diff --git a/arkane/commonTest.py b/arkane/commonTest.py index ec182293d0..8680db14ab 100644 --- a/arkane/commonTest.py +++ b/arkane/commonTest.py @@ -56,13 +56,13 @@ def test_check_conformer_energy(self): """ test the check_conformer_energy function with an list of energies. """ - Vlist = [-272.2779012225, -272.2774933703, -272.2768397635, -272.2778432059, -272.278645477, -272.2789602654, + v_list = [-272.2779012225, -272.2774933703, -272.2768397635, -272.2778432059, -272.278645477, -272.2789602654, -272.2788749196, -272.278496709, -272.2779350675, -272.2777008843, -272.2777167286, -272.2780937643, -272.2784838846, -272.2788050464, -272.2787865352, -272.2785091607, -272.2779977452, -272.2777957743, -272.2779134906, -272.2781827547, -272.278443339, -272.2788244214, -272.2787748749] - Vlist = numpy.array(Vlist, numpy.float64) - Vdiff = (Vlist[0] - numpy.min(Vlist)) * constants.E_h * constants.Na / 1000 - self.assertAlmostEqual(Vdiff / 2.7805169838282797, 1, 5) + v_list = numpy.array(v_list, numpy.float64) + v_diff = (v_list[0] - numpy.min(v_list)) * constants.E_h * constants.Na / 1000 + self.assertAlmostEqual(v_diff / 2.7805169838282797, 1, 5) class TestArkaneJob(unittest.TestCase): @@ -270,24 +270,6 @@ def testTransitionStateStatmech(self): job.load() -class TestStatmech(unittest.TestCase): - """ - Contains unit tests of statmech.py - """ - @classmethod - def setUp(self): - arkane = Arkane() - self.job_list = arkane.loadInputFile(os.path.join(os.path.dirname(os.path.abspath(__file__)), - 'data', 'Benzyl', 'input.py')) - - def test_gaussian_log_file_error(self): - """Test that the proper error is raised if gaussian geometry and frequency file paths are the same""" - job = self.job_list[-2] - self.assertTrue(isinstance(job, StatMechJob)) - with self.assertRaises(InputError): - job.load() - - class TestGetMass(unittest.TestCase): """ Contains unit tests of common.py diff --git a/arkane/data/NCC_CRotor.out b/arkane/data/NCC_CRotor.out new file mode 100644 index 0000000000..0db543e8e7 --- /dev/null +++ b/arkane/data/NCC_CRotor.out @@ -0,0 +1,74462 @@ + +Running Job 1 of 1 input.in +qchem input.in_14646.0 /home/alongd/scratch/qlscratch/qchem14646/ 8 +/opt/qchem/bin/mpi/mpirun_qchem -machinefile /tmp/521155.1.long2/hostfile -np 8 /opt/qchem/exe/qcprog.exe input.in_14646.0 /home/alongd/scratch/qlscratch/qchem14646/ + +Process 0 of 8 is on node37.cluster - thread support 0 +Process 2 of 8 is on node37.cluster - thread support 0 +Process 6 of 8 is on node37.cluster - thread support 0 +Process 7 of 8 is on node37.cluster - thread support 0 +initial socket setup ...start +initial socket setup ...done +now start server 0 ... + +cmd = /usr/bin/ssh node96 /opt/qchem/bin/get_hostid 1186464652 > /home/alongd/scratch/qlscratch/qchem14646/lic.dat + +cmd = /usr/bin/ssh node93 /opt/qchem/bin/get_hostid 1186464652 > /home/alongd/scratch/qlscratch/qchem14646/lic.dat + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 4.4, Q-Chem, Inc., Pleasanton, CA (2016) + + Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, + T. Kus, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, + M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, + P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, + S. A. Baeppler, G. J. O. Beran, Y. A. Bernard, E. Berquist, + K. Brandhorst, K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, + Y. Chen, S. H. Chien, K. D. Closser, M. P. Coons, D. L. Crittenden, + S. Dasgupta, M. Diedenhofen, R. A. DiStasio Jr., H. Do, A. D. Dutoi, + R. G. Edgar, P.-T. Fang, S. Fatehi, Q. Feng, L. Fusti-Molnar, + A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, A. Gunina, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein, + Z. C. Holden, K. Hui, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, + Jaehoon Kim, Jihan Kim, R. A. King, P. Klunzinger, D. Kosenkov, + T. Kowalczyk, C. M. Krauter, A. Kunitsa, K. U. Lao, A. Laurent, + K. V. Lawler, D. Lefrancois, S. Lehtola, S. V. Levchenko, C. Y. Lin, + Y.-S. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, + S. F. Manzer, S.-P. Mao, Y. Mao, N. Mardirossian, A. V. Marenich, + L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, J.-M. Mewes, + A. F. Morrison, K. Nanda, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill, + J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, F. Plasser, + A. Prociuk, D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, + S. M. Sharada, S. Sharma, D. W. Small, A. Sodt, T. Stauch, T. Stein, + D. Stuck, Y.-C. Su, A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, + T. Wang, M. A. Watson, J. Wenzel, A. White, C. F. Williams, + V. Vanovschi, S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, + Y. Zhao, B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, + W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt, + H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, + J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, + C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, + V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, + J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, J. Baker, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + H. Dachsel, R. J. Doerksen, G. Hawkins, A. Heyden, S. Hirata, + G. Kedziora, F. J. Keil, C. Kelley, P. P. Korambath, W. Kurlancheek, + A. M. Lee, M. S. Lee, D. Liotard, I. Lotan, P. E. Maslen, N. Nair, + D. Neuhauser, R. Olson, B. Peters, J. Ritchie, N. E. Schultz, + N. Shenvi, A. C. Simmonett, K. S. Thanthiriwatte, Q. Wu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 4.4.0 for Intel X86 Linux + + Parts of Q-Chem use Armadillo 5.200.1 (Boston Tea Smuggler). + http://arma.sourceforge.net/ + + Q-Chem begins on Thu Jul 27 15:49:55 2017 + +Host: +0 + + Scratch files written to /home/alongd/scratch/qlscratch/qchem14646.0// + Apr2716 1281_ 20995 20993 4150 + Parallel job on 8 processors +Processing $rem in /opt/qchem/config/preferences. + MEM_TOTAL 2000 +Warning: disabling incdft. +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$molecule +0 1 +C 1.2290994110 -0.2648951642 0.0000138730 +C -0.0424050155 0.5765707840 -0.0000412512 +N -1.2895781384 -0.1844626053 -0.0000368083 +H 2.1239586838 0.3574632141 0.0000698482 +H 1.2639839348 -0.9052870957 -0.8820713487 +H 1.2638121798 -0.9052086023 0.8821487436 +H -0.0520579379 1.2294511413 -0.8732462014 +H -0.0521267345 1.2293275761 0.8732588111 +H -1.3202626955 -0.7925234756 -0.8100269567 +H -1.3204268343 -0.7920382396 0.8102890308 +$end + +!Scan at UM06-2x/cc-pVTZ level and basis set +$rem +JOBTYPE pes_scan +METHOD M06-2X +UNRESTRICTED true +BASIS cc-pvtz +$end + +$scan +tors 4 1 2 3 -180 180 10 +$end + +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2290994110 -0.2648951642 0.0000138730 + 2 C -0.0424050155 0.5765707840 -0.0000412512 + 3 N -1.2895781384 -0.1844626053 -0.0000368083 + 4 H 2.1239586838 0.3574632141 0.0000698482 + 5 H 1.2639839348 -0.9052870957 -0.8820713487 + 6 H 1.2638121798 -0.9052086023 0.8821487436 + 7 H -0.0520579379 1.2294511413 -0.8732462014 + 8 H -0.0521267345 1.2293275761 0.8732588111 + 9 H -1.3202626955 -0.7925234756 -0.8100269566 + 10 H -1.3204268343 -0.7920382396 0.8102890309 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0395488492 hartrees + There are 13 alpha and 13 beta electrons + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + + Total QAlloc Memory Limit 2000 MB + Mega-Array Size 61 MB + MEM_STATIC part 62 MB +A total of 1 constraints + + 1 + 1 3.0100000 + 2 4.0100000 + 3 1.0100000 + 4 2.0100000 + 5 3.0100000 + 6-180.0000000 + 7 180.0000000 + 8 10.0000000 + 9 0.0000000 + 10 0.0000000 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524726 + N ( 3) 2.519962 1.461031 + H ( 4) 1.090001 2.177416 3.456287 + H ( 5) 1.090593 2.163454 2.796114 1.764162 + H ( 6) 1.090582 2.163361 2.795984 1.764159 1.764220 + H ( 7) 2.153374 1.090336 2.071980 2.501618 2.507818 3.060996 + H ( 8) 2.153323 1.090339 2.071891 2.501590 3.061031 2.507592 + H ( 9) 2.726500 2.040445 1.013293 3.720401 2.587709 3.090890 + H ( 10) 2.726630 2.040359 1.013276 3.720430 3.091292 2.587714 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746505 + H ( 9) 2.387618 2.920531 + H ( 10) 2.920526 2.387147 1.620316 + + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + + ------------------------------------------------------- + OpenMP Integral Computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + Integral Job Info: + Integral job number is 11 + Integral operator is 1 + short-range coefficients 0 + long-range coefficients 100000000 + Omega coefficients 0 + if combine SR and LR in K 0 + Integral screening is 0 + Integral computing path is 2 + max size of driver memory is 800000 + size of driver memory is 776718 + size of scratch memory is 4556032 + max col of scratch BK array 10000 + max len of scratch array in speh3 662 + max len of scratch index in speh4 32 + max int batch size is 520 + min int batch size is 52 + fixed nKL is 52 + max L of basis functions is 3 + order of int derivative is 0 + number of shells is 72 + number of basis is 210 + number of cartesian basis is 210 + number of contracted shell pairs 2593 + number of primitive shell pairs 6715 + maxK2 (contraction) of shell pair 49 + max number of K2 of shell pair 1 + max number of CS2 of shell pair 422 + max number of PS2 of shell pair 931 + mem total for path MDJ 59272 + ------------------------------------------------------- + Smallest overlap matrix eigenvalue = 8.56E-04 + + Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000026 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0854809164 3.49E-02 + 2 -134.9354924237 1.34E-02 + 3 -135.1006663636 4.00E-03 + 4 -135.1231003168 2.88E-03 + 5 -135.1527025709 2.92E-04 + 6 -135.1530126018 5.90E-05 + 7 -135.1530276908 8.52E-06 + 8 -135.1530280326 3.08E-06 + 9 -135.1530280690 9.02E-07 + 10 -135.1530280730 1.06E-07 + 11 -135.1530280731 2.56E-08 + 12 -135.1530280731 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.98 s wall 26.67 s + SCF energy in the final basis set = -135.1530280731 + Total energy in the final basis set = -135.1530280731 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.421 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.638 0.677 0.761 0.790 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.126 1.182 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.332 1.345 1.359 1.423 1.423 1.461 1.493 + 1.569 1.569 1.607 1.620 1.688 1.754 1.868 1.875 + 2.250 2.287 2.299 2.332 2.419 2.440 2.484 2.551 + 2.607 2.667 2.675 2.678 2.792 2.811 2.835 2.846 + 2.894 2.915 2.940 2.988 2.993 2.994 3.075 3.093 + 3.105 3.114 3.150 3.220 3.230 3.234 3.273 3.308 + 3.317 3.336 3.359 3.402 3.442 3.444 3.475 3.494 + 3.505 3.532 3.557 3.635 3.643 3.650 3.687 3.738 + 3.773 3.781 3.821 3.822 3.846 3.895 3.896 3.925 + 3.930 3.960 3.993 4.023 4.046 4.080 4.123 4.130 + 4.151 4.191 4.202 4.255 4.274 4.309 4.325 4.358 + 4.368 4.471 4.486 4.697 4.709 4.758 4.765 4.816 + 4.831 4.875 4.879 4.934 4.967 5.035 5.100 5.131 + 5.193 5.260 5.264 5.310 5.319 5.356 5.385 5.453 + 5.529 5.560 5.666 5.749 5.777 5.805 5.813 5.891 + 6.039 6.068 6.148 6.720 12.158 12.823 13.424 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.421 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.638 0.677 0.761 0.790 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.126 1.182 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.332 1.345 1.359 1.423 1.423 1.461 1.493 + 1.569 1.569 1.607 1.620 1.688 1.754 1.868 1.875 + 2.250 2.287 2.299 2.332 2.419 2.440 2.484 2.551 + 2.607 2.667 2.675 2.678 2.792 2.811 2.835 2.846 + 2.894 2.915 2.940 2.988 2.993 2.994 3.075 3.093 + 3.105 3.114 3.150 3.220 3.230 3.234 3.273 3.308 + 3.317 3.336 3.359 3.402 3.442 3.444 3.475 3.494 + 3.505 3.532 3.557 3.635 3.643 3.650 3.687 3.738 + 3.773 3.781 3.821 3.822 3.846 3.895 3.896 3.925 + 3.930 3.960 3.993 4.023 4.046 4.080 4.123 4.130 + 4.151 4.191 4.202 4.255 4.274 4.309 4.325 4.358 + 4.368 4.471 4.486 4.697 4.709 4.758 4.765 4.816 + 4.831 4.875 4.879 4.934 4.967 5.035 5.100 5.131 + 5.193 5.260 5.264 5.310 5.319 5.356 5.385 5.453 + 5.529 5.560 5.666 5.749 5.777 5.805 5.813 5.891 + 6.039 6.068 6.148 6.720 12.158 12.823 13.424 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.314600 0.000000 + 2 C -0.126990 0.000000 + 3 N -0.414422 0.000000 + 4 H 0.097367 0.000000 + 5 H 0.098086 0.000000 + 6 H 0.098083 0.000000 + 7 H 0.113027 0.000000 + 8 H 0.113024 0.000000 + 9 H 0.168211 0.000000 + 10 H 0.168215 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0008 Y -0.8152 Z 0.0004 + Tot 1.2908 + Quadrupole Moments (Debye-Ang) + XX -24.3916 XY 2.2006 YY -20.1337 + XZ -0.0011 YZ 0.0004 ZZ -19.2368 + Octopole Moments (Debye-Ang^2) + XXX 4.5384 XXY -2.8096 XYY -2.2164 + YYY -1.0775 XXZ 0.0018 XYZ -0.0002 + YYZ -0.0009 XZZ -2.8685 YZZ -1.4941 + ZZZ 0.0011 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.7306 XXXY 9.5993 XXYY -38.5842 + XYYY 3.5737 YYYY -63.6009 XXXZ -0.0041 + XXYZ 0.0007 XYYZ 0.0004 YYYZ 0.0011 + XXZZ -34.7619 XYZZ 1.7672 YYZZ -14.5138 + XZZZ -0.0020 YZZZ 0.0001 ZZZZ -38.1876 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001223 -0.0001497 0.0000436 -0.0000423 0.0000066 -0.0000007 + 2 -0.0001667 0.0001519 0.0000727 0.0000491 0.0000302 0.0000375 + 3 0.0000015 -0.0000048 0.0000066 0.0000003 -0.0000065 0.0000028 + 7 8 9 10 + 1 -0.0000049 -0.0000086 0.0000145 0.0000191 + 2 -0.0000524 -0.0000587 -0.0000387 -0.0000248 + 3 0.0000010 0.0000049 -0.0000481 0.0000423 + Max gradient component = 1.667E-04 + RMS gradient = 6.198E-05 + Gradient time: CPU 6.09 s wall 6.62 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2290994110 -0.2648951642 0.0000138730 + 2 C -0.0424050155 0.5765707840 -0.0000412512 + 3 N -1.2895781384 -0.1844626053 -0.0000368083 + 4 H 2.1239586838 0.3574632141 0.0000698482 + 5 H 1.2639839348 -0.9052870957 -0.8820713487 + 6 H 1.2638121798 -0.9052086023 0.8821487436 + 7 H -0.0520579379 1.2294511413 -0.8732462014 + 8 H -0.0521267345 1.2293275761 0.8732588111 + 9 H -1.3202626955 -0.7925234756 -0.8100269566 + 10 H -1.3204268343 -0.7920382396 0.8102890309 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.153028073 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -179.996 -180.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.054086 0.072352 0.075762 0.081381 + 0.083538 0.114005 0.135703 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220146 0.299159 0.347442 0.347455 + 0.347735 0.347738 0.348125 0.368355 0.454255 0.454284 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000000 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00000018 + Step Taken. Stepsize is 0.001073 + + Maximum Tolerance Cnvgd? + Gradient 0.000131 0.000300 YES + Displacement 0.000618 0.001200 YES + Energy change ********* 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524726 + N ( 3) 2.519962 1.461031 + H ( 4) 1.090001 2.177416 3.456287 + H ( 5) 1.090593 2.163454 2.796114 1.764162 + H ( 6) 1.090582 2.163361 2.795984 1.764159 1.764220 + H ( 7) 2.153374 1.090336 2.071980 2.501618 2.507818 3.060996 + H ( 8) 2.153323 1.090339 2.071891 2.501590 3.061031 2.507592 + H ( 9) 2.726500 2.040445 1.013293 3.720401 2.587709 3.090890 + H ( 10) 2.726630 2.040359 1.013276 3.720430 3.091292 2.587714 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746505 + H ( 9) 2.387618 2.920531 + H ( 10) 2.920526 2.387147 1.620316 + + Final energy is -135.153028073137 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2290994110 -0.2648951642 0.0000138730 + 2 C -0.0424050155 0.5765707840 -0.0000412512 + 3 N -1.2895781384 -0.1844626053 -0.0000368083 + 4 H 2.1239586838 0.3574632141 0.0000698482 + 5 H 1.2639839348 -0.9052870957 -0.8820713487 + 6 H 1.2638121798 -0.9052086023 0.8821487436 + 7 H -0.0520579379 1.2294511413 -0.8732462014 + 8 H -0.0521267345 1.2293275761 0.8732588111 + 9 H -1.3202626955 -0.7925234756 -0.8100269566 + 10 H -1.3204268343 -0.7920382396 0.8102890309 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090336 +H 1 1.090339 2 106.432475 +N 1 1.461031 2 107.718858 3 -115.290737 0 +H 4 1.013276 1 109.774730 2 179.026156 0 +H 4 1.013293 1 109.780843 2 -64.625297 0 +C 1 1.524726 2 109.747226 3 118.689890 0 +H 7 1.090001 1 111.685988 2 -58.310380 0 +H 7 1.090582 1 110.523911 2 -178.576320 0 +H 7 1.090593 1 110.530574 2 61.959446 0 +$end + +PES scan, value: -180.0000 energy: -135.1530280731 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524726 + N ( 3) 2.519962 1.461031 + H ( 4) 1.090001 2.177416 3.456287 + H ( 5) 1.090593 2.163454 2.796114 1.764162 + H ( 6) 1.090582 2.163361 2.795984 1.764159 1.764220 + H ( 7) 2.153374 1.090336 2.071980 2.501618 2.507818 3.060996 + H ( 8) 2.153323 1.090339 2.071891 2.501590 3.061031 2.507592 + H ( 9) 2.726500 2.040445 1.013293 3.720401 2.587709 3.090890 + H ( 10) 2.726630 2.040359 1.013276 3.720430 3.091292 2.587714 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746505 + H ( 9) 2.387618 2.920531 + H ( 10) 2.920526 2.387147 1.620316 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0854809137 3.49E-02 + 2 -134.9354924210 1.34E-02 + 3 -135.1006663609 4.00E-03 + 4 -135.1231003141 2.88E-03 + 5 -135.1527025683 2.92E-04 + 6 -135.1530125991 5.90E-05 + 7 -135.1530276882 8.52E-06 + 8 -135.1530280300 3.08E-06 + 9 -135.1530280664 9.02E-07 + 10 -135.1530280704 1.06E-07 + 11 -135.1530280705 2.56E-08 + 12 -135.1530280705 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.98 s wall 24.13 s + SCF energy in the final basis set = -135.1530280705 + Total energy in the final basis set = -135.1530280705 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.421 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.638 0.677 0.761 0.790 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.126 1.182 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.332 1.345 1.359 1.423 1.423 1.461 1.493 + 1.569 1.569 1.607 1.620 1.688 1.754 1.868 1.875 + 2.250 2.287 2.299 2.332 2.419 2.440 2.484 2.551 + 2.607 2.667 2.675 2.678 2.792 2.811 2.835 2.846 + 2.894 2.915 2.940 2.988 2.993 2.994 3.075 3.093 + 3.105 3.114 3.150 3.220 3.230 3.234 3.273 3.308 + 3.317 3.336 3.359 3.402 3.442 3.444 3.475 3.494 + 3.505 3.532 3.557 3.635 3.643 3.650 3.687 3.738 + 3.773 3.781 3.821 3.822 3.846 3.895 3.896 3.925 + 3.930 3.960 3.993 4.023 4.046 4.080 4.123 4.130 + 4.151 4.191 4.202 4.255 4.274 4.309 4.325 4.358 + 4.368 4.471 4.486 4.697 4.709 4.758 4.765 4.816 + 4.831 4.875 4.879 4.934 4.967 5.035 5.100 5.131 + 5.193 5.260 5.264 5.310 5.319 5.356 5.385 5.453 + 5.529 5.560 5.666 5.749 5.777 5.805 5.813 5.891 + 6.039 6.068 6.148 6.720 12.158 12.823 13.424 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.421 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.638 0.677 0.761 0.790 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.126 1.182 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.332 1.345 1.359 1.423 1.423 1.461 1.493 + 1.569 1.569 1.607 1.620 1.688 1.754 1.868 1.875 + 2.250 2.287 2.299 2.332 2.419 2.440 2.484 2.551 + 2.607 2.667 2.675 2.678 2.792 2.811 2.835 2.846 + 2.894 2.915 2.940 2.988 2.993 2.994 3.075 3.093 + 3.105 3.114 3.150 3.220 3.230 3.234 3.273 3.308 + 3.317 3.336 3.359 3.402 3.442 3.444 3.475 3.494 + 3.505 3.532 3.557 3.635 3.643 3.650 3.687 3.738 + 3.773 3.781 3.821 3.822 3.846 3.895 3.896 3.925 + 3.930 3.960 3.993 4.023 4.046 4.080 4.123 4.130 + 4.151 4.191 4.202 4.255 4.274 4.309 4.325 4.358 + 4.368 4.471 4.486 4.697 4.709 4.758 4.765 4.816 + 4.831 4.875 4.879 4.934 4.967 5.035 5.100 5.131 + 5.193 5.260 5.264 5.310 5.319 5.356 5.385 5.453 + 5.529 5.560 5.666 5.749 5.777 5.805 5.813 5.891 + 6.039 6.068 6.148 6.720 12.158 12.823 13.424 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.314600 0.000000 + 2 C -0.126990 0.000000 + 3 N -0.414422 0.000000 + 4 H 0.097367 0.000000 + 5 H 0.098086 0.000000 + 6 H 0.098083 0.000000 + 7 H 0.113027 0.000000 + 8 H 0.113024 0.000000 + 9 H 0.168211 0.000000 + 10 H 0.168215 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0008 Y -0.8152 Z 0.0004 + Tot 1.2908 + Quadrupole Moments (Debye-Ang) + XX -24.3916 XY 2.2006 YY -20.1337 + XZ -0.0011 YZ 0.0004 ZZ -19.2368 + Octopole Moments (Debye-Ang^2) + XXX 4.5384 XXY -2.8096 XYY -2.2164 + YYY -1.0775 XXZ 0.0018 XYZ -0.0002 + YYZ -0.0009 XZZ -2.8685 YZZ -1.4941 + ZZZ 0.0011 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.7306 XXXY 9.5993 XXYY -38.5842 + XYYY 3.5737 YYYY -63.6009 XXXZ -0.0041 + XXYZ 0.0007 XYYZ 0.0004 YYYZ 0.0011 + XXZZ -34.7619 XYZZ 1.7672 YYZZ -14.5138 + XZZZ -0.0020 YZZZ 0.0001 ZZZZ -38.1876 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001223 -0.0001497 0.0000436 -0.0000423 0.0000066 -0.0000007 + 2 -0.0001667 0.0001519 0.0000727 0.0000491 0.0000302 0.0000375 + 3 0.0000015 -0.0000048 0.0000066 0.0000003 -0.0000065 0.0000028 + 7 8 9 10 + 1 -0.0000049 -0.0000086 0.0000145 0.0000191 + 2 -0.0000524 -0.0000587 -0.0000387 -0.0000248 + 3 0.0000010 0.0000049 -0.0000481 0.0000423 + Max gradient component = 1.667E-04 + RMS gradient = 6.198E-05 + Gradient time: CPU 6.18 s wall 6.76 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2290994110 -0.2648951642 0.0000138730 + 2 C -0.0424050155 0.5765707840 -0.0000412512 + 3 N -1.2895781384 -0.1844626053 -0.0000368083 + 4 H 2.1239586838 0.3574632141 0.0000698482 + 5 H 1.2639839348 -0.9052870957 -0.8820713487 + 6 H 1.2638121798 -0.9052086023 0.8821487436 + 7 H -0.0520579379 1.2294511413 -0.8732462014 + 8 H -0.0521267345 1.2293275761 0.8732588111 + 9 H -1.3202626955 -0.7925234756 -0.8100269566 + 10 H -1.3204268343 -0.7920382396 0.8102890309 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.153028070 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -179.996 -170.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.054086 0.072352 0.075762 0.081381 + 0.083538 0.114005 0.135703 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220146 0.299159 0.347442 0.347455 + 0.347735 0.347738 0.348125 0.368355 0.454255 0.454284 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01566749 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01434403 + Step Taken. Stepsize is 0.171888 + + Maximum Tolerance Cnvgd? + Gradient 0.174472 0.000300 NO + Displacement 0.171886 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.299802 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2292598142 -0.2638137544 -0.0340328155 + 2 C -0.0424719285 0.5769495498 -0.0393329403 + 3 N -1.2879706529 -0.1844058085 0.0239090962 + 4 H 2.1186536086 0.3537941063 0.0912011549 + 5 H 1.3083900894 -0.9028824786 -0.9142292506 + 6 H 1.2184795334 -0.9053758048 0.8478390985 + 7 H -0.0383520050 1.2542219825 -0.8938605119 + 8 H -0.0653289980 1.2042605398 0.8522348560 + 9 H -1.3528350296 -0.8029783656 -0.7759662718 + 10 H -1.2838275784 -0.7813724336 0.8425953250 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0586560171 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524537 + N ( 3) 2.519149 1.461139 + H ( 4) 1.090020 2.176534 3.449533 + H ( 5) 1.090604 2.186361 2.852613 1.801847 + H ( 6) 1.090604 2.138776 2.735133 1.722882 1.764362 + H ( 7) 2.156519 1.090382 2.115064 2.536492 2.543075 3.045818 + H ( 8) 2.148644 1.090383 2.027158 2.464193 3.073687 2.469565 + H ( 9) 2.740142 2.040559 1.013232 3.760497 2.666686 3.042842 + H ( 10) 2.711448 2.040539 1.013229 3.664707 3.133814 2.505383 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.747018 + H ( 9) 2.444144 2.887511 + H ( 10) 2.951293 2.329715 1.620176 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.40E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0868100796 3.49E-02 + 2 -134.9340285966 1.34E-02 + 3 -135.0991142085 4.00E-03 + 4 -135.1215319724 2.88E-03 + 5 -135.1511533188 2.91E-04 + 6 -135.1514618077 5.92E-05 + 7 -135.1514769537 8.52E-06 + 8 -135.1514772963 3.07E-06 + 9 -135.1514773325 9.03E-07 + 10 -135.1514773365 1.08E-07 + 11 -135.1514773366 2.67E-08 + 12 -135.1514773366 6.02E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 26.57 s + SCF energy in the final basis set = -135.1514773366 + Total energy in the final basis set = -135.1514773366 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.571 -0.506 + -0.480 -0.473 -0.421 -0.399 -0.305 + -- Virtual -- + 0.065 0.106 0.110 0.120 0.150 0.160 0.180 0.214 + 0.259 0.291 0.303 0.353 0.366 0.368 0.422 0.447 + 0.468 0.484 0.502 0.513 0.526 0.536 0.553 0.587 + 0.597 0.624 0.637 0.676 0.758 0.787 0.816 0.852 + 0.871 0.948 0.973 1.004 1.028 1.057 1.094 1.101 + 1.126 1.174 1.186 1.203 1.208 1.221 1.250 1.310 + 1.315 1.330 1.346 1.368 1.418 1.430 1.461 1.492 + 1.559 1.575 1.606 1.623 1.690 1.753 1.860 1.878 + 2.248 2.275 2.311 2.337 2.422 2.442 2.484 2.551 + 2.607 2.660 2.675 2.687 2.792 2.812 2.828 2.844 + 2.895 2.917 2.942 2.988 2.993 2.994 3.075 3.090 + 3.105 3.117 3.149 3.219 3.225 3.237 3.272 3.308 + 3.313 3.340 3.367 3.402 3.433 3.446 3.473 3.493 + 3.497 3.536 3.564 3.618 3.648 3.656 3.684 3.737 + 3.764 3.776 3.809 3.837 3.845 3.892 3.899 3.923 + 3.934 3.956 4.000 4.025 4.038 4.083 4.114 4.134 + 4.152 4.199 4.204 4.251 4.273 4.312 4.323 4.347 + 4.385 4.469 4.487 4.684 4.701 4.747 4.774 4.820 + 4.832 4.882 4.888 4.925 4.979 5.026 5.107 5.143 + 5.185 5.228 5.265 5.319 5.327 5.361 5.397 5.464 + 5.529 5.562 5.666 5.735 5.783 5.792 5.830 5.893 + 6.035 6.070 6.154 6.721 12.154 12.830 13.414 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.571 -0.506 + -0.480 -0.473 -0.421 -0.399 -0.305 + -- Virtual -- + 0.065 0.106 0.110 0.120 0.150 0.160 0.180 0.214 + 0.259 0.291 0.303 0.353 0.366 0.368 0.422 0.447 + 0.468 0.484 0.502 0.513 0.526 0.536 0.553 0.587 + 0.597 0.624 0.637 0.676 0.758 0.787 0.816 0.852 + 0.871 0.948 0.973 1.004 1.028 1.057 1.094 1.101 + 1.126 1.174 1.186 1.203 1.208 1.221 1.250 1.310 + 1.315 1.330 1.346 1.368 1.418 1.430 1.461 1.492 + 1.559 1.575 1.606 1.623 1.690 1.753 1.860 1.878 + 2.248 2.275 2.311 2.337 2.422 2.442 2.484 2.551 + 2.607 2.660 2.675 2.687 2.792 2.812 2.828 2.844 + 2.895 2.917 2.942 2.988 2.993 2.994 3.075 3.090 + 3.105 3.117 3.149 3.219 3.225 3.237 3.272 3.308 + 3.313 3.340 3.367 3.402 3.433 3.446 3.473 3.493 + 3.497 3.536 3.564 3.618 3.648 3.656 3.684 3.737 + 3.764 3.776 3.809 3.837 3.845 3.892 3.899 3.923 + 3.934 3.956 4.000 4.025 4.038 4.083 4.114 4.134 + 4.152 4.199 4.204 4.251 4.273 4.312 4.323 4.347 + 4.385 4.469 4.487 4.684 4.701 4.747 4.774 4.820 + 4.832 4.882 4.888 4.925 4.979 5.026 5.107 5.143 + 5.185 5.228 5.265 5.319 5.327 5.361 5.397 5.464 + 5.529 5.562 5.666 5.735 5.783 5.792 5.830 5.893 + 6.035 6.070 6.154 6.721 12.154 12.830 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.316622 0.000000 + 2 C -0.126761 0.000000 + 3 N -0.414606 0.000000 + 4 H 0.098801 0.000000 + 5 H 0.102759 0.000000 + 6 H 0.093424 0.000000 + 7 H 0.114560 0.000000 + 8 H 0.112007 0.000000 + 9 H 0.166041 0.000000 + 10 H 0.170397 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9995 Y -0.8170 Z 0.0078 + Tot 1.2909 + Quadrupole Moments (Debye-Ang) + XX -24.4082 XY 2.1864 YY -20.1409 + XZ 0.1423 YZ -0.0069 ZZ -19.2248 + Octopole Moments (Debye-Ang^2) + XXX 4.4368 XXY -2.8439 XYY -2.2281 + YYY -1.0936 XXZ 0.2247 XYZ 0.1683 + YYZ 0.0359 XZZ -2.8302 YZZ -1.4974 + ZZZ 0.7269 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.6539 XXXY 9.4861 XXYY -38.5620 + XYYY 3.5724 YYYY -63.5740 XXXZ 2.5653 + XXYZ 0.5231 XYYZ 0.2441 YYYZ 0.2253 + XXZZ -34.7058 XYZZ 1.7663 YYZZ -14.5233 + XZZZ 0.9266 YZZZ 0.3087 ZZZZ -38.3004 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007819 -0.0004975 0.0006644 -0.0009583 -0.0012714 0.0011414 + 2 0.0006502 0.0000357 0.0002522 -0.0009153 -0.0026962 0.0032639 + 3 -0.0100288 -0.0096205 0.0090285 0.0072742 0.0003670 0.0006389 + 7 8 9 10 + 1 0.0047387 -0.0048407 0.0009145 -0.0006730 + 2 0.0023712 -0.0029836 0.0008096 -0.0007877 + 3 0.0010741 0.0010766 0.0000293 0.0001609 + Max gradient component = 1.003E-02 + RMS gradient = 3.732E-03 + Gradient time: CPU 6.02 s wall 6.54 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2292598142 -0.2638137544 -0.0340328155 + 2 C -0.0424719285 0.5769495498 -0.0393329403 + 3 N -1.2879706529 -0.1844058085 0.0239090962 + 4 H 2.1186536086 0.3537941063 0.0912011549 + 5 H 1.3083900894 -0.9028824786 -0.9142292506 + 6 H 1.2184795334 -0.9053758048 0.8478390985 + 7 H -0.0383520050 1.2542219825 -0.8938605119 + 8 H -0.0653289980 1.2042605398 0.8522348560 + 9 H -1.3528350296 -0.8029783656 -0.7759662718 + 10 H -1.2838275784 -0.7813724336 0.8425953250 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151477337 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -170.148 -170.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.950894 0.045005 0.061664 0.072358 0.075881 0.081424 + 0.083555 0.114005 0.150072 0.159995 0.165555 0.220460 + 0.299259 0.347447 0.347660 0.347735 0.348087 0.349212 + 0.368421 0.454267 0.454528 1.055029 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00007751 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00078662 + Step Taken. Stepsize is 0.087585 + + Maximum Tolerance Cnvgd? + Gradient 0.010242 0.000300 NO + Displacement 0.063854 0.001200 NO + Energy change 0.001551 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.078196 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2310150793 -0.2633852676 -0.0286197040 + 2 C -0.0424166454 0.5757473277 -0.0380252239 + 3 N -1.2898684335 -0.1839191439 0.0204974159 + 4 H 2.1200422945 0.3544837012 0.1025548252 + 5 H 1.3163327721 -0.8903511510 -0.9151856523 + 6 H 1.2172560646 -0.9190953010 0.8448339440 + 7 H -0.0585355414 1.2448887806 -0.8978270811 + 8 H -0.0452631408 1.2131896644 0.8477143067 + 9 H -1.3610327832 -0.8060117830 -0.7767678314 + 10 H -1.2835328130 -0.7771492945 0.8411827414 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0129894903 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525077 + N ( 3) 2.522614 1.461730 + H ( 4) 1.090568 2.178290 3.453129 + H ( 5) 1.089204 2.182901 2.857767 1.797598 + H ( 6) 1.092276 2.144941 2.739651 1.728585 1.763040 + H ( 7) 2.166415 1.089619 2.097854 2.557301 2.539648 3.057342 + H ( 8) 2.139421 1.091272 2.045787 2.445646 3.063763 2.478024 + H ( 9) 2.751887 2.047864 1.013753 3.773306 2.682267 3.047943 + H ( 10) 2.709882 2.035609 1.012663 3.662033 3.139577 2.504817 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745880 + H ( 9) 2.432560 2.906435 + H ( 10) 2.934861 2.344100 1.620063 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.47E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0841290666 3.49E-02 + 2 -134.9344351581 1.34E-02 + 3 -135.0996719490 4.00E-03 + 4 -135.1220758537 2.88E-03 + 5 -135.1516734182 2.91E-04 + 6 -135.1519824509 5.91E-05 + 7 -135.1519975747 8.53E-06 + 8 -135.1519979178 3.08E-06 + 9 -135.1519979542 9.02E-07 + 10 -135.1519979582 1.08E-07 + 11 -135.1519979582 2.70E-08 + 12 -135.1519979582 6.15E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 26.27 s + SCF energy in the final basis set = -135.1519979582 + Total energy in the final basis set = -135.1519979582 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.400 -0.305 + -- Virtual -- + 0.065 0.106 0.110 0.120 0.149 0.161 0.180 0.214 + 0.259 0.291 0.303 0.352 0.366 0.370 0.422 0.447 + 0.468 0.484 0.502 0.513 0.526 0.535 0.552 0.587 + 0.597 0.624 0.637 0.675 0.759 0.786 0.816 0.854 + 0.870 0.947 0.973 1.005 1.027 1.057 1.093 1.101 + 1.127 1.174 1.183 1.204 1.210 1.223 1.249 1.309 + 1.314 1.330 1.344 1.366 1.420 1.429 1.462 1.492 + 1.562 1.573 1.606 1.622 1.690 1.753 1.863 1.877 + 2.249 2.271 2.314 2.334 2.421 2.441 2.484 2.551 + 2.606 2.665 2.675 2.682 2.792 2.811 2.828 2.846 + 2.894 2.917 2.941 2.989 2.992 2.995 3.076 3.087 + 3.105 3.117 3.149 3.219 3.228 3.236 3.273 3.310 + 3.313 3.341 3.361 3.402 3.435 3.444 3.472 3.494 + 3.500 3.535 3.562 3.619 3.646 3.656 3.681 3.737 + 3.768 3.775 3.804 3.837 3.845 3.891 3.900 3.922 + 3.935 3.956 3.998 4.026 4.041 4.082 4.114 4.133 + 4.153 4.194 4.206 4.253 4.272 4.311 4.324 4.350 + 4.380 4.470 4.487 4.689 4.702 4.744 4.772 4.818 + 4.827 4.881 4.884 4.928 4.972 5.026 5.105 5.138 + 5.185 5.232 5.267 5.320 5.322 5.360 5.392 5.458 + 5.528 5.561 5.666 5.746 5.779 5.788 5.827 5.892 + 6.036 6.069 6.150 6.721 12.143 12.822 13.403 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.400 -0.305 + -- Virtual -- + 0.065 0.106 0.110 0.120 0.149 0.161 0.180 0.214 + 0.259 0.291 0.303 0.352 0.366 0.370 0.422 0.447 + 0.468 0.484 0.502 0.513 0.526 0.535 0.552 0.587 + 0.597 0.624 0.637 0.675 0.759 0.786 0.816 0.854 + 0.870 0.947 0.973 1.005 1.027 1.057 1.093 1.101 + 1.127 1.174 1.183 1.204 1.210 1.223 1.249 1.309 + 1.314 1.330 1.344 1.366 1.420 1.429 1.462 1.492 + 1.562 1.573 1.606 1.622 1.690 1.753 1.863 1.877 + 2.249 2.271 2.314 2.334 2.421 2.441 2.484 2.551 + 2.606 2.665 2.675 2.682 2.792 2.811 2.828 2.846 + 2.894 2.917 2.941 2.989 2.992 2.995 3.076 3.087 + 3.105 3.117 3.149 3.219 3.228 3.236 3.273 3.310 + 3.313 3.341 3.361 3.402 3.435 3.444 3.472 3.494 + 3.500 3.535 3.562 3.619 3.646 3.656 3.681 3.737 + 3.768 3.775 3.804 3.837 3.845 3.891 3.900 3.922 + 3.935 3.956 3.998 4.026 4.041 4.082 4.114 4.133 + 4.153 4.194 4.206 4.253 4.272 4.311 4.324 4.350 + 4.380 4.470 4.487 4.689 4.702 4.744 4.772 4.818 + 4.827 4.881 4.884 4.928 4.972 5.026 5.105 5.138 + 5.185 5.232 5.267 5.320 5.322 5.360 5.392 5.458 + 5.528 5.561 5.666 5.746 5.779 5.788 5.827 5.892 + 6.036 6.069 6.150 6.721 12.143 12.822 13.403 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.316607 0.000000 + 2 C -0.126252 0.000000 + 3 N -0.414956 0.000000 + 4 H 0.098668 0.000000 + 5 H 0.102838 0.000000 + 6 H 0.093582 0.000000 + 7 H 0.114563 0.000000 + 8 H 0.111553 0.000000 + 9 H 0.167367 0.000000 + 10 H 0.169245 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9961 Y -0.8193 Z 0.0040 + Tot 1.2898 + Quadrupole Moments (Debye-Ang) + XX -24.3860 XY 2.1949 YY -20.1408 + XZ 0.1951 YZ 0.0022 ZZ -19.2326 + Octopole Moments (Debye-Ang^2) + XXX 4.4135 XXY -2.8771 XYY -2.2312 + YYY -1.0909 XXZ 0.1565 XYZ 0.1666 + YYZ 0.0523 XZZ -2.8363 YZZ -1.4905 + ZZZ 0.6311 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.0508 XXXY 9.5607 XXYY -38.6184 + XYYY 3.5737 YYYY -63.5096 XXXZ 2.3428 + XXYZ 0.5773 XYYZ 0.2972 YYYZ 0.2629 + XXZZ -34.7618 XYZZ 1.7701 YYZZ -14.5149 + XZZZ 0.6713 YZZZ 0.3197 ZZZZ -38.2872 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007797 -0.0002470 -0.0001529 -0.0004871 -0.0014067 0.0013474 + 2 0.0009959 -0.0001623 0.0000182 -0.0008018 -0.0017385 0.0018873 + 3 -0.0085389 -0.0078169 0.0053771 0.0066407 0.0009841 0.0011516 + 7 8 9 10 + 1 0.0018651 -0.0017697 -0.0001693 0.0002404 + 2 0.0017432 -0.0018745 -0.0000870 0.0000195 + 3 0.0011931 0.0012603 -0.0001008 -0.0001504 + Max gradient component = 8.539E-03 + RMS gradient = 2.820E-03 + Gradient time: CPU 6.02 s wall 6.57 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2310150793 -0.2633852676 -0.0286197040 + 2 C -0.0424166454 0.5757473277 -0.0380252239 + 3 N -1.2898684335 -0.1839191439 0.0204974159 + 4 H 2.1200422945 0.3544837012 0.1025548252 + 5 H 1.3163327721 -0.8903511510 -0.9151856523 + 6 H 1.2172560646 -0.9190953010 0.8448339440 + 7 H -0.0585355414 1.2448887806 -0.8978270811 + 8 H -0.0452631408 1.2131896644 0.8477143067 + 9 H -1.3610327832 -0.8060117830 -0.7767678314 + 10 H -1.2835328130 -0.7771492945 0.8411827414 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151997958 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -170.000 -170.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.026835 0.045012 0.072347 0.075552 0.081415 0.083573 + 0.113991 0.143841 0.159855 0.159998 0.201717 0.220984 + 0.299623 0.347431 0.347669 0.347736 0.348093 0.353159 + 0.371241 0.454267 0.457059 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00067819 + Step Taken. Stepsize is 0.155772 + + Maximum Tolerance Cnvgd? + Gradient 0.003266 0.000300 NO + Displacement 0.114795 0.001200 NO + Energy change -0.000521 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.125955 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2322557406 -0.2639341106 -0.0207421258 + 2 C -0.0419997229 0.5739292285 -0.0310948471 + 3 N -1.2906477975 -0.1827416849 0.0218352025 + 4 H 2.1195959016 0.3558624900 0.1146271839 + 5 H 1.3309736078 -0.8631628661 -0.9243636518 + 6 H 1.2090396732 -0.9479847947 0.8316849731 + 7 H -0.0763524032 1.2227125789 -0.9053106887 + 8 H -0.0279593521 1.2336167932 0.8385615728 + 9 H -1.3529939504 -0.8099525257 -0.7718590338 + 10 H -1.2979148439 -0.7699475758 0.8470191556 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0024280717 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525073 + N ( 3) 2.524569 1.460984 + H ( 4) 1.090800 2.177449 3.453761 + H ( 5) 1.088739 2.179041 2.869001 1.785343 + H ( 6) 1.093205 2.150747 2.736767 1.744506 1.762319 + H ( 7) 2.169109 1.089198 2.075913 2.571749 2.516308 3.062893 + H ( 8) 2.137570 1.091644 2.065792 2.430335 3.057955 2.507907 + H ( 9) 2.746967 2.045132 1.013524 3.768801 2.688823 3.025628 + H ( 10) 2.722283 2.038237 1.012814 3.671951 3.171363 2.513315 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744578 + H ( 9) 2.404028 2.919820 + H ( 10) 2.921227 2.372157 1.620309 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.56E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0841384791 3.49E-02 + 2 -134.9349552144 1.34E-02 + 3 -135.1001375351 4.00E-03 + 4 -135.1225276721 2.87E-03 + 5 -135.1521004178 2.91E-04 + 6 -135.1524082962 5.90E-05 + 7 -135.1524233791 8.53E-06 + 8 -135.1524237217 3.08E-06 + 9 -135.1524237583 8.99E-07 + 10 -135.1524237622 1.08E-07 + 11 -135.1524237623 2.67E-08 + 12 -135.1524237623 5.97E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 26.72 s + SCF energy in the final basis set = -135.1524237623 + Total energy in the final basis set = -135.1524237623 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.421 -0.399 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.149 0.162 0.179 0.214 + 0.260 0.291 0.303 0.352 0.365 0.370 0.421 0.448 + 0.468 0.484 0.502 0.513 0.527 0.535 0.551 0.586 + 0.597 0.623 0.637 0.675 0.760 0.785 0.817 0.858 + 0.868 0.946 0.973 1.006 1.025 1.056 1.093 1.102 + 1.126 1.170 1.186 1.204 1.212 1.224 1.250 1.308 + 1.316 1.329 1.343 1.364 1.421 1.426 1.461 1.492 + 1.565 1.570 1.605 1.621 1.689 1.752 1.867 1.873 + 2.249 2.268 2.318 2.331 2.420 2.437 2.486 2.551 + 2.606 2.667 2.675 2.678 2.792 2.812 2.831 2.849 + 2.893 2.916 2.942 2.987 2.991 2.998 3.076 3.080 + 3.106 3.119 3.148 3.219 3.223 3.244 3.272 3.313 + 3.314 3.338 3.358 3.404 3.438 3.441 3.473 3.494 + 3.505 3.531 3.560 3.622 3.645 3.655 3.682 3.735 + 3.768 3.779 3.803 3.833 3.847 3.889 3.900 3.923 + 3.934 3.959 3.996 4.029 4.045 4.080 4.115 4.131 + 4.155 4.191 4.205 4.256 4.269 4.310 4.325 4.353 + 4.375 4.469 4.484 4.693 4.706 4.745 4.768 4.816 + 4.831 4.877 4.882 4.930 4.967 5.031 5.104 5.132 + 5.185 5.240 5.270 5.311 5.322 5.359 5.385 5.452 + 5.527 5.560 5.667 5.750 5.776 5.793 5.820 5.891 + 6.041 6.070 6.147 6.722 12.130 12.818 13.403 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.421 -0.399 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.149 0.162 0.179 0.214 + 0.260 0.291 0.303 0.352 0.365 0.370 0.421 0.448 + 0.468 0.484 0.502 0.513 0.527 0.535 0.551 0.586 + 0.597 0.623 0.637 0.675 0.760 0.785 0.817 0.858 + 0.868 0.946 0.973 1.006 1.025 1.056 1.093 1.102 + 1.126 1.170 1.186 1.204 1.212 1.224 1.250 1.308 + 1.316 1.329 1.343 1.364 1.421 1.426 1.461 1.492 + 1.565 1.570 1.605 1.621 1.689 1.752 1.867 1.873 + 2.249 2.268 2.318 2.331 2.420 2.437 2.486 2.551 + 2.606 2.667 2.675 2.678 2.792 2.812 2.831 2.849 + 2.893 2.916 2.942 2.987 2.991 2.998 3.076 3.080 + 3.106 3.119 3.148 3.219 3.223 3.244 3.272 3.313 + 3.314 3.338 3.358 3.404 3.438 3.441 3.473 3.494 + 3.505 3.531 3.560 3.622 3.645 3.655 3.682 3.735 + 3.768 3.779 3.803 3.833 3.847 3.889 3.900 3.923 + 3.934 3.959 3.996 4.029 4.045 4.080 4.115 4.131 + 4.155 4.191 4.205 4.256 4.269 4.310 4.325 4.353 + 4.375 4.469 4.484 4.693 4.706 4.745 4.768 4.816 + 4.831 4.877 4.882 4.930 4.967 5.031 5.104 5.132 + 5.185 5.240 5.270 5.311 5.322 5.359 5.385 5.452 + 5.527 5.560 5.667 5.750 5.776 5.793 5.820 5.891 + 6.041 6.070 6.147 6.722 12.130 12.818 13.403 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.316368 0.000000 + 2 C -0.125878 0.000000 + 3 N -0.415425 0.000000 + 4 H 0.098132 0.000000 + 5 H 0.102506 0.000000 + 6 H 0.094395 0.000000 + 7 H 0.114038 0.000000 + 8 H 0.111693 0.000000 + 9 H 0.168210 0.000000 + 10 H 0.168698 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9901 Y -0.8214 Z 0.0065 + Tot 1.2865 + Quadrupole Moments (Debye-Ang) + XX -24.3664 XY 2.2068 YY -20.1423 + XZ 0.1464 YZ 0.0081 ZZ -19.2373 + Octopole Moments (Debye-Ang^2) + XXX 4.3718 XXY -2.8820 XYY -2.2285 + YYY -1.0822 XXZ 0.1072 XYZ 0.1832 + YYZ 0.0847 XZZ -2.8598 YZZ -1.4828 + ZZZ 0.3678 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.3002 XXXY 9.6707 XXYY -38.6482 + XYYY 3.6094 YYYY -63.4312 XXXZ 1.8912 + XXYZ 0.5361 XYYZ 0.4038 YYYZ 0.3174 + XXZZ -34.7724 XYZZ 1.7917 YYZZ -14.5190 + XZZZ 0.4773 YZZZ 0.2941 ZZZZ -38.2542 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004825 -0.0000160 -0.0001243 -0.0001535 -0.0006591 0.0005843 + 2 0.0012497 -0.0007535 0.0002996 -0.0004037 -0.0006213 0.0002059 + 3 -0.0056221 -0.0045880 0.0017944 0.0044412 0.0011045 0.0010950 + 7 8 9 10 + 1 -0.0007869 0.0007233 -0.0002318 0.0001815 + 2 0.0005339 -0.0004438 -0.0001670 0.0001003 + 3 0.0010016 0.0007737 0.0000078 -0.0000083 + Max gradient component = 5.622E-03 + RMS gradient = 1.686E-03 + Gradient time: CPU 6.04 s wall 6.51 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2322557406 -0.2639341106 -0.0207421258 + 2 C -0.0419997229 0.5739292285 -0.0310948471 + 3 N -1.2906477975 -0.1827416849 0.0218352025 + 4 H 2.1195959016 0.3558624900 0.1146271839 + 5 H 1.3309736078 -0.8631628661 -0.9243636518 + 6 H 1.2090396732 -0.9479847947 0.8316849731 + 7 H -0.0763524032 1.2227125789 -0.9053106887 + 8 H -0.0279593521 1.2336167932 0.8385615728 + 9 H -1.3529939504 -0.8099525257 -0.7718590338 + 10 H -1.2979148439 -0.7699475758 0.8470191556 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152423762 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -170.000 -170.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017438 0.045020 0.072351 0.075469 0.081458 0.083596 + 0.114107 0.155098 0.159965 0.159999 0.160344 0.209843 + 0.225621 0.299627 0.347449 0.347669 0.347772 0.348106 + 0.359014 0.371607 0.454269 0.457073 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00016177 + Step Taken. Stepsize is 0.085460 + + Maximum Tolerance Cnvgd? + Gradient 0.002114 0.000300 NO + Displacement 0.058798 0.001200 NO + Energy change -0.000426 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.076437 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2316837158 -0.2647046577 -0.0162239918 + 2 C -0.0420572817 0.5743052228 -0.0265039193 + 3 N -1.2903387912 -0.1828676092 0.0243219435 + 4 H 2.1187500458 0.3547685742 0.1207931564 + 5 H 1.3360805670 -0.8443242378 -0.9328569375 + 6 H 1.2032906343 -0.9660720288 0.8208112777 + 7 H -0.0737829508 1.2106183554 -0.9107244548 + 8 H -0.0297642945 1.2463122140 0.8331921005 + 9 H -1.3452548778 -0.8152444897 -0.7657856485 + 10 H -1.3046099139 -0.7643938105 0.8533342143 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0056836992 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525274 + N ( 3) 2.523676 1.460856 + H ( 4) 1.090600 2.176920 3.452571 + H ( 5) 1.089529 2.175603 2.872594 1.777800 + H ( 6) 1.092406 2.154436 2.732397 1.752915 1.762898 + H ( 7) 2.163551 1.089838 2.072709 2.569768 2.492187 3.060574 + H ( 8) 2.143812 1.091248 2.070235 2.432792 3.058631 2.532829 + H ( 9) 2.739626 2.043455 1.013502 3.762218 2.686693 3.005848 + H ( 10) 2.727381 2.039674 1.012738 3.675396 3.189062 2.516207 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744837 + H ( 9) 2.396199 2.921859 + H ( 10) 2.920190 2.380877 1.620428 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.58E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0839935440 3.49E-02 + 2 -134.9351211009 1.34E-02 + 3 -135.1002681854 4.00E-03 + 4 -135.1226425071 2.87E-03 + 5 -135.1522080206 2.91E-04 + 6 -135.1525153124 5.90E-05 + 7 -135.1525303785 8.52E-06 + 8 -135.1525307203 3.08E-06 + 9 -135.1525307567 8.98E-07 + 10 -135.1525307607 1.07E-07 + 11 -135.1525307608 2.62E-08 + 12 -135.1525307607 5.68E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 26.51 s + SCF energy in the final basis set = -135.1525307607 + Total energy in the final basis set = -135.1525307607 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.179 0.214 + 0.260 0.291 0.304 0.352 0.365 0.370 0.421 0.448 + 0.468 0.484 0.502 0.513 0.527 0.534 0.551 0.587 + 0.597 0.622 0.636 0.675 0.761 0.786 0.817 0.860 + 0.868 0.945 0.973 1.007 1.025 1.055 1.094 1.102 + 1.126 1.169 1.189 1.203 1.213 1.225 1.250 1.307 + 1.317 1.329 1.343 1.363 1.420 1.426 1.460 1.492 + 1.566 1.569 1.605 1.622 1.689 1.752 1.865 1.872 + 2.247 2.268 2.319 2.332 2.419 2.436 2.486 2.551 + 2.606 2.666 2.675 2.677 2.792 2.813 2.833 2.850 + 2.892 2.916 2.942 2.985 2.992 2.999 3.074 3.078 + 3.106 3.121 3.148 3.219 3.221 3.247 3.272 3.312 + 3.317 3.337 3.357 3.404 3.438 3.442 3.474 3.493 + 3.506 3.529 3.558 3.624 3.645 3.655 3.683 3.734 + 3.764 3.784 3.806 3.828 3.847 3.890 3.899 3.927 + 3.930 3.961 3.995 4.032 4.047 4.078 4.115 4.129 + 4.157 4.192 4.201 4.257 4.267 4.311 4.324 4.355 + 4.374 4.468 4.481 4.693 4.707 4.748 4.767 4.816 + 4.835 4.876 4.882 4.930 4.965 5.033 5.103 5.130 + 5.186 5.242 5.270 5.307 5.324 5.359 5.383 5.450 + 5.526 5.559 5.668 5.749 5.775 5.797 5.815 5.891 + 6.041 6.071 6.146 6.722 12.121 12.814 13.407 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.179 0.214 + 0.260 0.291 0.304 0.352 0.365 0.370 0.421 0.448 + 0.468 0.484 0.502 0.513 0.527 0.534 0.551 0.587 + 0.597 0.622 0.636 0.675 0.761 0.786 0.817 0.860 + 0.868 0.945 0.973 1.007 1.025 1.055 1.094 1.102 + 1.126 1.169 1.189 1.203 1.213 1.225 1.250 1.307 + 1.317 1.329 1.343 1.363 1.420 1.426 1.460 1.492 + 1.566 1.569 1.605 1.622 1.689 1.752 1.865 1.872 + 2.247 2.268 2.319 2.332 2.419 2.436 2.486 2.551 + 2.606 2.666 2.675 2.677 2.792 2.813 2.833 2.850 + 2.892 2.916 2.942 2.985 2.992 2.999 3.074 3.078 + 3.106 3.121 3.148 3.219 3.221 3.247 3.272 3.312 + 3.317 3.337 3.357 3.404 3.438 3.442 3.474 3.493 + 3.506 3.529 3.558 3.624 3.645 3.655 3.683 3.734 + 3.764 3.784 3.806 3.828 3.847 3.890 3.899 3.927 + 3.930 3.961 3.995 4.032 4.047 4.078 4.115 4.129 + 4.157 4.192 4.201 4.257 4.267 4.311 4.324 4.355 + 4.374 4.468 4.481 4.693 4.707 4.748 4.767 4.816 + 4.835 4.876 4.882 4.930 4.965 5.033 5.103 5.130 + 5.186 5.242 5.270 5.307 5.324 5.359 5.383 5.450 + 5.526 5.559 5.668 5.749 5.775 5.797 5.815 5.891 + 6.041 6.071 6.146 6.722 12.121 12.814 13.407 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.316463 0.000000 + 2 C -0.125609 0.000000 + 3 N -0.415675 0.000000 + 4 H 0.097831 0.000000 + 5 H 0.102101 0.000000 + 6 H 0.095172 0.000000 + 7 H 0.113260 0.000000 + 8 H 0.112244 0.000000 + 9 H 0.168282 0.000000 + 10 H 0.168857 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9905 Y -0.8198 Z 0.0113 + Tot 1.2858 + Quadrupole Moments (Debye-Ang) + XX -24.3724 XY 2.2105 YY -20.1387 + XZ 0.0843 YZ 0.0093 ZZ -19.2354 + Octopole Moments (Debye-Ang^2) + XXX 4.3843 XXY -2.8669 XYY -2.2271 + YYY -1.0801 XXZ 0.0911 XYZ 0.1683 + YYZ 0.1012 XZZ -2.8603 YZZ -1.4746 + ZZZ 0.2074 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.2298 XXXY 9.6791 XXYY -38.6473 + XYYY 3.6255 YYYY -63.4556 XXXZ 1.7186 + XXYZ 0.4993 XYYZ 0.4701 YYYZ 0.3531 + XXZZ -34.7466 XYZZ 1.8043 YYZZ -14.5377 + XZZZ 0.4272 YZZZ 0.2749 ZZZZ -38.2328 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002946 -0.0000344 0.0000409 -0.0001925 -0.0001469 0.0001197 + 2 0.0008779 -0.0006022 0.0001284 -0.0002786 -0.0002152 -0.0001137 + 3 -0.0034943 -0.0025188 0.0012913 0.0030535 0.0005644 0.0004810 + 7 8 9 10 + 1 -0.0007626 0.0007756 -0.0001079 0.0000135 + 2 0.0001945 0.0000636 -0.0001616 0.0001069 + 3 0.0003815 0.0002977 -0.0000215 -0.0000348 + Max gradient component = 3.494E-03 + RMS gradient = 1.050E-03 + Gradient time: CPU 6.11 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2316837158 -0.2647046577 -0.0162239918 + 2 C -0.0420572817 0.5743052228 -0.0265039193 + 3 N -1.2903387912 -0.1828676092 0.0243219435 + 4 H 2.1187500458 0.3547685742 0.1207931564 + 5 H 1.3360805670 -0.8443242378 -0.9328569375 + 6 H 1.2032906343 -0.9660720288 0.8208112777 + 7 H -0.0737829508 1.2106183554 -0.9107244548 + 8 H -0.0297642945 1.2463122140 0.8331921005 + 9 H -1.3452548778 -0.8152444897 -0.7657856485 + 10 H -1.3046099139 -0.7643938105 0.8533342143 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152530761 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -170.000 -170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014467 0.045034 0.072356 0.075057 0.081408 0.083548 + 0.114054 0.145271 0.159954 0.160000 0.160003 0.160181 + 0.193889 0.221018 0.299678 0.347444 0.347667 0.347934 + 0.348038 0.351095 0.370447 0.454263 0.456730 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004291 + Step Taken. Stepsize is 0.039354 + + Maximum Tolerance Cnvgd? + Gradient 0.001242 0.000300 NO + Displacement 0.023720 0.001200 NO + Energy change -0.000107 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.041744 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2312895801 -0.2652517382 -0.0138657275 + 2 C -0.0422317635 0.5747091317 -0.0245075606 + 3 N -1.2902852958 -0.1828217888 0.0260279044 + 4 H 2.1186983388 0.3535615902 0.1233646008 + 5 H 1.3368756886 -0.8341454539 -0.9378208611 + 6 H 1.2013431366 -0.9750165633 0.8150224471 + 7 H -0.0677628013 1.2047877343 -0.9137790666 + 8 H -0.0358306368 1.2517985251 0.8305942223 + 9 H -1.3414503666 -0.8180742236 -0.7619217036 + 10 H -1.3066490271 -0.7611496806 0.8572434854 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0079116681 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525616 + N ( 3) 2.523237 1.460837 + H ( 4) 1.090530 2.177244 3.452296 + H ( 5) 1.090175 2.172775 2.873187 1.774263 + H ( 6) 1.091659 2.157067 2.730988 1.756431 1.763710 + H ( 7) 2.158332 1.090163 2.074430 2.565320 2.476052 3.057929 + H ( 8) 2.149453 1.090729 2.068603 2.439057 3.059865 2.547459 + H ( 9) 2.735725 2.042448 1.013424 3.758868 2.684144 2.996195 + H ( 10) 2.728714 2.039793 1.012744 3.676162 3.196218 2.517448 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745299 + H ( 9) 2.395268 2.919781 + H ( 10) 2.921690 2.380683 1.620539 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.58E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0838859541 3.49E-02 + 2 -134.9351788391 1.34E-02 + 3 -135.1003174245 4.00E-03 + 4 -135.1226782077 2.87E-03 + 5 -135.1522317940 2.91E-04 + 6 -135.1525392768 5.89E-05 + 7 -135.1525543196 8.51E-06 + 8 -135.1525546607 3.07E-06 + 9 -135.1525546969 8.98E-07 + 10 -135.1525547009 1.07E-07 + 11 -135.1525547010 2.59E-08 + 12 -135.1525547010 5.49E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.45 s + SCF energy in the final basis set = -135.1525547010 + Total energy in the final basis set = -135.1525547010 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.179 0.215 + 0.260 0.291 0.304 0.353 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.527 0.534 0.551 0.587 + 0.597 0.622 0.635 0.674 0.761 0.786 0.816 0.861 + 0.868 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.126 1.168 1.189 1.203 1.214 1.225 1.250 1.307 + 1.317 1.328 1.343 1.363 1.419 1.426 1.460 1.492 + 1.566 1.569 1.605 1.622 1.689 1.752 1.863 1.873 + 2.246 2.268 2.319 2.333 2.419 2.436 2.485 2.551 + 2.606 2.665 2.675 2.678 2.793 2.813 2.834 2.850 + 2.892 2.916 2.941 2.985 2.992 3.000 3.073 3.077 + 3.106 3.123 3.147 3.218 3.221 3.248 3.272 3.311 + 3.318 3.336 3.358 3.403 3.438 3.442 3.475 3.493 + 3.506 3.530 3.557 3.626 3.645 3.655 3.684 3.734 + 3.762 3.787 3.809 3.825 3.848 3.892 3.898 3.927 + 3.930 3.962 3.996 4.032 4.047 4.077 4.114 4.128 + 4.158 4.192 4.199 4.257 4.266 4.311 4.323 4.356 + 4.374 4.468 4.481 4.693 4.707 4.749 4.767 4.815 + 4.837 4.876 4.882 4.931 4.965 5.033 5.104 5.128 + 5.186 5.242 5.269 5.306 5.324 5.359 5.383 5.449 + 5.526 5.558 5.669 5.750 5.774 5.798 5.814 5.891 + 6.040 6.071 6.145 6.723 12.121 12.811 13.409 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.179 0.215 + 0.260 0.291 0.304 0.353 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.527 0.534 0.551 0.587 + 0.597 0.622 0.635 0.674 0.761 0.786 0.816 0.861 + 0.868 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.126 1.168 1.189 1.203 1.214 1.225 1.250 1.307 + 1.317 1.328 1.343 1.363 1.419 1.426 1.460 1.492 + 1.566 1.569 1.605 1.622 1.689 1.752 1.863 1.873 + 2.246 2.268 2.319 2.333 2.419 2.436 2.485 2.551 + 2.606 2.665 2.675 2.678 2.793 2.813 2.834 2.850 + 2.892 2.916 2.941 2.985 2.992 3.000 3.073 3.077 + 3.106 3.123 3.147 3.218 3.221 3.248 3.272 3.311 + 3.318 3.336 3.358 3.403 3.438 3.442 3.475 3.493 + 3.506 3.530 3.557 3.626 3.645 3.655 3.684 3.734 + 3.762 3.787 3.809 3.825 3.848 3.892 3.898 3.927 + 3.930 3.962 3.996 4.032 4.047 4.077 4.114 4.128 + 4.158 4.192 4.199 4.257 4.266 4.311 4.323 4.356 + 4.374 4.468 4.481 4.693 4.707 4.749 4.767 4.815 + 4.837 4.876 4.882 4.931 4.965 5.033 5.104 5.128 + 5.186 5.242 5.269 5.306 5.324 5.359 5.383 5.449 + 5.526 5.558 5.669 5.750 5.774 5.798 5.814 5.891 + 6.040 6.071 6.145 6.723 12.121 12.811 13.409 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.316605 0.000000 + 2 C -0.125575 0.000000 + 3 N -0.415697 0.000000 + 4 H 0.097767 0.000000 + 5 H 0.101795 0.000000 + 6 H 0.095664 0.000000 + 7 H 0.112802 0.000000 + 8 H 0.112652 0.000000 + 9 H 0.168118 0.000000 + 10 H 0.169078 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9924 Y -0.8186 Z 0.0139 + Tot 1.2865 + Quadrupole Moments (Debye-Ang) + XX -24.3799 XY 2.2101 YY -20.1398 + XZ 0.0471 YZ 0.0065 ZZ -19.2314 + Octopole Moments (Debye-Ang^2) + XXX 4.4092 XXY -2.8539 XYY -2.2265 + YYY -1.0813 XXZ 0.0860 XYZ 0.1491 + YYZ 0.1088 XZZ -2.8558 YZZ -1.4690 + ZZZ 0.1297 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.1901 XXXY 9.6839 XXYY -38.6531 + XYYY 3.6395 YYYY -63.4652 XXXZ 1.6822 + XXYZ 0.4775 XYYZ 0.5001 YYYZ 0.3716 + XXZZ -34.7359 XYZZ 1.8125 YYZZ -14.5488 + XZZZ 0.4194 YZZZ 0.2686 ZZZZ -38.2205 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002594 -0.0001492 0.0000605 -0.0001825 0.0000348 -0.0000369 + 2 0.0004784 -0.0003501 0.0000483 -0.0002495 -0.0000162 -0.0000645 + 3 -0.0023299 -0.0017937 0.0015368 0.0024047 0.0000985 0.0000587 + 7 8 9 10 + 1 -0.0001873 0.0002112 0.0000354 -0.0000455 + 2 0.0000566 0.0000614 -0.0000439 0.0000795 + 3 0.0000298 0.0000020 -0.0000026 -0.0000043 + Max gradient component = 2.405E-03 + RMS gradient = 7.627E-04 + Gradient time: CPU 6.09 s wall 6.52 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2312895801 -0.2652517382 -0.0138657275 + 2 C -0.0422317635 0.5747091317 -0.0245075606 + 3 N -1.2902852958 -0.1828217888 0.0260279044 + 4 H 2.1186983388 0.3535615902 0.1233646008 + 5 H 1.3368756886 -0.8341454539 -0.9378208611 + 6 H 1.2013431366 -0.9750165633 0.8150224471 + 7 H -0.0677628013 1.2047877343 -0.9137790666 + 8 H -0.0358306368 1.2517985251 0.8305942223 + 9 H -1.3414503666 -0.8180742236 -0.7619217036 + 10 H -1.3066490271 -0.7611496806 0.8572434854 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152554701 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -170.000 -170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015410 0.044643 0.072284 0.074040 0.081031 0.083442 + 0.114040 0.128334 0.159638 0.159992 0.160010 0.160137 + 0.189373 0.220611 0.299670 0.347146 0.347527 0.347718 + 0.348028 0.349653 0.370673 0.454290 0.456533 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000177 + Step Taken. Stepsize is 0.004546 + + Maximum Tolerance Cnvgd? + Gradient 0.000280 0.000300 YES + Displacement 0.002475 0.001200 NO + Energy change -0.000024 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005117 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2312077143 -0.2653449558 -0.0136263540 + 2 C -0.0422005516 0.5748848880 -0.0245321745 + 3 N -1.2902506788 -0.1827803222 0.0263482018 + 4 H 2.1187109405 0.3533782153 0.1233384889 + 5 H 1.3364003737 -0.8335168170 -0.9381764211 + 6 H 1.2014651285 -0.9753999766 0.8148521142 + 7 H -0.0661633182 1.2044914458 -0.9141579654 + 8 H -0.0374582000 1.2519862863 0.8304734904 + 9 H -1.3417143164 -0.8179912571 -0.7616240606 + 10 H -1.3060002389 -0.7613099739 0.8574624209 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0077738083 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525672 + N ( 3) 2.523126 1.460916 + H ( 4) 1.090523 2.177262 3.452230 + H ( 5) 1.090265 2.172299 2.872814 1.774132 + H ( 6) 1.091531 2.157465 2.731050 1.756469 1.763930 + H ( 7) 2.157440 1.090143 2.075443 2.564073 2.474114 3.057496 + H ( 8) 2.150421 1.090653 2.067526 2.440615 3.060218 2.548808 + H ( 9) 2.735845 2.042583 1.013431 3.758964 2.683973 2.996300 + H ( 10) 2.728040 2.039735 1.012766 3.675611 3.195593 2.516949 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745514 + H ( 9) 2.395983 2.919018 + H ( 10) 2.922364 2.379767 1.620472 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.58E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0837862099 3.49E-02 + 2 -134.9351820903 1.34E-02 + 3 -135.1003225635 4.00E-03 + 4 -135.1226791012 2.87E-03 + 5 -135.1522325931 2.91E-04 + 6 -135.1525403537 5.89E-05 + 7 -135.1525553924 8.51E-06 + 8 -135.1525557334 3.07E-06 + 9 -135.1525557696 8.99E-07 + 10 -135.1525557736 1.07E-07 + 11 -135.1525557737 2.59E-08 + 12 -135.1525557736 5.46E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.19 s wall 26.35 s + SCF energy in the final basis set = -135.1525557736 + Total energy in the final basis set = -135.1525557736 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.179 0.214 + 0.259 0.291 0.304 0.353 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.527 0.534 0.551 0.587 + 0.597 0.622 0.635 0.674 0.761 0.786 0.816 0.860 + 0.868 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.126 1.168 1.189 1.203 1.214 1.225 1.250 1.307 + 1.317 1.328 1.343 1.363 1.419 1.426 1.460 1.492 + 1.566 1.569 1.605 1.622 1.689 1.752 1.862 1.873 + 2.246 2.268 2.318 2.333 2.419 2.436 2.485 2.551 + 2.606 2.665 2.675 2.678 2.793 2.813 2.835 2.850 + 2.892 2.916 2.941 2.985 2.992 3.000 3.074 3.077 + 3.106 3.123 3.147 3.218 3.221 3.248 3.272 3.311 + 3.319 3.336 3.358 3.403 3.439 3.442 3.475 3.493 + 3.506 3.530 3.557 3.626 3.645 3.655 3.684 3.735 + 3.762 3.787 3.809 3.825 3.848 3.892 3.898 3.926 + 3.931 3.962 3.996 4.032 4.047 4.077 4.114 4.127 + 4.158 4.192 4.198 4.257 4.266 4.312 4.323 4.356 + 4.374 4.469 4.481 4.693 4.707 4.749 4.768 4.815 + 4.837 4.876 4.882 4.931 4.965 5.033 5.104 5.128 + 5.187 5.242 5.269 5.306 5.324 5.359 5.383 5.449 + 5.526 5.558 5.669 5.750 5.774 5.798 5.814 5.890 + 6.040 6.070 6.145 6.723 12.121 12.811 13.409 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.179 0.214 + 0.259 0.291 0.304 0.353 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.527 0.534 0.551 0.587 + 0.597 0.622 0.635 0.674 0.761 0.786 0.816 0.860 + 0.868 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.126 1.168 1.189 1.203 1.214 1.225 1.250 1.307 + 1.317 1.328 1.343 1.363 1.419 1.426 1.460 1.492 + 1.566 1.569 1.605 1.622 1.689 1.752 1.862 1.873 + 2.246 2.268 2.318 2.333 2.419 2.436 2.485 2.551 + 2.606 2.665 2.675 2.678 2.793 2.813 2.835 2.850 + 2.892 2.916 2.941 2.985 2.992 3.000 3.074 3.077 + 3.106 3.123 3.147 3.218 3.221 3.248 3.272 3.311 + 3.319 3.336 3.358 3.403 3.439 3.442 3.475 3.493 + 3.506 3.530 3.557 3.626 3.645 3.655 3.684 3.735 + 3.762 3.787 3.809 3.825 3.848 3.892 3.898 3.926 + 3.931 3.962 3.996 4.032 4.047 4.077 4.114 4.127 + 4.158 4.192 4.198 4.257 4.266 4.312 4.323 4.356 + 4.374 4.469 4.481 4.693 4.707 4.749 4.768 4.815 + 4.837 4.876 4.882 4.931 4.965 5.033 5.104 5.128 + 5.187 5.242 5.269 5.306 5.324 5.359 5.383 5.449 + 5.526 5.558 5.669 5.750 5.774 5.798 5.814 5.890 + 6.040 6.070 6.145 6.723 12.121 12.811 13.409 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.316599 0.000000 + 2 C -0.125595 0.000000 + 3 N -0.415685 0.000000 + 4 H 0.097767 0.000000 + 5 H 0.101746 0.000000 + 6 H 0.095718 0.000000 + 7 H 0.112787 0.000000 + 8 H 0.112706 0.000000 + 9 H 0.168052 0.000000 + 10 H 0.169103 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9930 Y -0.8185 Z 0.0131 + Tot 1.2869 + Quadrupole Moments (Debye-Ang) + XX -24.3819 XY 2.2098 YY -20.1401 + XZ 0.0462 YZ 0.0044 ZZ -19.2302 + Octopole Moments (Debye-Ang^2) + XXX 4.4126 XXY -2.8532 XYY -2.2272 + YYY -1.0833 XXZ 0.0795 XYZ 0.1450 + YYZ 0.1092 XZZ -2.8536 YZZ -1.4686 + ZZZ 0.1224 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.1809 XXXY 9.6842 XXYY -38.6528 + XYYY 3.6415 YYYY -63.4707 XXXZ 1.7019 + XXYZ 0.4766 XYYZ 0.4995 YYYZ 0.3726 + XXZZ -34.7352 XYZZ 1.8127 YYZZ -14.5493 + XZZZ 0.4245 YZZZ 0.2703 ZZZZ -38.2201 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002575 -0.0001312 0.0000535 -0.0001902 0.0000263 -0.0000228 + 2 0.0003835 -0.0002220 0.0000517 -0.0002512 -0.0000022 -0.0000195 + 3 -0.0022293 -0.0018888 0.0016968 0.0023793 0.0000220 0.0000110 + 7 8 9 10 + 1 -0.0000103 0.0000227 0.0000396 -0.0000451 + 2 0.0000455 0.0000020 -0.0000375 0.0000498 + 3 0.0000116 -0.0000040 -0.0000005 0.0000019 + Max gradient component = 2.379E-03 + RMS gradient = 7.632E-04 + Gradient time: CPU 6.11 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2312077143 -0.2653449558 -0.0136263540 + 2 C -0.0422005516 0.5748848880 -0.0245321745 + 3 N -1.2902506788 -0.1827803222 0.0263482018 + 4 H 2.1187109405 0.3533782153 0.1233384889 + 5 H 1.3364003737 -0.8335168170 -0.9381764211 + 6 H 1.2014651285 -0.9753999766 0.8148521142 + 7 H -0.0661633182 1.2044914458 -0.9141579654 + 8 H -0.0374582000 1.2519862863 0.8304734904 + 9 H -1.3417143164 -0.8179912571 -0.7616240606 + 10 H -1.3060002389 -0.7613099739 0.8574624209 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152555774 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -170.000 -170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015588 0.031877 0.071942 0.074542 0.079833 0.083313 + 0.114077 0.139316 0.159353 0.160003 0.160101 0.160134 + 0.192197 0.221475 0.299709 0.346550 0.347538 0.347783 + 0.348050 0.351080 0.370750 0.454237 0.456549 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003202 + + Maximum Tolerance Cnvgd? + Gradient 0.000072 0.000300 YES + Displacement 0.002356 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002807 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2311845534 -0.2653745344 -0.0135327807 + 2 C -0.0421681633 0.5749425930 -0.0246080615 + 3 N -1.2902534712 -0.1827263583 0.0265580396 + 4 H 2.1187115890 0.3533700772 0.1232116326 + 5 H 1.3361660668 -0.8337072732 -0.9380162378 + 6 H 1.2015856441 -0.9751171412 0.8151735563 + 7 H -0.0658452739 1.2043827688 -0.9143208304 + 8 H -0.0378090734 1.2519470953 0.8304625744 + 9 H -1.3422550328 -0.8174066885 -0.7618106765 + 10 H -1.3053199856 -0.7619130057 0.8572405245 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0078296198 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525674 + N ( 3) 2.523111 1.460958 + H ( 4) 1.090527 2.177234 3.452214 + H ( 5) 1.090272 2.172191 2.872675 1.774186 + H ( 6) 1.091497 2.157508 2.731128 1.756363 1.764025 + H ( 7) 2.157288 1.090112 2.075693 2.563783 2.473865 3.057409 + H ( 8) 2.150567 1.090642 2.067164 2.440948 3.060274 2.548754 + H ( 9) 2.736284 2.042628 1.013434 3.759292 2.684260 2.997145 + H ( 10) 2.727389 2.039704 1.012777 3.675139 3.194613 2.516307 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745657 + H ( 9) 2.395853 2.918756 + H ( 10) 2.922507 2.379692 1.620423 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.58E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0837650846 3.49E-02 + 2 -134.9351836779 1.34E-02 + 3 -135.1003246406 4.00E-03 + 4 -135.1226794285 2.87E-03 + 5 -135.1522326817 2.91E-04 + 6 -135.1525406029 5.89E-05 + 7 -135.1525556397 8.51E-06 + 8 -135.1525559807 3.07E-06 + 9 -135.1525560169 8.99E-07 + 10 -135.1525560209 1.07E-07 + 11 -135.1525560210 2.59E-08 + 12 -135.1525560209 5.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.21 s wall 25.91 s + SCF energy in the final basis set = -135.1525560209 + Total energy in the final basis set = -135.1525560209 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.478 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.179 0.214 + 0.259 0.291 0.304 0.353 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.527 0.534 0.551 0.587 + 0.597 0.622 0.635 0.674 0.761 0.786 0.816 0.860 + 0.868 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.126 1.168 1.189 1.203 1.214 1.225 1.250 1.307 + 1.317 1.328 1.343 1.363 1.419 1.426 1.460 1.492 + 1.566 1.569 1.605 1.622 1.689 1.752 1.862 1.873 + 2.246 2.268 2.318 2.333 2.419 2.436 2.485 2.551 + 2.606 2.665 2.675 2.678 2.793 2.813 2.835 2.850 + 2.892 2.916 2.941 2.985 2.992 3.000 3.074 3.077 + 3.106 3.123 3.147 3.218 3.221 3.247 3.272 3.311 + 3.318 3.336 3.358 3.403 3.439 3.442 3.475 3.493 + 3.506 3.530 3.557 3.626 3.645 3.655 3.684 3.735 + 3.763 3.787 3.809 3.825 3.848 3.893 3.898 3.926 + 3.931 3.962 3.995 4.032 4.047 4.077 4.114 4.127 + 4.158 4.192 4.198 4.257 4.266 4.312 4.323 4.356 + 4.374 4.469 4.481 4.693 4.707 4.749 4.768 4.815 + 4.837 4.876 4.882 4.931 4.965 5.033 5.104 5.128 + 5.187 5.242 5.269 5.306 5.324 5.359 5.383 5.450 + 5.526 5.558 5.669 5.750 5.774 5.798 5.814 5.890 + 6.040 6.070 6.145 6.723 12.122 12.811 13.409 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.478 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.179 0.214 + 0.259 0.291 0.304 0.353 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.527 0.534 0.551 0.587 + 0.597 0.622 0.635 0.674 0.761 0.786 0.816 0.860 + 0.868 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.126 1.168 1.189 1.203 1.214 1.225 1.250 1.307 + 1.317 1.328 1.343 1.363 1.419 1.426 1.460 1.492 + 1.566 1.569 1.605 1.622 1.689 1.752 1.862 1.873 + 2.246 2.268 2.318 2.333 2.419 2.436 2.485 2.551 + 2.606 2.665 2.675 2.678 2.793 2.813 2.835 2.850 + 2.892 2.916 2.941 2.985 2.992 3.000 3.074 3.077 + 3.106 3.123 3.147 3.218 3.221 3.247 3.272 3.311 + 3.318 3.336 3.358 3.403 3.439 3.442 3.475 3.493 + 3.506 3.530 3.557 3.626 3.645 3.655 3.684 3.735 + 3.763 3.787 3.809 3.825 3.848 3.893 3.898 3.926 + 3.931 3.962 3.995 4.032 4.047 4.077 4.114 4.127 + 4.158 4.192 4.198 4.257 4.266 4.312 4.323 4.356 + 4.374 4.469 4.481 4.693 4.707 4.749 4.768 4.815 + 4.837 4.876 4.882 4.931 4.965 5.033 5.104 5.128 + 5.187 5.242 5.269 5.306 5.324 5.359 5.383 5.450 + 5.526 5.558 5.669 5.750 5.774 5.798 5.814 5.890 + 6.040 6.070 6.145 6.723 12.122 12.811 13.409 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.316574 0.000000 + 2 C -0.125615 0.000000 + 3 N -0.415664 0.000000 + 4 H 0.097768 0.000000 + 5 H 0.101734 0.000000 + 6 H 0.095718 0.000000 + 7 H 0.112802 0.000000 + 8 H 0.112715 0.000000 + 9 H 0.168030 0.000000 + 10 H 0.169085 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9933 Y -0.8185 Z 0.0117 + Tot 1.2872 + Quadrupole Moments (Debye-Ang) + XX -24.3826 XY 2.2097 YY -20.1406 + XZ 0.0498 YZ 0.0028 ZZ -19.2297 + Octopole Moments (Debye-Ang^2) + XXX 4.4138 XXY -2.8535 XYY -2.2273 + YYY -1.0846 XXZ 0.0705 XYZ 0.1445 + YYZ 0.1093 XZZ -2.8524 YZZ -1.4688 + ZZZ 0.1174 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.1797 XXXY 9.6851 XXYY -38.6526 + XYYY 3.6424 YYYY -63.4719 XXXZ 1.7192 + XXYZ 0.4774 XYYZ 0.4966 YYYZ 0.3724 + XXZZ -34.7359 XYZZ 1.8125 YYZZ -14.5487 + XZZZ 0.4288 YZZZ 0.2721 ZZZZ -38.2207 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002545 -0.0001071 0.0000420 -0.0001917 0.0000166 -0.0000137 + 2 0.0003481 -0.0001739 0.0000613 -0.0002501 0.0000040 0.0000018 + 3 -0.0022193 -0.0019605 0.0017569 0.0023899 0.0000071 0.0000061 + 7 8 9 10 + 1 0.0000293 -0.0000312 0.0000377 -0.0000363 + 2 0.0000328 -0.0000282 -0.0000331 0.0000373 + 3 0.0000136 0.0000101 -0.0000017 -0.0000021 + Max gradient component = 2.390E-03 + RMS gradient = 7.726E-04 + Gradient time: CPU 6.07 s wall 7.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2311845534 -0.2653745344 -0.0135327807 + 2 C -0.0421681633 0.5749425930 -0.0246080615 + 3 N -1.2902534712 -0.1827263583 0.0265580396 + 4 H 2.1187115890 0.3533700772 0.1232116326 + 5 H 1.3361660668 -0.8337072732 -0.9380162378 + 6 H 1.2015856441 -0.9751171412 0.8151735563 + 7 H -0.0658452739 1.2043827688 -0.9143208304 + 8 H -0.0378090734 1.2519470953 0.8304625744 + 9 H -1.3422550328 -0.8174066885 -0.7618106765 + 10 H -1.3053199856 -0.7619130057 0.8572405245 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152556021 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -170.000 -170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010109 0.016159 0.072303 0.076607 0.082318 0.083681 + 0.114121 0.158212 0.160001 0.160076 0.160132 0.171635 + 0.204644 0.222063 0.299719 0.347457 0.347673 0.348001 + 0.348436 0.353200 0.370215 0.454184 0.456750 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.006578 + + Maximum Tolerance Cnvgd? + Gradient 0.000057 0.000300 YES + Displacement 0.004626 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525674 + N ( 3) 2.523111 1.460958 + H ( 4) 1.090527 2.177234 3.452214 + H ( 5) 1.090272 2.172191 2.872675 1.774186 + H ( 6) 1.091497 2.157508 2.731128 1.756363 1.764025 + H ( 7) 2.157288 1.090112 2.075693 2.563783 2.473865 3.057409 + H ( 8) 2.150567 1.090642 2.067164 2.440948 3.060274 2.548754 + H ( 9) 2.736284 2.042628 1.013434 3.759292 2.684260 2.997145 + H ( 10) 2.727389 2.039704 1.012777 3.675139 3.194613 2.516307 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745657 + H ( 9) 2.395853 2.918756 + H ( 10) 2.922507 2.379692 1.620423 + + Final energy is -135.152556020901 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2311845534 -0.2653745344 -0.0135327807 + 2 C -0.0421681633 0.5749425930 -0.0246080615 + 3 N -1.2902534712 -0.1827263583 0.0265580396 + 4 H 2.1187115890 0.3533700772 0.1232116326 + 5 H 1.3361660668 -0.8337072732 -0.9380162378 + 6 H 1.2015856441 -0.9751171412 0.8151735563 + 7 H -0.0658452739 1.2043827688 -0.9143208304 + 8 H -0.0378090734 1.2519470953 0.8304625744 + 9 H -1.3422550328 -0.8174066885 -0.7618106765 + 10 H -1.3053199856 -0.7619130057 0.8572405245 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090112 +H 1 1.090642 2 106.352517 +N 1 1.460958 2 108.027864 3 -114.958317 0 +H 4 1.012777 1 109.756129 2 178.678083 0 +H 4 1.013434 1 109.960990 2 -64.834715 0 +C 1 1.525674 2 110.003650 3 118.423612 0 +H 7 1.090272 1 111.181269 2 54.196364 0 +H 7 1.090527 1 111.571348 2 -67.574413 0 +H 7 1.091497 1 109.939297 2 173.623331 0 +$end + +PES scan, value: -170.0000 energy: -135.1525560209 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525674 + N ( 3) 2.523111 1.460958 + H ( 4) 1.090527 2.177234 3.452214 + H ( 5) 1.090272 2.172191 2.872675 1.774186 + H ( 6) 1.091497 2.157508 2.731128 1.756363 1.764025 + H ( 7) 2.157288 1.090112 2.075693 2.563783 2.473865 3.057409 + H ( 8) 2.150567 1.090642 2.067164 2.440948 3.060274 2.548754 + H ( 9) 2.736284 2.042628 1.013434 3.759292 2.684260 2.997145 + H ( 10) 2.727389 2.039704 1.012777 3.675139 3.194613 2.516307 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745657 + H ( 9) 2.395853 2.918756 + H ( 10) 2.922507 2.379692 1.620423 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0837650820 3.49E-02 + 2 -134.9351836753 1.34E-02 + 3 -135.1003246380 4.00E-03 + 4 -135.1226794259 2.87E-03 + 5 -135.1522326791 2.91E-04 + 6 -135.1525406003 5.89E-05 + 7 -135.1525556371 8.51E-06 + 8 -135.1525559780 3.07E-06 + 9 -135.1525560143 8.99E-07 + 10 -135.1525560183 1.07E-07 + 11 -135.1525560184 2.59E-08 + 12 -135.1525560183 5.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 24.74 s + SCF energy in the final basis set = -135.1525560183 + Total energy in the final basis set = -135.1525560183 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.478 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.179 0.214 + 0.259 0.291 0.304 0.353 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.527 0.534 0.551 0.587 + 0.597 0.622 0.635 0.674 0.761 0.786 0.816 0.860 + 0.868 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.126 1.168 1.189 1.203 1.214 1.225 1.250 1.307 + 1.317 1.328 1.343 1.363 1.419 1.426 1.460 1.492 + 1.566 1.569 1.605 1.622 1.689 1.752 1.862 1.873 + 2.246 2.268 2.318 2.333 2.419 2.436 2.485 2.551 + 2.606 2.665 2.675 2.678 2.793 2.813 2.835 2.850 + 2.892 2.916 2.941 2.985 2.992 3.000 3.074 3.077 + 3.106 3.123 3.147 3.218 3.221 3.247 3.272 3.311 + 3.318 3.336 3.358 3.403 3.439 3.442 3.475 3.493 + 3.506 3.530 3.557 3.626 3.645 3.655 3.684 3.735 + 3.763 3.787 3.809 3.825 3.848 3.893 3.898 3.926 + 3.931 3.962 3.995 4.032 4.047 4.077 4.114 4.127 + 4.158 4.192 4.198 4.257 4.266 4.312 4.323 4.356 + 4.374 4.469 4.481 4.693 4.707 4.749 4.768 4.815 + 4.837 4.876 4.882 4.931 4.965 5.033 5.104 5.128 + 5.187 5.242 5.269 5.306 5.324 5.359 5.383 5.450 + 5.526 5.558 5.669 5.750 5.774 5.798 5.814 5.890 + 6.040 6.070 6.145 6.723 12.122 12.811 13.409 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.478 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.179 0.214 + 0.259 0.291 0.304 0.353 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.527 0.534 0.551 0.587 + 0.597 0.622 0.635 0.674 0.761 0.786 0.816 0.860 + 0.868 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.126 1.168 1.189 1.203 1.214 1.225 1.250 1.307 + 1.317 1.328 1.343 1.363 1.419 1.426 1.460 1.492 + 1.566 1.569 1.605 1.622 1.689 1.752 1.862 1.873 + 2.246 2.268 2.318 2.333 2.419 2.436 2.485 2.551 + 2.606 2.665 2.675 2.678 2.793 2.813 2.835 2.850 + 2.892 2.916 2.941 2.985 2.992 3.000 3.074 3.077 + 3.106 3.123 3.147 3.218 3.221 3.247 3.272 3.311 + 3.318 3.336 3.358 3.403 3.439 3.442 3.475 3.493 + 3.506 3.530 3.557 3.626 3.645 3.655 3.684 3.735 + 3.763 3.787 3.809 3.825 3.848 3.893 3.898 3.926 + 3.931 3.962 3.995 4.032 4.047 4.077 4.114 4.127 + 4.158 4.192 4.198 4.257 4.266 4.312 4.323 4.356 + 4.374 4.469 4.481 4.693 4.707 4.749 4.768 4.815 + 4.837 4.876 4.882 4.931 4.965 5.033 5.104 5.128 + 5.187 5.242 5.269 5.306 5.324 5.359 5.383 5.450 + 5.526 5.558 5.669 5.750 5.774 5.798 5.814 5.890 + 6.040 6.070 6.145 6.723 12.122 12.811 13.409 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.316574 0.000000 + 2 C -0.125615 0.000000 + 3 N -0.415664 0.000000 + 4 H 0.097768 0.000000 + 5 H 0.101734 0.000000 + 6 H 0.095718 0.000000 + 7 H 0.112802 0.000000 + 8 H 0.112715 0.000000 + 9 H 0.168030 0.000000 + 10 H 0.169085 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9933 Y -0.8185 Z 0.0117 + Tot 1.2872 + Quadrupole Moments (Debye-Ang) + XX -24.3826 XY 2.2097 YY -20.1406 + XZ 0.0498 YZ 0.0028 ZZ -19.2297 + Octopole Moments (Debye-Ang^2) + XXX 4.4138 XXY -2.8535 XYY -2.2273 + YYY -1.0846 XXZ 0.0705 XYZ 0.1445 + YYZ 0.1093 XZZ -2.8524 YZZ -1.4688 + ZZZ 0.1174 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.1797 XXXY 9.6851 XXYY -38.6526 + XYYY 3.6424 YYYY -63.4719 XXXZ 1.7192 + XXYZ 0.4774 XYYZ 0.4966 YYYZ 0.3724 + XXZZ -34.7359 XYZZ 1.8125 YYZZ -14.5487 + XZZZ 0.4288 YZZZ 0.2721 ZZZZ -38.2207 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002545 -0.0001071 0.0000420 -0.0001917 0.0000166 -0.0000137 + 2 0.0003481 -0.0001739 0.0000613 -0.0002501 0.0000040 0.0000018 + 3 -0.0022193 -0.0019605 0.0017569 0.0023899 0.0000071 0.0000061 + 7 8 9 10 + 1 0.0000293 -0.0000312 0.0000377 -0.0000363 + 2 0.0000328 -0.0000282 -0.0000331 0.0000373 + 3 0.0000136 0.0000101 -0.0000017 -0.0000021 + Max gradient component = 2.390E-03 + RMS gradient = 7.726E-04 + Gradient time: CPU 6.09 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2311845534 -0.2653745344 -0.0135327807 + 2 C -0.0421681633 0.5749425930 -0.0246080615 + 3 N -1.2902534712 -0.1827263583 0.0265580396 + 4 H 2.1187115890 0.3533700772 0.1232116326 + 5 H 1.3361660668 -0.8337072732 -0.9380162378 + 6 H 1.2015856441 -0.9751171412 0.8151735563 + 7 H -0.0658452739 1.2043827688 -0.9143208304 + 8 H -0.0378090734 1.2519470953 0.8304625744 + 9 H -1.3422550328 -0.8174066885 -0.7618106765 + 10 H -1.3053199856 -0.7619130057 0.8572405245 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152556018 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -170.000 -160.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.054053 0.072200 0.075672 0.081359 + 0.083553 0.114215 0.135859 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220149 0.298265 0.346403 0.347386 + 0.347519 0.347812 0.347997 0.368447 0.454023 0.455107 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01647859 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01360497 + Step Taken. Stepsize is 0.171932 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171927 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.299786 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2325299666 -0.2617255206 -0.0470105168 + 2 C -0.0429573577 0.5752478721 -0.0638467367 + 3 N -1.2867948076 -0.1825520690 0.0503805532 + 4 H 2.1033820446 0.3410046531 0.2129674287 + 5 H 1.3826024968 -0.8290026827 -0.9658880589 + 6 H 1.1588933803 -0.9725658797 0.7780203622 + 7 H -0.0538128203 1.2290588879 -0.9360510877 + 8 H -0.0525598642 1.2273298640 0.8103504764 + 9 H -1.3716959646 -0.8273467054 -0.7268489928 + 10 H -1.2655902209 -0.7510508869 0.8882843130 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0363087014 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525672 + N ( 3) 2.522449 1.460972 + H ( 4) 1.090530 2.176756 3.434217 + H ( 5) 1.090257 2.194953 2.928546 1.810564 + H ( 6) 1.091509 2.132818 2.671137 1.713713 1.764050 + H ( 7) 2.160442 1.090104 2.118003 2.600456 2.509940 3.042343 + H ( 8) 2.145649 1.090653 2.022043 2.406351 3.072982 2.511614 + H ( 9) 2.750291 2.042643 1.013437 3.784768 2.764652 2.947813 + H ( 10) 2.711977 2.039719 1.012780 3.605359 3.233722 2.437078 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746403 + H ( 9) 2.451405 2.885273 + H ( 10) 2.952531 2.321962 1.620412 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000025 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17809 function pairs ( 22299 Cartesian) + Smallest overlap matrix eigenvalue = 8.29E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0856299058 3.49E-02 + 2 -134.9331760138 1.34E-02 + 3 -135.0981649737 3.99E-03 + 4 -135.1204759416 2.87E-03 + 5 -135.1500295201 2.89E-04 + 6 -135.1503341495 5.91E-05 + 7 -135.1503492887 8.53E-06 + 8 -135.1503496328 3.06E-06 + 9 -135.1503496688 9.03E-07 + 10 -135.1503496728 1.10E-07 + 11 -135.1503496729 2.81E-08 + 12 -135.1503496729 6.67E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 25.30 s + SCF energy in the final basis set = -135.1503496729 + Total energy in the final basis set = -135.1503496729 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.571 -0.505 + -0.482 -0.473 -0.418 -0.400 -0.304 + -- Virtual -- + 0.065 0.106 0.110 0.120 0.145 0.163 0.180 0.216 + 0.259 0.292 0.303 0.346 0.368 0.372 0.422 0.449 + 0.468 0.485 0.503 0.512 0.526 0.534 0.553 0.587 + 0.598 0.622 0.631 0.671 0.758 0.779 0.826 0.860 + 0.884 0.938 0.979 1.002 1.027 1.051 1.091 1.098 + 1.126 1.166 1.192 1.201 1.216 1.232 1.248 1.299 + 1.309 1.327 1.345 1.376 1.417 1.429 1.463 1.490 + 1.557 1.574 1.603 1.627 1.692 1.749 1.855 1.870 + 2.244 2.255 2.329 2.338 2.426 2.437 2.487 2.550 + 2.605 2.657 2.675 2.691 2.792 2.811 2.827 2.849 + 2.892 2.919 2.946 2.987 2.991 2.999 3.065 3.079 + 3.105 3.128 3.145 3.216 3.226 3.242 3.268 3.304 + 3.323 3.348 3.369 3.401 3.426 3.441 3.474 3.489 + 3.500 3.532 3.569 3.603 3.653 3.662 3.673 3.735 + 3.758 3.776 3.797 3.827 3.843 3.898 3.902 3.920 + 3.941 3.960 3.999 4.035 4.044 4.083 4.101 4.130 + 4.165 4.201 4.206 4.249 4.263 4.318 4.322 4.350 + 4.391 4.468 4.486 4.674 4.693 4.735 4.773 4.820 + 4.829 4.889 4.899 4.923 4.981 5.019 5.115 5.138 + 5.173 5.215 5.265 5.320 5.327 5.361 5.401 5.464 + 5.523 5.560 5.672 5.740 5.768 5.788 5.836 5.891 + 6.036 6.075 6.150 6.726 12.097 12.829 13.386 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.571 -0.505 + -0.482 -0.473 -0.418 -0.400 -0.304 + -- Virtual -- + 0.065 0.106 0.110 0.120 0.145 0.163 0.180 0.216 + 0.259 0.292 0.303 0.346 0.368 0.372 0.422 0.449 + 0.468 0.485 0.503 0.512 0.526 0.534 0.553 0.587 + 0.598 0.622 0.631 0.671 0.758 0.779 0.826 0.860 + 0.884 0.938 0.979 1.002 1.027 1.051 1.091 1.098 + 1.126 1.166 1.192 1.201 1.216 1.232 1.248 1.299 + 1.309 1.327 1.345 1.376 1.417 1.429 1.463 1.490 + 1.557 1.574 1.603 1.627 1.692 1.749 1.855 1.870 + 2.244 2.255 2.329 2.338 2.426 2.437 2.487 2.550 + 2.605 2.657 2.675 2.691 2.792 2.811 2.827 2.849 + 2.892 2.919 2.946 2.987 2.991 2.999 3.065 3.079 + 3.105 3.128 3.145 3.216 3.226 3.242 3.268 3.304 + 3.323 3.348 3.369 3.401 3.426 3.441 3.474 3.489 + 3.500 3.532 3.569 3.603 3.653 3.662 3.673 3.735 + 3.758 3.776 3.797 3.827 3.843 3.898 3.902 3.920 + 3.941 3.960 3.999 4.035 4.044 4.083 4.101 4.130 + 4.165 4.201 4.206 4.249 4.263 4.318 4.322 4.350 + 4.391 4.468 4.486 4.674 4.693 4.735 4.773 4.820 + 4.829 4.889 4.899 4.923 4.981 5.019 5.115 5.138 + 5.173 5.215 5.265 5.320 5.327 5.361 5.401 5.464 + 5.523 5.560 5.672 5.740 5.768 5.788 5.836 5.891 + 6.036 6.075 6.150 6.726 12.097 12.829 13.386 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321591 0.000000 + 2 C -0.123360 0.000000 + 3 N -0.416296 0.000000 + 4 H 0.099758 0.000000 + 5 H 0.106869 0.000000 + 6 H 0.091937 0.000000 + 7 H 0.114052 0.000000 + 8 H 0.111339 0.000000 + 9 H 0.166123 0.000000 + 10 H 0.171169 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9910 Y -0.8237 Z 0.0182 + Tot 1.2888 + Quadrupole Moments (Debye-Ang) + XX -24.4293 XY 2.1676 YY -20.1674 + XZ 0.1878 YZ -0.0098 ZZ -19.1796 + Octopole Moments (Debye-Ang^2) + XXX 4.1861 XXY -2.9599 XYY -2.2806 + YYY -1.1290 XXZ 0.2629 XYZ 0.3018 + YYZ 0.1434 XZZ -2.7311 YZZ -1.4633 + ZZZ 0.8460 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.2038 XXXY 9.3780 XXYY -38.6331 + XYYY 3.6595 YYYY -63.3927 XXXZ 4.1873 + XXYZ 0.9720 XYYZ 0.7327 YYYZ 0.6026 + XXZZ -34.5603 XYZZ 1.8095 YYZZ -14.5646 + XZZZ 1.3749 YZZZ 0.5883 ZZZZ -38.4817 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0013807 -0.0009453 0.0010478 -0.0016657 -0.0016819 0.0014145 + 2 0.0018655 -0.0010331 0.0006484 -0.0015031 -0.0028513 0.0034118 + 3 -0.0118746 -0.0115671 0.0107557 0.0089428 0.0001947 0.0012676 + 7 8 9 10 + 1 0.0047761 -0.0047600 0.0010828 -0.0006488 + 2 0.0024449 -0.0030116 0.0007288 -0.0007003 + 3 0.0009154 0.0013087 -0.0001389 0.0001958 + Max gradient component = 1.187E-02 + RMS gradient = 4.383E-03 + Gradient time: CPU 6.01 s wall 6.65 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2325299666 -0.2617255206 -0.0470105168 + 2 C -0.0429573577 0.5752478721 -0.0638467367 + 3 N -1.2867948076 -0.1825520690 0.0503805532 + 4 H 2.1033820446 0.3410046531 0.2129674287 + 5 H 1.3826024968 -0.8290026827 -0.9658880589 + 6 H 1.1588933803 -0.9725658797 0.7780203622 + 7 H -0.0538128203 1.2290588879 -0.9360510877 + 8 H -0.0525598642 1.2273298640 0.8103504764 + 9 H -1.3716959646 -0.8273467054 -0.7268489928 + 10 H -1.2655902209 -0.7510508869 0.8882843130 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150349673 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -160.149 -160.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.954449 0.045010 0.063036 0.072218 0.075916 0.081457 + 0.083674 0.114216 0.149652 0.160000 0.167787 0.220900 + 0.298635 0.346772 0.347475 0.347519 0.347943 0.348908 + 0.368696 0.454088 0.455209 1.051304 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00006465 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00081120 + Step Taken. Stepsize is 0.088606 + + Maximum Tolerance Cnvgd? + Gradient 0.009175 0.000300 NO + Displacement 0.064757 0.001200 NO + Energy change 0.002206 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079473 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2353170024 -0.2610011993 -0.0416731900 + 2 C -0.0429910727 0.5738747613 -0.0623570621 + 3 N -1.2894837256 -0.1818885437 0.0470201727 + 4 H 2.1057203714 0.3400407883 0.2238315822 + 5 H 1.3934259458 -0.8152493739 -0.9656879259 + 6 H 1.1582606201 -0.9859484173 0.7727108813 + 7 H -0.0733696405 1.2193256828 -0.9393623741 + 8 H -0.0342536538 1.2360139882 0.8052410911 + 9 H -1.3821503895 -0.8305874767 -0.7265572902 + 10 H -1.2664786044 -0.7461826768 0.8871918555 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9690317005 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.526931 + N ( 3) 2.527596 1.461809 + H ( 4) 1.090572 2.180262 3.439634 + H ( 5) 1.089033 2.192936 2.936789 1.804720 + H ( 6) 1.093027 2.138549 2.676675 1.719650 1.762518 + H ( 7) 2.170224 1.089343 2.101258 2.621945 2.508322 3.051449 + H ( 8) 2.137786 1.091435 2.039840 2.391714 3.063028 2.521957 + H ( 9) 2.764892 2.051103 1.013814 3.799849 2.785901 2.953918 + H ( 10) 2.712411 2.034973 1.012347 3.604394 3.242380 2.439253 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745122 + H ( 9) 2.441380 2.904148 + H ( 10) 2.936500 2.335422 1.620090 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000025 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17809 function pairs ( 22299 Cartesian) + Smallest overlap matrix eigenvalue = 8.38E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0818352488 3.48E-02 + 2 -134.9335654330 1.34E-02 + 3 -135.0987617907 3.99E-03 + 4 -135.1210603894 2.87E-03 + 5 -135.1505798867 2.90E-04 + 6 -135.1508862173 5.90E-05 + 7 -135.1509013119 8.54E-06 + 8 -135.1509016571 3.07E-06 + 9 -135.1509016934 9.02E-07 + 10 -135.1509016974 1.11E-07 + 11 -135.1509016975 2.85E-08 + 12 -135.1509016975 6.78E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 25.54 s + SCF energy in the final basis set = -135.1509016975 + Total energy in the final basis set = -135.1509016975 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.505 + -0.481 -0.473 -0.419 -0.400 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.145 0.163 0.180 0.216 + 0.259 0.292 0.304 0.345 0.367 0.374 0.421 0.449 + 0.468 0.485 0.503 0.513 0.526 0.533 0.552 0.586 + 0.598 0.620 0.631 0.670 0.759 0.779 0.827 0.861 + 0.883 0.936 0.978 1.004 1.025 1.051 1.091 1.098 + 1.127 1.161 1.195 1.201 1.217 1.235 1.247 1.298 + 1.307 1.328 1.343 1.374 1.418 1.428 1.462 1.490 + 1.560 1.571 1.603 1.626 1.691 1.749 1.858 1.868 + 2.242 2.254 2.332 2.335 2.422 2.436 2.488 2.550 + 2.604 2.660 2.675 2.685 2.791 2.811 2.828 2.851 + 2.891 2.920 2.946 2.985 2.992 3.001 3.062 3.078 + 3.103 3.128 3.144 3.216 3.223 3.249 3.269 3.306 + 3.324 3.347 3.362 3.402 3.426 3.440 3.474 3.490 + 3.502 3.532 3.567 3.602 3.651 3.660 3.672 3.732 + 3.758 3.778 3.793 3.827 3.844 3.896 3.901 3.920 + 3.941 3.960 3.998 4.038 4.049 4.082 4.101 4.128 + 4.165 4.199 4.203 4.250 4.263 4.319 4.321 4.351 + 4.386 4.468 4.482 4.678 4.697 4.734 4.772 4.818 + 4.827 4.889 4.893 4.924 4.973 5.021 5.112 5.130 + 5.174 5.218 5.266 5.318 5.327 5.360 5.396 5.453 + 5.522 5.559 5.671 5.749 5.767 5.782 5.833 5.890 + 6.037 6.074 6.145 6.726 12.072 12.812 13.371 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.505 + -0.481 -0.473 -0.419 -0.400 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.145 0.163 0.180 0.216 + 0.259 0.292 0.304 0.345 0.367 0.374 0.421 0.449 + 0.468 0.485 0.503 0.513 0.526 0.533 0.552 0.586 + 0.598 0.620 0.631 0.670 0.759 0.779 0.827 0.861 + 0.883 0.936 0.978 1.004 1.025 1.051 1.091 1.098 + 1.127 1.161 1.195 1.201 1.217 1.235 1.247 1.298 + 1.307 1.328 1.343 1.374 1.418 1.428 1.462 1.490 + 1.560 1.571 1.603 1.626 1.691 1.749 1.858 1.868 + 2.242 2.254 2.332 2.335 2.422 2.436 2.488 2.550 + 2.604 2.660 2.675 2.685 2.791 2.811 2.828 2.851 + 2.891 2.920 2.946 2.985 2.992 3.001 3.062 3.078 + 3.103 3.128 3.144 3.216 3.223 3.249 3.269 3.306 + 3.324 3.347 3.362 3.402 3.426 3.440 3.474 3.490 + 3.502 3.532 3.567 3.602 3.651 3.660 3.672 3.732 + 3.758 3.778 3.793 3.827 3.844 3.896 3.901 3.920 + 3.941 3.960 3.998 4.038 4.049 4.082 4.101 4.128 + 4.165 4.199 4.203 4.250 4.263 4.319 4.321 4.351 + 4.386 4.468 4.482 4.678 4.697 4.734 4.772 4.818 + 4.827 4.889 4.893 4.924 4.973 5.021 5.112 5.130 + 5.174 5.218 5.266 5.318 5.327 5.360 5.396 5.453 + 5.522 5.559 5.671 5.749 5.767 5.782 5.833 5.890 + 6.037 6.074 6.145 6.726 12.072 12.812 13.371 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321630 0.000000 + 2 C -0.122925 0.000000 + 3 N -0.416923 0.000000 + 4 H 0.099741 0.000000 + 5 H 0.107028 0.000000 + 6 H 0.091974 0.000000 + 7 H 0.114017 0.000000 + 8 H 0.111073 0.000000 + 9 H 0.167546 0.000000 + 10 H 0.170100 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9856 Y -0.8267 Z 0.0151 + Tot 1.2865 + Quadrupole Moments (Debye-Ang) + XX -24.3912 XY 2.1831 YY -20.1662 + XZ 0.2345 YZ 0.0001 ZZ -19.1951 + Octopole Moments (Debye-Ang^2) + XXX 4.1645 XXY -3.0078 XYY -2.2883 + YYY -1.1357 XXZ 0.1834 XYZ 0.2974 + YYZ 0.1591 XZZ -2.7406 YZZ -1.4493 + ZZZ 0.7553 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.7514 XXXY 9.4886 XXYY -38.7227 + XYYY 3.6736 YYYY -63.2865 XXXZ 3.9729 + XXYZ 1.0290 XYYZ 0.7882 YYYZ 0.6443 + XXZZ -34.6441 XYZZ 1.8185 YYZZ -14.5661 + XZZZ 1.1379 YZZZ 0.5971 ZZZZ -38.4451 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0018723 -0.0006312 -0.0000588 -0.0012106 -0.0017566 0.0014816 + 2 0.0025187 -0.0010341 0.0003439 -0.0015810 -0.0020604 0.0021155 + 3 -0.0103511 -0.0094724 0.0069149 0.0081135 0.0008216 0.0016799 + 7 8 9 10 + 1 0.0020083 -0.0018711 -0.0000992 0.0002653 + 2 0.0017839 -0.0019118 -0.0001861 0.0000115 + 3 0.0011061 0.0013779 -0.0000929 -0.0000975 + Max gradient component = 1.035E-02 + RMS gradient = 3.469E-03 + Gradient time: CPU 6.08 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2353170024 -0.2610011993 -0.0416731900 + 2 C -0.0429910727 0.5738747613 -0.0623570621 + 3 N -1.2894837256 -0.1818885437 0.0470201727 + 4 H 2.1057203714 0.3400407883 0.2238315822 + 5 H 1.3934259458 -0.8152493739 -0.9656879259 + 6 H 1.1582606201 -0.9859484173 0.7727108813 + 7 H -0.0733696405 1.2193256828 -0.9393623741 + 8 H -0.0342536538 1.2360139882 0.8052410911 + 9 H -1.3821503895 -0.8305874767 -0.7265572902 + 10 H -1.2664786044 -0.7461826768 0.8871918555 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150901697 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -160.000 -160.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.942126 0.025060 0.045014 0.072190 0.075340 0.081439 + 0.083571 0.114190 0.144456 0.159573 0.160000 0.200951 + 0.223819 0.299349 0.346789 0.347461 0.347543 0.347956 + 0.352447 0.373361 0.454489 0.457231 1.069588 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00088089 + Step Taken. Stepsize is 0.182874 + + Maximum Tolerance Cnvgd? + Gradient 0.003626 0.000300 NO + Displacement 0.134080 0.001200 NO + Energy change -0.000552 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.148179 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2371094476 -0.2619576924 -0.0322266471 + 2 C -0.0427347189 0.5720299145 -0.0547247527 + 3 N -1.2909179144 -0.1802588965 0.0482258161 + 4 H 2.1062595106 0.3382617122 0.2375446201 + 5 H 1.4137674588 -0.7817053703 -0.9722712253 + 6 H 1.1492066255 -1.0191092604 0.7524520324 + 7 H -0.0937471712 1.1941795412 -0.9469960860 + 8 H -0.0162540847 1.2588334721 0.7934574196 + 9 H -1.3760303471 -0.8358471138 -0.7197611197 + 10 H -1.2826619532 -0.7360287739 0.8946576831 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9403992158 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.527757 + N ( 3) 2.530626 1.460992 + H ( 4) 1.090166 2.181340 3.441732 + H ( 5) 1.088591 2.189952 2.952706 1.788163 + H ( 6) 1.093950 2.145689 2.674661 1.738832 1.760972 + H ( 7) 2.174470 1.088954 2.076720 2.641167 2.485430 3.054784 + H ( 8) 2.136698 1.091702 2.061826 2.379402 3.053941 2.559102 + H ( 9) 2.762345 2.049895 1.013333 3.797540 2.801725 2.928791 + H ( 10) 2.726372 2.037097 1.012618 3.615340 3.279976 2.452416 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743377 + H ( 9) 2.411824 2.920019 + H ( 10) 2.920772 2.365059 1.620194 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000025 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0809614591 3.48E-02 + 2 -134.9342522329 1.34E-02 + 3 -135.0993878115 3.99E-03 + 4 -135.1216659380 2.87E-03 + 5 -135.1511386364 2.90E-04 + 6 -135.1514437195 5.89E-05 + 7 -135.1514587545 8.54E-06 + 8 -135.1514590990 3.07E-06 + 9 -135.1514591353 8.98E-07 + 10 -135.1514591393 1.10E-07 + 11 -135.1514591394 2.79E-08 + 12 -135.1514591394 6.50E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 26.21 s + SCF energy in the final basis set = -135.1514591394 + Total energy in the final basis set = -135.1514591394 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.474 -0.420 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.119 0.144 0.164 0.179 0.217 + 0.259 0.293 0.306 0.344 0.366 0.375 0.419 0.449 + 0.469 0.485 0.503 0.513 0.526 0.533 0.550 0.586 + 0.598 0.617 0.631 0.669 0.762 0.780 0.828 0.867 + 0.882 0.933 0.978 1.007 1.022 1.049 1.092 1.099 + 1.126 1.156 1.197 1.201 1.221 1.239 1.248 1.297 + 1.307 1.329 1.341 1.370 1.415 1.426 1.460 1.491 + 1.564 1.569 1.602 1.625 1.690 1.748 1.857 1.864 + 2.236 2.252 2.328 2.340 2.415 2.435 2.490 2.549 + 2.604 2.661 2.675 2.679 2.792 2.815 2.834 2.856 + 2.888 2.919 2.948 2.980 2.994 3.006 3.053 3.076 + 3.100 3.128 3.145 3.213 3.223 3.260 3.267 3.312 + 3.326 3.341 3.356 3.404 3.426 3.440 3.474 3.493 + 3.507 3.528 3.562 3.602 3.651 3.658 3.676 3.727 + 3.752 3.786 3.792 3.823 3.848 3.894 3.899 3.923 + 3.940 3.962 3.999 4.040 4.059 4.080 4.103 4.123 + 4.166 4.192 4.198 4.249 4.267 4.318 4.321 4.351 + 4.382 4.465 4.475 4.684 4.702 4.735 4.769 4.817 + 4.838 4.884 4.890 4.924 4.963 5.030 5.109 5.123 + 5.171 5.225 5.270 5.306 5.328 5.360 5.388 5.439 + 5.520 5.556 5.672 5.751 5.767 5.789 5.825 5.889 + 6.043 6.075 6.140 6.727 12.035 12.795 13.376 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.474 -0.420 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.119 0.144 0.164 0.179 0.217 + 0.259 0.293 0.306 0.344 0.366 0.375 0.419 0.449 + 0.469 0.485 0.503 0.513 0.526 0.533 0.550 0.586 + 0.598 0.617 0.631 0.669 0.762 0.780 0.828 0.867 + 0.882 0.933 0.978 1.007 1.022 1.049 1.092 1.099 + 1.126 1.156 1.197 1.201 1.221 1.239 1.248 1.297 + 1.307 1.329 1.341 1.370 1.415 1.426 1.460 1.491 + 1.564 1.569 1.602 1.625 1.690 1.748 1.857 1.864 + 2.236 2.252 2.328 2.340 2.415 2.435 2.490 2.549 + 2.604 2.661 2.675 2.679 2.792 2.815 2.834 2.856 + 2.888 2.919 2.948 2.980 2.994 3.006 3.053 3.076 + 3.100 3.128 3.145 3.213 3.223 3.260 3.267 3.312 + 3.326 3.341 3.356 3.404 3.426 3.440 3.474 3.493 + 3.507 3.528 3.562 3.602 3.651 3.658 3.676 3.727 + 3.752 3.786 3.792 3.823 3.848 3.894 3.899 3.923 + 3.940 3.962 3.999 4.040 4.059 4.080 4.103 4.123 + 4.166 4.192 4.198 4.249 4.267 4.318 4.321 4.351 + 4.382 4.465 4.475 4.684 4.702 4.735 4.769 4.817 + 4.838 4.884 4.890 4.924 4.963 5.030 5.109 5.123 + 5.171 5.225 5.270 5.306 5.328 5.360 5.388 5.439 + 5.520 5.556 5.672 5.751 5.767 5.789 5.825 5.889 + 6.043 6.075 6.140 6.727 12.035 12.795 13.376 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321522 0.000000 + 2 C -0.122328 0.000000 + 3 N -0.418018 0.000000 + 4 H 0.099428 0.000000 + 5 H 0.106683 0.000000 + 6 H 0.092570 0.000000 + 7 H 0.113460 0.000000 + 8 H 0.111338 0.000000 + 9 H 0.168876 0.000000 + 10 H 0.169514 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9768 Y -0.8276 Z 0.0191 + Tot 1.2804 + Quadrupole Moments (Debye-Ang) + XX -24.3509 XY 2.2059 YY -20.1595 + XZ 0.1766 YZ 0.0080 ZZ -19.2148 + Octopole Moments (Debye-Ang^2) + XXX 4.1584 XXY -3.0100 XYY -2.2858 + YYY -1.1396 XXZ 0.1087 XYZ 0.3059 + YYZ 0.1914 XZZ -2.7859 YZZ -1.4211 + ZZZ 0.4722 + Hexadecapole Moments (Debye-Ang^3) + XXXX -196.0805 XXXY 9.6650 XXYY -38.7984 + XYYY 3.7389 YYYY -63.1494 XXXZ 3.4545 + XXYZ 0.9918 XYYZ 0.9153 YYYZ 0.7153 + XXZZ -34.6642 XYZZ 1.8721 YYZZ -14.6074 + XZZZ 0.9172 YZZZ 0.5680 ZZZZ -38.3549 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0017664 -0.0002829 -0.0001713 -0.0007623 -0.0008351 0.0004891 + 2 0.0030091 -0.0013769 0.0004614 -0.0011633 -0.0009908 0.0001429 + 3 -0.0066694 -0.0054456 0.0023237 0.0052597 0.0010213 0.0014591 + 7 8 9 10 + 1 -0.0010027 0.0008457 -0.0003819 0.0003350 + 2 0.0004901 -0.0003816 -0.0002747 0.0000838 + 3 0.0009709 0.0007185 0.0002492 0.0001127 + Max gradient component = 6.669E-03 + RMS gradient = 2.103E-03 + Gradient time: CPU 6.04 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2371094476 -0.2619576924 -0.0322266471 + 2 C -0.0427347189 0.5720299145 -0.0547247527 + 3 N -1.2909179144 -0.1802588965 0.0482258161 + 4 H 2.1062595106 0.3382617122 0.2375446201 + 5 H 1.4137674588 -0.7817053703 -0.9722712253 + 6 H 1.1492066255 -1.0191092604 0.7524520324 + 7 H -0.0937471712 1.1941795412 -0.9469960860 + 8 H -0.0162540847 1.2588334721 0.7934574196 + 9 H -1.3760303471 -0.8358471138 -0.7197611197 + 10 H -1.2826619532 -0.7360287739 0.8946576831 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151459139 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -160.000 -160.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.921513 0.016187 0.045014 0.072193 0.075197 0.081475 + 0.083669 0.114331 0.153903 0.159985 0.160000 0.160575 + 0.207764 0.230913 0.299505 0.347040 0.347515 0.347546 + 0.347988 0.356950 0.374055 0.454480 0.457169 1.104074 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000173 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00022585 + Step Taken. Stepsize is 0.104235 + + Maximum Tolerance Cnvgd? + Gradient 0.002396 0.000300 NO + Displacement 0.071126 0.001200 NO + Energy change -0.000557 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.093797 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2360947298 -0.2637704584 -0.0267245285 + 2 C -0.0429520848 0.5722875585 -0.0495345512 + 3 N -1.2910688640 -0.1799765758 0.0510653043 + 4 H 2.1051756942 0.3354717881 0.2448847945 + 5 H 1.4212943492 -0.7579718233 -0.9795016090 + 6 H 1.1439648257 -1.0405432785 0.7363054310 + 7 H -0.0909480232 1.1795400985 -0.9529880399 + 8 H -0.0182634696 1.2732860645 0.7864364288 + 9 H -1.3673246759 -0.8421526747 -0.7121829598 + 10 H -1.2919756282 -0.7277731659 0.9025974704 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9398886826 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528226 + N ( 3) 2.529749 1.460759 + H ( 4) 1.090030 2.181105 3.440600 + H ( 5) 1.089182 2.185966 2.958557 1.778324 + H ( 6) 1.092739 2.151172 2.671988 1.748953 1.760895 + H ( 7) 2.168445 1.089627 2.072848 2.640134 2.457953 3.050818 + H ( 8) 2.144105 1.091263 2.067070 2.383646 3.052355 2.589806 + H ( 9) 2.753574 2.047854 1.013331 3.789596 2.802667 2.905865 + H ( 10) 2.733144 2.038817 1.012516 3.619905 3.302278 2.461561 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743465 + H ( 9) 2.402991 2.922483 + H ( 10) 2.919505 2.374884 1.620579 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000025 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0807282772 3.48E-02 + 2 -134.9345142947 1.34E-02 + 3 -135.0995721800 3.99E-03 + 4 -135.1218298067 2.87E-03 + 5 -135.1512870613 2.89E-04 + 6 -135.1515910824 5.89E-05 + 7 -135.1516060977 8.52E-06 + 8 -135.1516064411 3.06E-06 + 9 -135.1516064771 8.97E-07 + 10 -135.1516064811 1.09E-07 + 11 -135.1516064812 2.70E-08 + 12 -135.1516064811 6.10E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 25.96 s + SCF energy in the final basis set = -135.1516064811 + Total energy in the final basis set = -135.1516064811 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.474 -0.420 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.374 0.419 0.450 + 0.468 0.485 0.504 0.514 0.526 0.533 0.549 0.586 + 0.598 0.615 0.630 0.667 0.764 0.782 0.829 0.870 + 0.883 0.932 0.979 1.009 1.021 1.047 1.093 1.099 + 1.125 1.154 1.193 1.205 1.224 1.240 1.249 1.295 + 1.309 1.329 1.341 1.369 1.412 1.425 1.460 1.492 + 1.565 1.569 1.601 1.625 1.689 1.747 1.851 1.866 + 2.232 2.253 2.326 2.344 2.411 2.437 2.490 2.549 + 2.604 2.660 2.675 2.679 2.793 2.818 2.838 2.858 + 2.886 2.919 2.949 2.978 2.996 3.008 3.049 3.075 + 3.098 3.128 3.146 3.209 3.224 3.263 3.267 3.314 + 3.328 3.338 3.355 3.404 3.426 3.440 3.474 3.495 + 3.506 3.529 3.558 3.604 3.651 3.659 3.679 3.726 + 3.747 3.789 3.796 3.820 3.850 3.894 3.897 3.929 + 3.936 3.964 4.000 4.041 4.064 4.078 4.103 4.121 + 4.167 4.187 4.196 4.249 4.269 4.317 4.320 4.352 + 4.383 4.462 4.472 4.685 4.703 4.737 4.770 4.817 + 4.846 4.882 4.892 4.923 4.960 5.033 5.109 5.121 + 5.167 5.224 5.271 5.302 5.327 5.361 5.386 5.436 + 5.519 5.554 5.673 5.749 5.767 5.794 5.820 5.888 + 6.043 6.076 6.138 6.728 12.015 12.784 13.387 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.474 -0.420 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.374 0.419 0.450 + 0.468 0.485 0.504 0.514 0.526 0.533 0.549 0.586 + 0.598 0.615 0.630 0.667 0.764 0.782 0.829 0.870 + 0.883 0.932 0.979 1.009 1.021 1.047 1.093 1.099 + 1.125 1.154 1.193 1.205 1.224 1.240 1.249 1.295 + 1.309 1.329 1.341 1.369 1.412 1.425 1.460 1.492 + 1.565 1.569 1.601 1.625 1.689 1.747 1.851 1.866 + 2.232 2.253 2.326 2.344 2.411 2.437 2.490 2.549 + 2.604 2.660 2.675 2.679 2.793 2.818 2.838 2.858 + 2.886 2.919 2.949 2.978 2.996 3.008 3.049 3.075 + 3.098 3.128 3.146 3.209 3.224 3.263 3.267 3.314 + 3.328 3.338 3.355 3.404 3.426 3.440 3.474 3.495 + 3.506 3.529 3.558 3.604 3.651 3.659 3.679 3.726 + 3.747 3.789 3.796 3.820 3.850 3.894 3.897 3.929 + 3.936 3.964 4.000 4.041 4.064 4.078 4.103 4.121 + 4.167 4.187 4.196 4.249 4.269 4.317 4.320 4.352 + 4.383 4.462 4.472 4.685 4.703 4.737 4.770 4.817 + 4.846 4.882 4.892 4.923 4.960 5.033 5.109 5.121 + 5.167 5.224 5.271 5.302 5.327 5.361 5.386 5.436 + 5.519 5.554 5.673 5.749 5.767 5.794 5.820 5.888 + 6.043 6.076 6.138 6.728 12.015 12.784 13.387 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321718 0.000000 + 2 C -0.121836 0.000000 + 3 N -0.418667 0.000000 + 4 H 0.099153 0.000000 + 5 H 0.106119 0.000000 + 6 H 0.093475 0.000000 + 7 H 0.112629 0.000000 + 8 H 0.111918 0.000000 + 9 H 0.169126 0.000000 + 10 H 0.169801 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9765 Y -0.8247 Z 0.0267 + Tot 1.2785 + Quadrupole Moments (Debye-Ang) + XX -24.3531 XY 2.2143 YY -20.1498 + XZ 0.1003 YZ 0.0097 ZZ -19.2182 + Octopole Moments (Debye-Ang^2) + XXX 4.2035 XXY -2.9857 XYY -2.2764 + YYY -1.1396 XXZ 0.0992 XYZ 0.2833 + YYZ 0.2065 XZZ -2.7956 YZZ -1.3953 + ZZZ 0.2948 + Hexadecapole Moments (Debye-Ang^3) + XXXX -196.0475 XXXY 9.7159 XXYY -38.8169 + XYYY 3.7750 YYYY -63.1306 XXXZ 3.2290 + XXYZ 0.9403 XYYZ 0.9965 YYYZ 0.7609 + XXZZ -34.6313 XYZZ 1.9125 YYZZ -14.6551 + XZZZ 0.8556 YZZZ 0.5405 ZZZZ -38.2952 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0011656 -0.0002620 0.0000709 -0.0006013 -0.0001962 0.0000245 + 2 0.0021219 -0.0010014 0.0002171 -0.0008000 -0.0004284 -0.0002155 + 3 -0.0040279 -0.0031501 0.0017507 0.0035512 0.0005354 0.0006216 + 7 8 9 10 + 1 -0.0009984 0.0009251 -0.0002570 0.0001288 + 2 0.0001111 0.0001502 -0.0002705 0.0001155 + 3 0.0003169 0.0001687 0.0001687 0.0000649 + Max gradient component = 4.028E-03 + RMS gradient = 1.329E-03 + Gradient time: CPU 6.06 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2360947298 -0.2637704584 -0.0267245285 + 2 C -0.0429520848 0.5722875585 -0.0495345512 + 3 N -1.2910688640 -0.1799765758 0.0510653043 + 4 H 2.1051756942 0.3354717881 0.2448847945 + 5 H 1.4212943492 -0.7579718233 -0.9795016090 + 6 H 1.1439648257 -1.0405432785 0.7363054310 + 7 H -0.0909480232 1.1795400985 -0.9529880399 + 8 H -0.0182634696 1.2732860645 0.7864364288 + 9 H -1.3673246759 -0.8421526747 -0.7121829598 + 10 H -1.2919756282 -0.7277731659 0.9025974704 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151606481 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -160.000 -160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013772 0.045014 0.072211 0.074867 0.081435 0.083589 + 0.114275 0.145434 0.159972 0.159994 0.160000 0.160149 + 0.195019 0.223080 0.299490 0.346517 0.347463 0.347547 + 0.348058 0.351060 0.372332 0.454470 0.457151 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00005840 + Step Taken. Stepsize is 0.045342 + + Maximum Tolerance Cnvgd? + Gradient 0.001497 0.000300 NO + Displacement 0.026690 0.001200 NO + Energy change -0.000147 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.049658 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2351438586 -0.2651843091 -0.0242607247 + 2 C -0.0432233368 0.5725480904 -0.0472246359 + 3 N -1.2913374877 -0.1796121316 0.0529152863 + 4 H 2.1045741243 0.3335276841 0.2478136866 + 5 H 1.4222928716 -0.7458099622 -0.9840945519 + 6 H 1.1431421594 -1.0506174055 0.7282178014 + 7 H -0.0837227353 1.1726224459 -0.9562087060 + 8 H -0.0251099941 1.2792350422 0.7834546913 + 9 H -1.3620485598 -0.8454624297 -0.7075979785 + 10 H -1.2957140469 -0.7228494917 0.9073428718 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9441710818 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528576 + N ( 3) 2.529108 1.460672 + H ( 4) 1.090133 2.181103 3.439987 + H ( 5) 1.089636 2.182551 2.959689 1.774282 + H ( 6) 1.091601 2.154864 2.672335 1.752426 1.761490 + H ( 7) 2.162227 1.089946 2.074898 2.634842 2.439107 3.047177 + H ( 8) 2.150785 1.090762 2.065249 2.390989 3.052870 2.606929 + H ( 9) 2.747559 2.046008 1.013280 3.784217 2.799810 2.894760 + H ( 10) 2.735431 2.039114 1.012508 3.621170 3.311438 2.467293 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743912 + H ( 9) 2.401789 2.919757 + H ( 10) 2.921397 2.374474 1.620947 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000025 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0808630547 3.48E-02 + 2 -134.9346245698 1.34E-02 + 3 -135.0996377997 3.99E-03 + 4 -135.1218784191 2.87E-03 + 5 -135.1513197125 2.89E-04 + 6 -135.1516235899 5.88E-05 + 7 -135.1516385802 8.51E-06 + 8 -135.1516389225 3.05E-06 + 9 -135.1516389582 8.97E-07 + 10 -135.1516389622 1.08E-07 + 11 -135.1516389623 2.66E-08 + 12 -135.1516389622 5.86E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 26.27 s + SCF energy in the final basis set = -135.1516389622 + Total energy in the final basis set = -135.1516389622 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.474 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.373 0.419 0.450 + 0.468 0.485 0.504 0.514 0.526 0.533 0.548 0.586 + 0.598 0.615 0.629 0.667 0.764 0.783 0.829 0.872 + 0.884 0.931 0.980 1.009 1.020 1.046 1.094 1.099 + 1.124 1.154 1.191 1.206 1.226 1.240 1.250 1.294 + 1.309 1.328 1.341 1.369 1.410 1.424 1.459 1.493 + 1.565 1.569 1.601 1.625 1.689 1.748 1.847 1.867 + 2.230 2.253 2.326 2.346 2.409 2.439 2.490 2.549 + 2.604 2.659 2.675 2.680 2.794 2.819 2.840 2.859 + 2.885 2.919 2.948 2.978 2.997 3.009 3.048 3.074 + 3.098 3.128 3.147 3.207 3.224 3.264 3.267 3.314 + 3.330 3.337 3.355 3.404 3.427 3.440 3.474 3.495 + 3.504 3.530 3.557 3.607 3.650 3.659 3.681 3.727 + 3.744 3.789 3.799 3.819 3.852 3.894 3.897 3.930 + 3.935 3.966 4.001 4.041 4.065 4.077 4.103 4.119 + 4.167 4.182 4.198 4.249 4.269 4.316 4.321 4.352 + 4.384 4.461 4.472 4.684 4.704 4.739 4.771 4.817 + 4.849 4.882 4.894 4.924 4.960 5.034 5.109 5.120 + 5.165 5.224 5.270 5.302 5.327 5.361 5.384 5.436 + 5.518 5.554 5.674 5.750 5.766 5.796 5.819 5.887 + 6.043 6.076 6.137 6.727 12.011 12.779 13.394 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.474 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.373 0.419 0.450 + 0.468 0.485 0.504 0.514 0.526 0.533 0.548 0.586 + 0.598 0.615 0.629 0.667 0.764 0.783 0.829 0.872 + 0.884 0.931 0.980 1.009 1.020 1.046 1.094 1.099 + 1.124 1.154 1.191 1.206 1.226 1.240 1.250 1.294 + 1.309 1.328 1.341 1.369 1.410 1.424 1.459 1.493 + 1.565 1.569 1.601 1.625 1.689 1.748 1.847 1.867 + 2.230 2.253 2.326 2.346 2.409 2.439 2.490 2.549 + 2.604 2.659 2.675 2.680 2.794 2.819 2.840 2.859 + 2.885 2.919 2.948 2.978 2.997 3.009 3.048 3.074 + 3.098 3.128 3.147 3.207 3.224 3.264 3.267 3.314 + 3.330 3.337 3.355 3.404 3.427 3.440 3.474 3.495 + 3.504 3.530 3.557 3.607 3.650 3.659 3.681 3.727 + 3.744 3.789 3.799 3.819 3.852 3.894 3.897 3.930 + 3.935 3.966 4.001 4.041 4.065 4.077 4.103 4.119 + 4.167 4.182 4.198 4.249 4.269 4.316 4.321 4.352 + 4.384 4.461 4.472 4.684 4.704 4.739 4.771 4.817 + 4.849 4.882 4.894 4.924 4.960 5.034 5.109 5.120 + 5.165 5.224 5.270 5.302 5.327 5.361 5.384 5.436 + 5.518 5.554 5.674 5.750 5.766 5.796 5.819 5.887 + 6.043 6.076 6.137 6.727 12.011 12.779 13.394 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321983 0.000000 + 2 C -0.121709 0.000000 + 3 N -0.418801 0.000000 + 4 H 0.099070 0.000000 + 5 H 0.105742 0.000000 + 6 H 0.094156 0.000000 + 7 H 0.112108 0.000000 + 8 H 0.112333 0.000000 + 9 H 0.168942 0.000000 + 10 H 0.170142 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9792 Y -0.8229 Z 0.0319 + Tot 1.2795 + Quadrupole Moments (Debye-Ang) + XX -24.3640 XY 2.2138 YY -20.1485 + XZ 0.0531 YZ 0.0079 ZZ -19.2138 + Octopole Moments (Debye-Ang^2) + XXX 4.2513 XXY -2.9660 XYY -2.2678 + YYY -1.1388 XXZ 0.1124 XYZ 0.2591 + YYZ 0.2134 XZZ -2.7905 YZZ -1.3802 + ZZZ 0.2157 + Hexadecapole Moments (Debye-Ang^3) + XXXX -196.0285 XXXY 9.7407 XXYY -38.8278 + XYYY 3.8009 YYYY -63.1165 XXXZ 3.1708 + XXYZ 0.9044 XYYZ 1.0328 YYYZ 0.7811 + XXZZ -34.6111 XYZZ 1.9361 YYZZ -14.6803 + XZZZ 0.8483 YZZZ 0.5258 ZZZZ -38.2643 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007444 -0.0003497 0.0001414 -0.0004850 0.0000166 -0.0000232 + 2 0.0011681 -0.0006514 0.0001157 -0.0006133 -0.0000904 -0.0000387 + 3 -0.0028008 -0.0024591 0.0021671 0.0028809 0.0001259 0.0000630 + 7 8 9 10 + 1 -0.0003048 0.0002622 -0.0000288 0.0000268 + 2 -0.0000458 0.0001521 -0.0001065 0.0001103 + 3 -0.0000619 -0.0001197 0.0001169 0.0000877 + Max gradient component = 2.881E-03 + RMS gradient = 1.005E-03 + Gradient time: CPU 6.10 s wall 6.51 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2351438586 -0.2651843091 -0.0242607247 + 2 C -0.0432233368 0.5725480904 -0.0472246359 + 3 N -1.2913374877 -0.1796121316 0.0529152863 + 4 H 2.1045741243 0.3335276841 0.2478136866 + 5 H 1.4222928716 -0.7458099622 -0.9840945519 + 6 H 1.1431421594 -1.0506174055 0.7282178014 + 7 H -0.0837227353 1.1726224459 -0.9562087060 + 8 H -0.0251099941 1.2792350422 0.7834546913 + 9 H -1.3620485598 -0.8454624297 -0.7075979785 + 10 H -1.2957140469 -0.7228494917 0.9073428718 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151638962 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -160.000 -160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015175 0.044961 0.072093 0.074481 0.080956 0.083110 + 0.114212 0.126177 0.159121 0.159997 0.160002 0.160119 + 0.188623 0.221743 0.299426 0.345529 0.347325 0.347547 + 0.348016 0.349738 0.372546 0.454522 0.456912 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000251 + Step Taken. Stepsize is 0.004750 + + Maximum Tolerance Cnvgd? + Gradient 0.000357 0.000300 NO + Displacement 0.002809 0.001200 NO + Energy change -0.000032 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006041 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2349255724 -0.2654105680 -0.0242494938 + 2 C -0.0431836005 0.5727165228 -0.0472375526 + 3 N -1.2913591460 -0.1795222507 0.0531312168 + 4 H 2.1044162577 0.3333431328 0.2477138683 + 5 H 1.4214837208 -0.7453069972 -0.9846652269 + 6 H 1.1435196861 -1.0507929593 0.7281307416 + 7 H -0.0816428616 1.1725063793 -0.9564752126 + 8 H -0.0270130425 1.2791930816 0.7835570415 + 9 H -1.3617885206 -0.8456456238 -0.7071961082 + 10 H -1.2953612127 -0.7226831846 0.9076484665 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9447406974 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528577 + N ( 3) 2.528928 1.460780 + H ( 4) 1.090176 2.180936 3.439794 + H ( 5) 1.089726 2.182019 2.959164 1.774441 + H ( 6) 1.091447 2.155283 2.672709 1.752129 1.761890 + H ( 7) 2.161019 1.089927 2.076223 2.633082 2.436841 3.046634 + H ( 8) 2.151939 1.090683 2.063963 2.392645 3.053417 2.608075 + H ( 9) 2.747001 2.045975 1.013301 3.783708 2.798868 2.894619 + H ( 10) 2.734938 2.039072 1.012541 3.620662 3.310983 2.467392 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744156 + H ( 9) 2.402884 2.918717 + H ( 10) 2.922296 2.373102 1.620881 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000025 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0807899771 3.48E-02 + 2 -134.9346265832 1.34E-02 + 3 -135.0996420179 3.99E-03 + 4 -135.1218792732 2.87E-03 + 5 -135.1513208433 2.89E-04 + 6 -135.1516250245 5.88E-05 + 7 -135.1516400112 8.51E-06 + 8 -135.1516403534 3.05E-06 + 9 -135.1516403891 8.98E-07 + 10 -135.1516403931 1.08E-07 + 11 -135.1516403932 2.65E-08 + 12 -135.1516403931 5.84E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 26.28 s + SCF energy in the final basis set = -135.1516403931 + Total energy in the final basis set = -135.1516403931 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.474 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.373 0.419 0.450 + 0.468 0.485 0.504 0.514 0.526 0.533 0.548 0.586 + 0.598 0.616 0.629 0.667 0.764 0.783 0.829 0.872 + 0.884 0.931 0.980 1.009 1.020 1.046 1.094 1.099 + 1.124 1.154 1.191 1.206 1.226 1.240 1.250 1.294 + 1.309 1.328 1.341 1.370 1.410 1.424 1.459 1.493 + 1.565 1.569 1.601 1.625 1.689 1.748 1.847 1.867 + 2.230 2.253 2.326 2.346 2.409 2.439 2.490 2.549 + 2.604 2.658 2.675 2.681 2.794 2.819 2.840 2.859 + 2.885 2.919 2.948 2.978 2.997 3.009 3.048 3.074 + 3.098 3.128 3.147 3.207 3.224 3.264 3.267 3.314 + 3.330 3.337 3.356 3.403 3.427 3.440 3.474 3.495 + 3.504 3.531 3.557 3.607 3.650 3.659 3.681 3.727 + 3.744 3.789 3.799 3.819 3.852 3.894 3.898 3.930 + 3.936 3.966 4.001 4.041 4.065 4.077 4.102 4.119 + 4.167 4.181 4.198 4.249 4.269 4.316 4.321 4.352 + 4.384 4.461 4.473 4.683 4.704 4.739 4.771 4.817 + 4.849 4.883 4.894 4.924 4.960 5.034 5.109 5.120 + 5.165 5.224 5.270 5.302 5.327 5.361 5.384 5.436 + 5.518 5.554 5.674 5.751 5.765 5.795 5.819 5.887 + 6.043 6.076 6.137 6.728 12.012 12.779 13.395 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.474 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.373 0.419 0.450 + 0.468 0.485 0.504 0.514 0.526 0.533 0.548 0.586 + 0.598 0.616 0.629 0.667 0.764 0.783 0.829 0.872 + 0.884 0.931 0.980 1.009 1.020 1.046 1.094 1.099 + 1.124 1.154 1.191 1.206 1.226 1.240 1.250 1.294 + 1.309 1.328 1.341 1.370 1.410 1.424 1.459 1.493 + 1.565 1.569 1.601 1.625 1.689 1.748 1.847 1.867 + 2.230 2.253 2.326 2.346 2.409 2.439 2.490 2.549 + 2.604 2.658 2.675 2.681 2.794 2.819 2.840 2.859 + 2.885 2.919 2.948 2.978 2.997 3.009 3.048 3.074 + 3.098 3.128 3.147 3.207 3.224 3.264 3.267 3.314 + 3.330 3.337 3.356 3.403 3.427 3.440 3.474 3.495 + 3.504 3.531 3.557 3.607 3.650 3.659 3.681 3.727 + 3.744 3.789 3.799 3.819 3.852 3.894 3.898 3.930 + 3.936 3.966 4.001 4.041 4.065 4.077 4.102 4.119 + 4.167 4.181 4.198 4.249 4.269 4.316 4.321 4.352 + 4.384 4.461 4.473 4.683 4.704 4.739 4.771 4.817 + 4.849 4.883 4.894 4.924 4.960 5.034 5.109 5.120 + 5.165 5.224 5.270 5.302 5.327 5.361 5.384 5.436 + 5.518 5.554 5.674 5.751 5.765 5.795 5.819 5.887 + 6.043 6.076 6.137 6.728 12.012 12.779 13.395 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321990 0.000000 + 2 C -0.121731 0.000000 + 3 N -0.418764 0.000000 + 4 H 0.099068 0.000000 + 5 H 0.105705 0.000000 + 6 H 0.094228 0.000000 + 7 H 0.112073 0.000000 + 8 H 0.112392 0.000000 + 9 H 0.168835 0.000000 + 10 H 0.170184 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9805 Y -0.8227 Z 0.0321 + Tot 1.2804 + Quadrupole Moments (Debye-Ang) + XX -24.3683 XY 2.2129 YY -20.1492 + XZ 0.0496 YZ 0.0066 ZZ -19.2115 + Octopole Moments (Debye-Ang^2) + XXX 4.2587 XXY -2.9646 XYY -2.2675 + YYY -1.1395 XXZ 0.1148 XYZ 0.2544 + YYZ 0.2140 XZZ -2.7857 YZZ -1.3795 + ZZZ 0.2141 + Hexadecapole Moments (Debye-Ang^3) + XXXX -196.0228 XXXY 9.7404 XXYY -38.8266 + XYYY 3.8045 YYYY -63.1228 XXXZ 3.1882 + XXYZ 0.9010 XYYZ 1.0328 YYYZ 0.7810 + XXZZ -34.6083 XYZZ 1.9366 YYZZ -14.6813 + XZZZ 0.8554 YZZZ 0.5253 ZZZZ -38.2643 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006731 -0.0003113 0.0001253 -0.0004881 -0.0000022 0.0000263 + 2 0.0009942 -0.0005163 0.0001284 -0.0005994 -0.0000711 0.0000515 + 3 -0.0027942 -0.0025806 0.0023845 0.0029107 0.0000312 0.0000368 + 7 8 9 10 + 1 -0.0000732 0.0000310 0.0000016 0.0000175 + 2 -0.0000542 0.0000878 -0.0000956 0.0000746 + 3 -0.0000867 -0.0001156 0.0001098 0.0001042 + Max gradient component = 2.911E-03 + RMS gradient = 1.019E-03 + Gradient time: CPU 6.12 s wall 6.59 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2349255724 -0.2654105680 -0.0242494938 + 2 C -0.0431836005 0.5727165228 -0.0472375526 + 3 N -1.2913591460 -0.1795222507 0.0531312168 + 4 H 2.1044162577 0.3333431328 0.2477138683 + 5 H 1.4214837208 -0.7453069972 -0.9846652269 + 6 H 1.1435196861 -1.0507929593 0.7281307416 + 7 H -0.0816428616 1.1725063793 -0.9564752126 + 8 H -0.0270130425 1.2791930816 0.7835570415 + 9 H -1.3617885206 -0.8456456238 -0.7071961082 + 10 H -1.2953612127 -0.7226831846 0.9076484665 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151640393 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -160.000 -160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014922 0.043128 0.069273 0.074343 0.077536 0.082640 + 0.114300 0.125005 0.158720 0.160001 0.160100 0.160209 + 0.189312 0.222271 0.299303 0.345000 0.347209 0.347580 + 0.347977 0.350542 0.372890 0.454455 0.456855 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001964 + + Maximum Tolerance Cnvgd? + Gradient 0.000047 0.000300 YES + Displacement 0.001053 0.001200 YES + Energy change -0.000001 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528577 + N ( 3) 2.528928 1.460780 + H ( 4) 1.090176 2.180936 3.439794 + H ( 5) 1.089726 2.182019 2.959164 1.774441 + H ( 6) 1.091447 2.155283 2.672709 1.752129 1.761890 + H ( 7) 2.161019 1.089927 2.076223 2.633082 2.436841 3.046634 + H ( 8) 2.151939 1.090683 2.063963 2.392645 3.053417 2.608075 + H ( 9) 2.747001 2.045975 1.013301 3.783708 2.798868 2.894619 + H ( 10) 2.734938 2.039072 1.012541 3.620662 3.310983 2.467392 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744156 + H ( 9) 2.402884 2.918717 + H ( 10) 2.922296 2.373102 1.620881 + + Final energy is -135.151640393090 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2349255724 -0.2654105680 -0.0242494938 + 2 C -0.0431836005 0.5727165228 -0.0472375526 + 3 N -1.2913591460 -0.1795222507 0.0531312168 + 4 H 2.1044162577 0.3333431328 0.2477138683 + 5 H 1.4214837208 -0.7453069972 -0.9846652269 + 6 H 1.1435196861 -1.0507929593 0.7281307416 + 7 H -0.0816428616 1.1725063793 -0.9564752126 + 8 H -0.0270130425 1.2791930816 0.7835570415 + 9 H -1.3617885206 -0.8456456238 -0.7071961082 + 10 H -1.2953612127 -0.7226831846 0.9076484665 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089927 +H 1 1.090683 2 106.231087 +N 1 1.460780 2 108.092387 3 -114.652741 0 +H 4 1.012541 1 109.730910 2 178.076208 0 +H 4 1.013301 1 110.264569 2 -65.187599 0 +C 1 1.528577 2 110.107583 3 118.296395 0 +H 7 1.089726 1 111.799224 2 45.187033 0 +H 7 1.090176 1 111.684140 2 -77.220905 0 +H 7 1.091447 1 109.565917 2 164.577483 0 +$end + +PES scan, value: -160.0000 energy: -135.1516403931 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528577 + N ( 3) 2.528928 1.460780 + H ( 4) 1.090176 2.180936 3.439794 + H ( 5) 1.089726 2.182019 2.959164 1.774441 + H ( 6) 1.091447 2.155283 2.672709 1.752129 1.761890 + H ( 7) 2.161019 1.089927 2.076223 2.633082 2.436841 3.046634 + H ( 8) 2.151939 1.090683 2.063963 2.392645 3.053417 2.608075 + H ( 9) 2.747001 2.045975 1.013301 3.783708 2.798868 2.894619 + H ( 10) 2.734938 2.039072 1.012541 3.620662 3.310983 2.467392 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744156 + H ( 9) 2.402884 2.918717 + H ( 10) 2.922296 2.373102 1.620881 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000025 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0807899746 3.48E-02 + 2 -134.9346265807 1.34E-02 + 3 -135.0996420153 3.99E-03 + 4 -135.1218792706 2.87E-03 + 5 -135.1513208408 2.89E-04 + 6 -135.1516250220 5.88E-05 + 7 -135.1516400086 8.51E-06 + 8 -135.1516403509 3.05E-06 + 9 -135.1516403865 8.98E-07 + 10 -135.1516403906 1.08E-07 + 11 -135.1516403906 2.65E-08 + 12 -135.1516403905 5.84E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.88 s wall 24.64 s + SCF energy in the final basis set = -135.1516403905 + Total energy in the final basis set = -135.1516403905 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.474 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.373 0.419 0.450 + 0.468 0.485 0.504 0.514 0.526 0.533 0.548 0.586 + 0.598 0.616 0.629 0.667 0.764 0.783 0.829 0.872 + 0.884 0.931 0.980 1.009 1.020 1.046 1.094 1.099 + 1.124 1.154 1.191 1.206 1.226 1.240 1.250 1.294 + 1.309 1.328 1.341 1.370 1.410 1.424 1.459 1.493 + 1.565 1.569 1.601 1.625 1.689 1.748 1.847 1.867 + 2.230 2.253 2.326 2.346 2.409 2.439 2.490 2.549 + 2.604 2.658 2.675 2.681 2.794 2.819 2.840 2.859 + 2.885 2.919 2.948 2.978 2.997 3.009 3.048 3.074 + 3.098 3.128 3.147 3.207 3.224 3.264 3.267 3.314 + 3.330 3.337 3.356 3.403 3.427 3.440 3.474 3.495 + 3.504 3.531 3.557 3.607 3.650 3.659 3.681 3.727 + 3.744 3.789 3.799 3.819 3.852 3.894 3.898 3.930 + 3.936 3.966 4.001 4.041 4.065 4.077 4.102 4.119 + 4.167 4.181 4.198 4.249 4.269 4.316 4.321 4.352 + 4.384 4.461 4.473 4.683 4.704 4.739 4.771 4.817 + 4.849 4.883 4.894 4.924 4.960 5.034 5.109 5.120 + 5.165 5.224 5.270 5.302 5.327 5.361 5.384 5.436 + 5.518 5.554 5.674 5.751 5.765 5.795 5.819 5.887 + 6.043 6.076 6.137 6.728 12.012 12.779 13.395 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.474 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.373 0.419 0.450 + 0.468 0.485 0.504 0.514 0.526 0.533 0.548 0.586 + 0.598 0.616 0.629 0.667 0.764 0.783 0.829 0.872 + 0.884 0.931 0.980 1.009 1.020 1.046 1.094 1.099 + 1.124 1.154 1.191 1.206 1.226 1.240 1.250 1.294 + 1.309 1.328 1.341 1.370 1.410 1.424 1.459 1.493 + 1.565 1.569 1.601 1.625 1.689 1.748 1.847 1.867 + 2.230 2.253 2.326 2.346 2.409 2.439 2.490 2.549 + 2.604 2.658 2.675 2.681 2.794 2.819 2.840 2.859 + 2.885 2.919 2.948 2.978 2.997 3.009 3.048 3.074 + 3.098 3.128 3.147 3.207 3.224 3.264 3.267 3.314 + 3.330 3.337 3.356 3.403 3.427 3.440 3.474 3.495 + 3.504 3.531 3.557 3.607 3.650 3.659 3.681 3.727 + 3.744 3.789 3.799 3.819 3.852 3.894 3.898 3.930 + 3.936 3.966 4.001 4.041 4.065 4.077 4.102 4.119 + 4.167 4.181 4.198 4.249 4.269 4.316 4.321 4.352 + 4.384 4.461 4.473 4.683 4.704 4.739 4.771 4.817 + 4.849 4.883 4.894 4.924 4.960 5.034 5.109 5.120 + 5.165 5.224 5.270 5.302 5.327 5.361 5.384 5.436 + 5.518 5.554 5.674 5.751 5.765 5.795 5.819 5.887 + 6.043 6.076 6.137 6.728 12.012 12.779 13.395 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321990 0.000000 + 2 C -0.121731 0.000000 + 3 N -0.418764 0.000000 + 4 H 0.099068 0.000000 + 5 H 0.105705 0.000000 + 6 H 0.094228 0.000000 + 7 H 0.112073 0.000000 + 8 H 0.112392 0.000000 + 9 H 0.168835 0.000000 + 10 H 0.170184 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9805 Y -0.8227 Z 0.0321 + Tot 1.2804 + Quadrupole Moments (Debye-Ang) + XX -24.3683 XY 2.2129 YY -20.1492 + XZ 0.0496 YZ 0.0066 ZZ -19.2115 + Octopole Moments (Debye-Ang^2) + XXX 4.2587 XXY -2.9646 XYY -2.2675 + YYY -1.1395 XXZ 0.1148 XYZ 0.2544 + YYZ 0.2140 XZZ -2.7857 YZZ -1.3795 + ZZZ 0.2141 + Hexadecapole Moments (Debye-Ang^3) + XXXX -196.0228 XXXY 9.7404 XXYY -38.8266 + XYYY 3.8045 YYYY -63.1228 XXXZ 3.1882 + XXYZ 0.9010 XYYZ 1.0328 YYYZ 0.7810 + XXZZ -34.6083 XYZZ 1.9366 YYZZ -14.6813 + XZZZ 0.8554 YZZZ 0.5253 ZZZZ -38.2643 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006731 -0.0003113 0.0001253 -0.0004881 -0.0000022 0.0000263 + 2 0.0009942 -0.0005163 0.0001284 -0.0005994 -0.0000711 0.0000515 + 3 -0.0027942 -0.0025806 0.0023845 0.0029107 0.0000312 0.0000368 + 7 8 9 10 + 1 -0.0000732 0.0000310 0.0000016 0.0000175 + 2 -0.0000542 0.0000878 -0.0000956 0.0000746 + 3 -0.0000867 -0.0001156 0.0001098 0.0001042 + Max gradient component = 2.911E-03 + RMS gradient = 1.019E-03 + Gradient time: CPU 6.06 s wall 6.55 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2349255724 -0.2654105680 -0.0242494938 + 2 C -0.0431836005 0.5727165228 -0.0472375526 + 3 N -1.2913591460 -0.1795222507 0.0531312168 + 4 H 2.1044162577 0.3333431328 0.2477138683 + 5 H 1.4214837208 -0.7453069972 -0.9846652269 + 6 H 1.1435196861 -1.0507929593 0.7281307416 + 7 H -0.0816428616 1.1725063793 -0.9564752126 + 8 H -0.0270130425 1.2791930816 0.7835570415 + 9 H -1.3617885206 -0.8456456238 -0.7071961082 + 10 H -1.2953612127 -0.7226831846 0.9076484665 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151640391 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -160.000 -150.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053971 0.071934 0.075410 0.081298 + 0.083447 0.114541 0.136084 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220148 0.295552 0.346460 0.347338 + 0.347923 0.348211 0.348443 0.368668 0.454243 0.455497 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01671671 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01338891 + Step Taken. Stepsize is 0.171922 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171920 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.299431 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2372923348 -0.2592052522 -0.0566730875 + 2 C -0.0446161880 0.5728714301 -0.0862697991 + 3 N -1.2861832781 -0.1794459579 0.0765106810 + 4 H 2.0792826891 0.3123926269 0.3342628261 + 5 H 1.4692445527 -0.7381482512 -1.0076190663 + 6 H 1.1040755548 -1.0455000265 0.6884614980 + 7 H -0.0705168350 1.1971449576 -0.9793065870 + 8 H -0.0441477899 1.2552701818 0.7645477474 + 9 H -1.3872051081 -0.8558694886 -0.6711723050 + 10 H -1.2532290792 -0.7111126871 0.9376158330 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9820249140 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528567 + N ( 3) 2.528246 1.460811 + H ( 4) 1.090185 2.180744 3.410968 + H ( 5) 1.089719 2.204412 3.013282 1.810091 + H ( 6) 1.091436 2.130452 2.614932 1.708906 1.761960 + H ( 7) 2.163925 1.089910 2.118395 2.670185 2.473262 3.031596 + H ( 8) 2.147121 1.090669 2.018529 2.362863 3.066700 2.572499 + H ( 9) 2.760725 2.045961 1.013304 3.793715 2.878604 2.844476 + H ( 10) 2.719472 2.039044 1.012550 3.537970 3.346122 2.393904 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745022 + H ( 9) 2.458350 2.884789 + H ( 10) 2.952092 2.314842 1.620834 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2594 shell pairs + There are 17810 function pairs ( 22302 Cartesian) + Smallest overlap matrix eigenvalue = 7.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0830022626 3.48E-02 + 2 -134.9323965625 1.34E-02 + 3 -135.0972206360 3.98E-03 + 4 -135.1193998962 2.87E-03 + 5 -135.1488140785 2.88E-04 + 6 -135.1491149826 5.90E-05 + 7 -135.1491301001 8.56E-06 + 8 -135.1491304483 3.07E-06 + 9 -135.1491304845 9.03E-07 + 10 -135.1491304885 1.14E-07 + 11 -135.1491304887 2.95E-08 + 12 -135.1491304886 7.11E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.89 s + SCF energy in the final basis set = -135.1491304886 + Total energy in the final basis set = -135.1491304886 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.503 + -0.483 -0.473 -0.416 -0.400 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.141 0.163 0.182 0.221 + 0.258 0.295 0.306 0.339 0.367 0.376 0.422 0.450 + 0.469 0.486 0.504 0.512 0.526 0.531 0.552 0.586 + 0.600 0.616 0.623 0.663 0.760 0.776 0.837 0.875 + 0.903 0.926 0.984 1.003 1.020 1.043 1.088 1.095 + 1.123 1.156 1.192 1.210 1.225 1.239 1.251 1.279 + 1.305 1.330 1.345 1.380 1.410 1.422 1.468 1.488 + 1.559 1.573 1.601 1.628 1.692 1.743 1.844 1.858 + 2.228 2.247 2.328 2.347 2.420 2.443 2.494 2.549 + 2.603 2.651 2.675 2.694 2.794 2.816 2.836 2.858 + 2.884 2.920 2.954 2.981 2.998 3.009 3.041 3.075 + 3.100 3.130 3.142 3.211 3.222 3.262 3.262 3.300 + 3.338 3.356 3.372 3.392 3.421 3.438 3.479 3.488 + 3.501 3.529 3.569 3.583 3.653 3.664 3.675 3.728 + 3.745 3.782 3.787 3.815 3.842 3.891 3.908 3.930 + 3.945 3.969 3.995 4.040 4.068 4.083 4.098 4.119 + 4.173 4.187 4.212 4.236 4.269 4.315 4.331 4.352 + 4.391 4.466 4.478 4.660 4.688 4.725 4.777 4.820 + 4.833 4.902 4.905 4.922 4.980 5.020 5.116 5.124 + 5.149 5.232 5.261 5.312 5.331 5.363 5.402 5.451 + 5.515 5.557 5.677 5.741 5.763 5.781 5.845 5.887 + 6.036 6.081 6.143 6.731 11.974 12.813 13.368 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.503 + -0.483 -0.473 -0.416 -0.400 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.141 0.163 0.182 0.221 + 0.258 0.295 0.306 0.339 0.367 0.376 0.422 0.450 + 0.469 0.486 0.504 0.512 0.526 0.531 0.552 0.586 + 0.600 0.616 0.623 0.663 0.760 0.776 0.837 0.875 + 0.903 0.926 0.984 1.003 1.020 1.043 1.088 1.095 + 1.123 1.156 1.192 1.210 1.225 1.239 1.251 1.279 + 1.305 1.330 1.345 1.380 1.410 1.422 1.468 1.488 + 1.559 1.573 1.601 1.628 1.692 1.743 1.844 1.858 + 2.228 2.247 2.328 2.347 2.420 2.443 2.494 2.549 + 2.603 2.651 2.675 2.694 2.794 2.816 2.836 2.858 + 2.884 2.920 2.954 2.981 2.998 3.009 3.041 3.075 + 3.100 3.130 3.142 3.211 3.222 3.262 3.262 3.300 + 3.338 3.356 3.372 3.392 3.421 3.438 3.479 3.488 + 3.501 3.529 3.569 3.583 3.653 3.664 3.675 3.728 + 3.745 3.782 3.787 3.815 3.842 3.891 3.908 3.930 + 3.945 3.969 3.995 4.040 4.068 4.083 4.098 4.119 + 4.173 4.187 4.212 4.236 4.269 4.315 4.331 4.352 + 4.391 4.466 4.478 4.660 4.688 4.725 4.777 4.820 + 4.833 4.902 4.905 4.922 4.980 5.020 5.116 5.124 + 5.149 5.232 5.261 5.312 5.331 5.363 5.402 5.451 + 5.515 5.557 5.677 5.741 5.763 5.781 5.845 5.887 + 6.036 6.081 6.143 6.731 11.974 12.813 13.368 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326155 0.000000 + 2 C -0.118303 0.000000 + 3 N -0.419319 0.000000 + 4 H 0.101075 0.000000 + 5 H 0.109058 0.000000 + 6 H 0.090880 0.000000 + 7 H 0.112795 0.000000 + 8 H 0.110965 0.000000 + 9 H 0.167101 0.000000 + 10 H 0.171903 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9791 Y -0.8295 Z 0.0411 + Tot 1.2839 + Quadrupole Moments (Debye-Ang) + XX -24.4367 XY 2.1492 YY -20.1955 + XZ 0.1762 YZ -0.0176 ZZ -19.1277 + Octopole Moments (Debye-Ang^2) + XXX 3.9565 XXY -3.1246 XYY -2.3633 + YYY -1.2067 XXZ 0.2712 XYZ 0.3852 + YYZ 0.2463 XZZ -2.5943 YZZ -1.3638 + ZZZ 0.9585 + Hexadecapole Moments (Debye-Ang^3) + XXXX -196.0365 XXXY 9.2701 XXYY -38.8002 + XYYY 3.8439 YYYY -63.0111 XXXZ 5.4741 + XXYZ 1.3344 XYYZ 1.2615 YYYZ 1.0193 + XXZZ -34.3330 XYZZ 1.9246 YYZZ -14.7110 + XZZZ 1.8365 YZZZ 0.8470 ZZZZ -38.6576 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0027671 -0.0014602 0.0015396 -0.0026112 -0.0015491 0.0008884 + 2 0.0040823 -0.0021526 0.0010688 -0.0026735 -0.0029471 0.0031405 + 3 -0.0123683 -0.0121634 0.0113621 0.0096803 -0.0004281 0.0017808 + 7 8 9 10 + 1 0.0047014 -0.0046282 0.0009610 -0.0006088 + 2 0.0024110 -0.0028629 0.0005533 -0.0006197 + 3 0.0006236 0.0014409 -0.0001745 0.0002465 + Max gradient component = 1.237E-02 + RMS gradient = 4.688E-03 + Gradient time: CPU 6.11 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2372923348 -0.2592052522 -0.0566730875 + 2 C -0.0446161880 0.5728714301 -0.0862697991 + 3 N -1.2861832781 -0.1794459579 0.0765106810 + 4 H 2.0792826891 0.3123926269 0.3342628261 + 5 H 1.4692445527 -0.7381482512 -1.0076190663 + 6 H 1.1040755548 -1.0455000265 0.6884614980 + 7 H -0.0705168350 1.1971449576 -0.9793065870 + 8 H -0.0441477899 1.2552701818 0.7645477474 + 9 H -1.3872051081 -0.8558694886 -0.6711723050 + 10 H -1.2532290792 -0.7111126871 0.9376158330 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149130489 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -150.150 -150.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.952056 0.045005 0.062089 0.071949 0.075657 0.081438 + 0.083559 0.114542 0.149501 0.160000 0.166334 0.221520 + 0.296192 0.346736 0.347447 0.347923 0.348258 0.349512 + 0.368947 0.454280 0.455587 1.053881 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00007620 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00080300 + Step Taken. Stepsize is 0.088230 + + Maximum Tolerance Cnvgd? + Gradient 0.010128 0.000300 NO + Displacement 0.064200 0.001200 NO + Energy change 0.002510 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.082121 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2405769466 -0.2588407680 -0.0511495345 + 2 C -0.0449231981 0.5707616180 -0.0848096532 + 3 N -1.2902717232 -0.1781394629 0.0732865640 + 4 H 2.0814727409 0.3110013173 0.3445527177 + 5 H 1.4806473435 -0.7236001064 -1.0053354177 + 6 H 1.1081259231 -1.0587115615 0.6815069005 + 7 H -0.0902075120 1.1864608514 -0.9819782307 + 8 H -0.0260504700 1.2630662695 0.7587046778 + 9 H -1.3988819646 -0.8578386642 -0.6707592476 + 10 H -1.2564912329 -0.7057619604 0.9363389642 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8981386846 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.530321 + N ( 3) 2.535191 1.461759 + H ( 4) 1.090140 2.184808 3.417822 + H ( 5) 1.088166 2.202295 3.023069 1.803771 + H ( 6) 1.092759 2.138211 2.626338 1.713784 1.759690 + H ( 7) 2.174012 1.089058 2.101398 2.691154 2.473148 3.040392 + H ( 8) 2.139255 1.091402 2.035959 2.349384 3.054312 2.585144 + H ( 9) 2.776591 2.053641 1.013603 3.809188 2.902008 2.855532 + H ( 10) 2.722172 2.034737 1.012120 3.539212 3.355942 2.404356 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743549 + H ( 9) 2.447171 2.902804 + H ( 10) 2.936097 2.328481 1.620545 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2594 shell pairs + There are 17810 function pairs ( 22302 Cartesian) + Smallest overlap matrix eigenvalue = 8.06E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0787095506 3.48E-02 + 2 -134.9327543308 1.34E-02 + 3 -135.0978133037 3.98E-03 + 4 -135.1199753956 2.86E-03 + 5 -135.1493406550 2.89E-04 + 6 -135.1496439799 5.89E-05 + 7 -135.1496590285 8.57E-06 + 8 -135.1496593774 3.09E-06 + 9 -135.1496594141 9.00E-07 + 10 -135.1496594181 1.14E-07 + 11 -135.1496594182 2.98E-08 + 12 -135.1496594182 7.16E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 26.37 s + SCF energy in the final basis set = -135.1496594182 + Total energy in the final basis set = -135.1496594182 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.570 -0.503 + -0.482 -0.473 -0.417 -0.400 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.141 0.163 0.183 0.221 + 0.259 0.295 0.308 0.338 0.366 0.378 0.421 0.450 + 0.469 0.486 0.505 0.513 0.526 0.531 0.550 0.586 + 0.600 0.613 0.623 0.663 0.762 0.778 0.838 0.877 + 0.903 0.923 0.984 1.005 1.019 1.043 1.089 1.096 + 1.123 1.152 1.190 1.211 1.229 1.241 1.252 1.277 + 1.304 1.330 1.342 1.378 1.407 1.423 1.467 1.489 + 1.561 1.570 1.600 1.627 1.691 1.743 1.846 1.856 + 2.225 2.245 2.324 2.348 2.415 2.443 2.494 2.549 + 2.601 2.653 2.674 2.688 2.794 2.817 2.837 2.860 + 2.882 2.922 2.955 2.979 2.998 3.011 3.037 3.073 + 3.096 3.128 3.144 3.209 3.222 3.262 3.269 3.303 + 3.339 3.354 3.365 3.393 3.422 3.438 3.479 3.488 + 3.504 3.529 3.568 3.581 3.650 3.661 3.674 3.725 + 3.743 3.781 3.787 3.818 3.843 3.889 3.905 3.928 + 3.945 3.968 3.995 4.042 4.070 4.086 4.097 4.118 + 4.171 4.184 4.207 4.236 4.272 4.317 4.330 4.350 + 4.388 4.464 4.474 4.663 4.694 4.724 4.778 4.820 + 4.833 4.900 4.902 4.921 4.970 5.024 5.105 5.123 + 5.151 5.232 5.265 5.307 5.332 5.364 5.398 5.437 + 5.516 5.556 5.676 5.747 5.761 5.781 5.841 5.886 + 6.038 6.080 6.138 6.731 11.941 12.794 13.357 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.570 -0.503 + -0.482 -0.473 -0.417 -0.400 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.141 0.163 0.183 0.221 + 0.259 0.295 0.308 0.338 0.366 0.378 0.421 0.450 + 0.469 0.486 0.505 0.513 0.526 0.531 0.550 0.586 + 0.600 0.613 0.623 0.663 0.762 0.778 0.838 0.877 + 0.903 0.923 0.984 1.005 1.019 1.043 1.089 1.096 + 1.123 1.152 1.190 1.211 1.229 1.241 1.252 1.277 + 1.304 1.330 1.342 1.378 1.407 1.423 1.467 1.489 + 1.561 1.570 1.600 1.627 1.691 1.743 1.846 1.856 + 2.225 2.245 2.324 2.348 2.415 2.443 2.494 2.549 + 2.601 2.653 2.674 2.688 2.794 2.817 2.837 2.860 + 2.882 2.922 2.955 2.979 2.998 3.011 3.037 3.073 + 3.096 3.128 3.144 3.209 3.222 3.262 3.269 3.303 + 3.339 3.354 3.365 3.393 3.422 3.438 3.479 3.488 + 3.504 3.529 3.568 3.581 3.650 3.661 3.674 3.725 + 3.743 3.781 3.787 3.818 3.843 3.889 3.905 3.928 + 3.945 3.968 3.995 4.042 4.070 4.086 4.097 4.118 + 4.171 4.184 4.207 4.236 4.272 4.317 4.330 4.350 + 4.388 4.464 4.474 4.663 4.694 4.724 4.778 4.820 + 4.833 4.900 4.902 4.921 4.970 5.024 5.105 5.123 + 5.151 5.232 5.265 5.307 5.332 5.364 5.398 5.437 + 5.516 5.556 5.676 5.747 5.761 5.781 5.841 5.886 + 6.038 6.080 6.138 6.731 11.941 12.794 13.357 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326011 0.000000 + 2 C -0.118260 0.000000 + 3 N -0.419908 0.000000 + 4 H 0.100932 0.000000 + 5 H 0.109044 0.000000 + 6 H 0.091071 0.000000 + 7 H 0.113104 0.000000 + 8 H 0.110693 0.000000 + 9 H 0.168433 0.000000 + 10 H 0.170902 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9732 Y -0.8340 Z 0.0389 + Tot 1.2823 + Quadrupole Moments (Debye-Ang) + XX -24.3898 XY 2.1696 YY -20.1932 + XZ 0.2229 YZ -0.0091 ZZ -19.1492 + Octopole Moments (Debye-Ang^2) + XXX 3.9557 XXY -3.1844 XYY -2.3577 + YYY -1.2169 XXZ 0.2049 XYZ 0.3796 + YYZ 0.2585 XZZ -2.6044 YZZ -1.3418 + ZZZ 0.8717 + Hexadecapole Moments (Debye-Ang^3) + XXXX -196.8198 XXXY 9.4303 XXYY -38.9201 + XYYY 3.8783 YYYY -62.8359 XXXZ 5.2562 + XXYZ 1.3721 XYYZ 1.3139 YYYZ 1.0591 + XXZZ -34.4467 XYZZ 1.9439 YYZZ -14.7183 + XZZZ 1.6104 YZZZ 0.8535 ZZZZ -38.5931 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0034019 -0.0010972 0.0001603 -0.0020823 -0.0016948 0.0010877 + 2 0.0046023 -0.0020004 0.0006851 -0.0028480 -0.0020693 0.0019084 + 3 -0.0107216 -0.0103919 0.0076408 0.0088968 0.0004153 0.0019315 + 7 8 9 10 + 1 0.0018997 -0.0017894 -0.0001464 0.0002604 + 2 0.0017571 -0.0018475 -0.0002724 0.0000846 + 3 0.0009674 0.0014441 -0.0000701 -0.0001123 + Max gradient component = 1.072E-02 + RMS gradient = 3.846E-03 + Gradient time: CPU 5.99 s wall 6.60 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2405769466 -0.2588407680 -0.0511495345 + 2 C -0.0449231981 0.5707616180 -0.0848096532 + 3 N -1.2902717232 -0.1781394629 0.0732865640 + 4 H 2.0814727409 0.3110013173 0.3445527177 + 5 H 1.4806473435 -0.7236001064 -1.0053354177 + 6 H 1.1081259231 -1.0587115615 0.6815069005 + 7 H -0.0902075120 1.1864608514 -0.9819782307 + 8 H -0.0260504700 1.2630662695 0.7587046778 + 9 H -1.3988819646 -0.8578386642 -0.6707592476 + 10 H -1.2564912329 -0.7057619604 0.9363389642 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149659418 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -150.000 -150.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.025463 0.045008 0.071928 0.075021 0.081371 0.083466 + 0.114527 0.144196 0.159694 0.160000 0.198537 0.226497 + 0.297697 0.346754 0.347513 0.347905 0.348263 0.352825 + 0.374344 0.454695 0.457587 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00080430 + Step Taken. Stepsize is 0.173743 + + Maximum Tolerance Cnvgd? + Gradient 0.003486 0.000300 NO + Displacement 0.127610 0.001200 NO + Energy change -0.000529 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.142681 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2420001530 -0.2610344247 -0.0421932596 + 2 C -0.0449947147 0.5681612033 -0.0774863592 + 3 N -1.2932994523 -0.1755424891 0.0749154025 + 4 H 2.0806093918 0.3090075334 0.3570211140 + 5 H 1.5002339402 -0.6912698071 -1.0069574238 + 6 H 1.1061538229 -1.0894785180 0.6587200163 + 7 H -0.1093478635 1.1611720358 -0.9881476293 + 8 H -0.0082088708 1.2837457518 0.7461411123 + 9 H -1.3946312354 -0.8603270207 -0.6647543333 + 10 H -1.2745183182 -0.6960367319 0.9430991005 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8561573907 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.531394 + N ( 3) 2.539442 1.461022 + H ( 4) 1.089764 2.184983 3.420180 + H ( 5) 1.087454 2.199503 3.039778 1.788247 + H ( 6) 1.093642 2.148235 2.633151 1.730997 1.757370 + H ( 7) 2.177990 1.088626 2.078136 2.707688 2.454108 3.042211 + H ( 8) 2.137952 1.091685 2.057067 2.337668 3.041289 2.623288 + H ( 9) 2.774628 2.051093 1.013069 3.806398 2.919919 2.838665 + H ( 10) 2.737315 2.037528 1.012428 3.551124 3.391459 2.429664 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741554 + H ( 9) 2.417229 2.917163 + H ( 10) 2.921739 2.358362 1.620682 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.13E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0774813921 3.48E-02 + 2 -134.9333848321 1.34E-02 + 3 -135.0984059177 3.98E-03 + 4 -135.1205398286 2.86E-03 + 5 -135.1498490256 2.88E-04 + 6 -135.1501512415 5.87E-05 + 7 -135.1501662105 8.56E-06 + 8 -135.1501665575 3.08E-06 + 9 -135.1501665941 8.94E-07 + 10 -135.1501665981 1.12E-07 + 11 -135.1501665982 2.88E-08 + 12 -135.1501665981 6.85E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 26.44 s + SCF energy in the final basis set = -135.1501665981 + Total energy in the final basis set = -135.1501665981 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.481 -0.474 -0.418 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.163 0.183 0.222 + 0.259 0.295 0.312 0.337 0.366 0.378 0.419 0.451 + 0.468 0.485 0.505 0.513 0.525 0.531 0.546 0.586 + 0.600 0.611 0.623 0.660 0.767 0.780 0.841 0.881 + 0.902 0.921 0.983 1.009 1.016 1.040 1.091 1.096 + 1.121 1.149 1.183 1.214 1.236 1.246 1.252 1.275 + 1.305 1.332 1.339 1.375 1.399 1.423 1.465 1.493 + 1.563 1.570 1.599 1.626 1.690 1.742 1.842 1.856 + 2.222 2.244 2.318 2.354 2.406 2.446 2.495 2.547 + 2.601 2.653 2.673 2.682 2.795 2.824 2.842 2.863 + 2.876 2.923 2.956 2.976 3.001 3.014 3.030 3.070 + 3.092 3.126 3.147 3.205 3.226 3.259 3.278 3.310 + 3.338 3.350 3.358 3.395 3.424 3.438 3.478 3.492 + 3.505 3.529 3.564 3.582 3.650 3.658 3.676 3.721 + 3.735 3.783 3.788 3.821 3.848 3.889 3.903 3.928 + 3.944 3.969 3.998 4.043 4.070 4.087 4.102 4.118 + 4.166 4.172 4.204 4.239 4.278 4.314 4.326 4.348 + 4.390 4.456 4.470 4.670 4.697 4.724 4.778 4.822 + 4.842 4.897 4.903 4.920 4.958 5.033 5.092 5.125 + 5.146 5.227 5.277 5.298 5.328 5.367 5.395 5.421 + 5.515 5.554 5.675 5.751 5.754 5.792 5.832 5.884 + 6.044 6.081 6.132 6.730 11.892 12.774 13.376 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.481 -0.474 -0.418 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.163 0.183 0.222 + 0.259 0.295 0.312 0.337 0.366 0.378 0.419 0.451 + 0.468 0.485 0.505 0.513 0.525 0.531 0.546 0.586 + 0.600 0.611 0.623 0.660 0.767 0.780 0.841 0.881 + 0.902 0.921 0.983 1.009 1.016 1.040 1.091 1.096 + 1.121 1.149 1.183 1.214 1.236 1.246 1.252 1.275 + 1.305 1.332 1.339 1.375 1.399 1.423 1.465 1.493 + 1.563 1.570 1.599 1.626 1.690 1.742 1.842 1.856 + 2.222 2.244 2.318 2.354 2.406 2.446 2.495 2.547 + 2.601 2.653 2.673 2.682 2.795 2.824 2.842 2.863 + 2.876 2.923 2.956 2.976 3.001 3.014 3.030 3.070 + 3.092 3.126 3.147 3.205 3.226 3.259 3.278 3.310 + 3.338 3.350 3.358 3.395 3.424 3.438 3.478 3.492 + 3.505 3.529 3.564 3.582 3.650 3.658 3.676 3.721 + 3.735 3.783 3.788 3.821 3.848 3.889 3.903 3.928 + 3.944 3.969 3.998 4.043 4.070 4.087 4.102 4.118 + 4.166 4.172 4.204 4.239 4.278 4.314 4.326 4.348 + 4.390 4.456 4.470 4.670 4.697 4.724 4.778 4.822 + 4.842 4.897 4.903 4.920 4.958 5.033 5.092 5.125 + 5.146 5.227 5.277 5.298 5.328 5.367 5.395 5.421 + 5.515 5.554 5.675 5.751 5.754 5.792 5.832 5.884 + 6.044 6.081 6.132 6.730 11.892 12.774 13.376 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325931 0.000000 + 2 C -0.118008 0.000000 + 3 N -0.420823 0.000000 + 4 H 0.100196 0.000000 + 5 H 0.108665 0.000000 + 6 H 0.092087 0.000000 + 7 H 0.113073 0.000000 + 8 H 0.110806 0.000000 + 9 H 0.169593 0.000000 + 10 H 0.170342 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9655 Y -0.8353 Z 0.0421 + Tot 1.2774 + Quadrupole Moments (Debye-Ang) + XX -24.3446 XY 2.1995 YY -20.1792 + XZ 0.1735 YZ 0.0000 ZZ -19.1792 + Octopole Moments (Debye-Ang^2) + XXX 3.9957 XXY -3.1829 XYY -2.3273 + YYY -1.2229 XXZ 0.1456 XYZ 0.3878 + YYZ 0.2787 XZZ -2.6567 YZZ -1.2985 + ZZZ 0.6096 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.3641 XXXY 9.6707 XXYY -39.0276 + XYYY 3.9673 YYYY -62.6194 XXXZ 4.7786 + XXYZ 1.3126 XYYZ 1.4260 YYYZ 1.1246 + XXZZ -34.4822 XYZZ 2.0273 YYZZ -14.7831 + XZZZ 1.4235 YZZZ 0.8153 ZZZZ -38.4656 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0029388 -0.0006512 -0.0002416 -0.0015045 -0.0008329 0.0003549 + 2 0.0044648 -0.0020893 0.0006185 -0.0022013 -0.0008363 0.0000032 + 3 -0.0072650 -0.0068814 0.0033973 0.0063454 0.0009930 0.0013021 + 7 8 9 10 + 1 -0.0008811 0.0007957 -0.0002515 0.0002734 + 2 0.0006099 -0.0005042 -0.0002110 0.0001455 + 3 0.0010425 0.0007778 0.0002398 0.0000485 + Max gradient component = 7.265E-03 + RMS gradient = 2.589E-03 + Gradient time: CPU 6.10 s wall 6.62 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2420001530 -0.2610344247 -0.0421932596 + 2 C -0.0449947147 0.5681612033 -0.0774863592 + 3 N -1.2932994523 -0.1755424891 0.0749154025 + 4 H 2.0806093918 0.3090075334 0.3570211140 + 5 H 1.5002339402 -0.6912698071 -1.0069574238 + 6 H 1.1061538229 -1.0894785180 0.6587200163 + 7 H -0.1093478635 1.1611720358 -0.9881476293 + 8 H -0.0082088708 1.2837457518 0.7461411123 + 9 H -1.3946312354 -0.8603270207 -0.6647543333 + 10 H -1.2745183182 -0.6960367319 0.9430991005 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150166598 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -150.000 -150.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016622 0.045041 0.071928 0.074916 0.081430 0.083534 + 0.114589 0.153803 0.159859 0.160000 0.160566 0.203761 + 0.234982 0.298066 0.347017 0.347534 0.347944 0.348291 + 0.357928 0.375823 0.454703 0.457530 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00019362 + Step Taken. Stepsize is 0.095623 + + Maximum Tolerance Cnvgd? + Gradient 0.002236 0.000300 NO + Displacement 0.066148 0.001200 NO + Energy change -0.000507 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.084026 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2408343843 -0.2634057267 -0.0373285597 + 2 C -0.0451944029 0.5683274516 -0.0724121601 + 3 N -1.2937069163 -0.1748032985 0.0780077886 + 4 H 2.0793566809 0.3055006575 0.3635043273 + 5 H 1.5070151628 -0.6700411190 -1.0110795617 + 6 H 1.1037216675 -1.1076686345 0.6425201874 + 7 H -0.1069361784 1.1468919814 -0.9932711900 + 8 H -0.0097959642 1.2972367350 0.7390894141 + 9 H -1.3877607466 -0.8642001604 -0.6584337333 + 10 H -1.2835368338 -0.6894403536 0.9497612280 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8493829800 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.531953 + N ( 3) 2.538711 1.460703 + H ( 4) 1.089698 2.184678 3.419029 + H ( 5) 1.088299 2.196362 3.045557 1.780095 + H ( 6) 1.092600 2.154089 2.633738 1.739759 1.757429 + H ( 7) 2.172384 1.089280 2.074353 2.707149 2.430309 3.037194 + H ( 8) 2.145345 1.091374 2.062125 2.342896 3.038748 2.651946 + H ( 9) 2.766991 2.048912 1.013144 3.799139 2.922633 2.821213 + H ( 10) 2.743775 2.039684 1.012378 3.555651 3.410638 2.443014 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741583 + H ( 9) 2.407721 2.919532 + H ( 10) 2.920938 2.369321 1.621017 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.13E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0768322991 3.48E-02 + 2 -134.9335822180 1.34E-02 + 3 -135.0985596659 3.98E-03 + 4 -135.1206759823 2.86E-03 + 5 -135.1499770551 2.88E-04 + 6 -135.1502781550 5.87E-05 + 7 -135.1502931031 8.54E-06 + 8 -135.1502934485 3.06E-06 + 9 -135.1502934847 8.93E-07 + 10 -135.1502934887 1.11E-07 + 11 -135.1502934888 2.78E-08 + 12 -135.1502934887 6.46E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 26.02 s + SCF energy in the final basis set = -135.1502934887 + Total energy in the final basis set = -135.1502934887 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.259 0.295 0.314 0.337 0.366 0.378 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.544 0.586 + 0.600 0.610 0.622 0.658 0.769 0.782 0.842 0.884 + 0.902 0.921 0.984 1.010 1.016 1.039 1.093 1.096 + 1.119 1.148 1.179 1.216 1.239 1.247 1.252 1.274 + 1.306 1.332 1.338 1.375 1.395 1.422 1.464 1.495 + 1.562 1.571 1.598 1.626 1.689 1.741 1.836 1.857 + 2.219 2.244 2.316 2.359 2.403 2.449 2.496 2.546 + 2.601 2.651 2.673 2.682 2.797 2.828 2.845 2.862 + 2.874 2.924 2.955 2.977 3.004 3.016 3.028 3.067 + 3.092 3.125 3.149 3.202 3.227 3.258 3.282 3.313 + 3.337 3.349 3.356 3.395 3.424 3.438 3.476 3.494 + 3.502 3.532 3.563 3.584 3.651 3.656 3.676 3.721 + 3.730 3.783 3.790 3.824 3.852 3.889 3.902 3.932 + 3.941 3.970 4.000 4.043 4.070 4.083 4.105 4.118 + 4.161 4.165 4.205 4.240 4.281 4.311 4.326 4.347 + 4.393 4.452 4.468 4.669 4.699 4.725 4.779 4.822 + 4.847 4.898 4.906 4.920 4.953 5.037 5.088 5.126 + 5.139 5.224 5.279 5.297 5.325 5.368 5.395 5.417 + 5.514 5.553 5.675 5.748 5.755 5.797 5.826 5.883 + 6.045 6.081 6.131 6.729 11.866 12.764 13.392 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.259 0.295 0.314 0.337 0.366 0.378 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.544 0.586 + 0.600 0.610 0.622 0.658 0.769 0.782 0.842 0.884 + 0.902 0.921 0.984 1.010 1.016 1.039 1.093 1.096 + 1.119 1.148 1.179 1.216 1.239 1.247 1.252 1.274 + 1.306 1.332 1.338 1.375 1.395 1.422 1.464 1.495 + 1.562 1.571 1.598 1.626 1.689 1.741 1.836 1.857 + 2.219 2.244 2.316 2.359 2.403 2.449 2.496 2.546 + 2.601 2.651 2.673 2.682 2.797 2.828 2.845 2.862 + 2.874 2.924 2.955 2.977 3.004 3.016 3.028 3.067 + 3.092 3.125 3.149 3.202 3.227 3.258 3.282 3.313 + 3.337 3.349 3.356 3.395 3.424 3.438 3.476 3.494 + 3.502 3.532 3.563 3.584 3.651 3.656 3.676 3.721 + 3.730 3.783 3.790 3.824 3.852 3.889 3.902 3.932 + 3.941 3.970 4.000 4.043 4.070 4.083 4.105 4.118 + 4.161 4.165 4.205 4.240 4.281 4.311 4.326 4.347 + 4.393 4.452 4.468 4.669 4.699 4.725 4.779 4.822 + 4.847 4.898 4.906 4.920 4.953 5.037 5.088 5.126 + 5.139 5.224 5.279 5.297 5.325 5.368 5.395 5.417 + 5.514 5.553 5.675 5.748 5.755 5.797 5.826 5.883 + 6.045 6.081 6.131 6.729 11.866 12.764 13.392 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326172 0.000000 + 2 C -0.117619 0.000000 + 3 N -0.421360 0.000000 + 4 H 0.099721 0.000000 + 5 H 0.108154 0.000000 + 6 H 0.093161 0.000000 + 7 H 0.112418 0.000000 + 8 H 0.111357 0.000000 + 9 H 0.169793 0.000000 + 10 H 0.170547 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9646 Y -0.8323 Z 0.0469 + Tot 1.2749 + Quadrupole Moments (Debye-Ang) + XX -24.3434 XY 2.2107 YY -20.1659 + XZ 0.1114 YZ 0.0030 ZZ -19.1875 + Octopole Moments (Debye-Ang^2) + XXX 4.0439 XXY -3.1573 XYY -2.3126 + YYY -1.2251 XXZ 0.1300 XYZ 0.3683 + YYZ 0.2866 XZZ -2.6725 YZZ -1.2677 + ZZZ 0.4427 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.3724 XXXY 9.7594 XXYY -39.0575 + XYYY 4.0136 YYYY -62.5772 XXXZ 4.6036 + XXYZ 1.2546 XYYZ 1.4900 YYYZ 1.1685 + XXZZ -34.4548 XYZZ 2.0837 YYZZ -14.8469 + XZZZ 1.3877 YZZZ 0.7805 ZZZZ -38.4017 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0020509 -0.0005808 0.0000303 -0.0012489 -0.0001827 0.0000384 + 2 0.0032604 -0.0015998 0.0004488 -0.0017156 -0.0003073 -0.0002635 + 3 -0.0049900 -0.0046731 0.0029375 0.0049076 0.0005858 0.0004188 + 7 8 9 10 + 1 -0.0008384 0.0008190 -0.0001190 0.0000313 + 2 0.0002775 0.0000033 -0.0002383 0.0001345 + 3 0.0004582 0.0002782 0.0000991 -0.0000221 + Max gradient component = 4.990E-03 + RMS gradient = 1.866E-03 + Gradient time: CPU 6.12 s wall 6.49 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2408343843 -0.2634057267 -0.0373285597 + 2 C -0.0451944029 0.5683274516 -0.0724121601 + 3 N -1.2937069163 -0.1748032985 0.0780077886 + 4 H 2.0793566809 0.3055006575 0.3635043273 + 5 H 1.5070151628 -0.6700411190 -1.0110795617 + 6 H 1.1037216675 -1.1076686345 0.6425201874 + 7 H -0.1069361784 1.1468919814 -0.9932711900 + 8 H -0.0097959642 1.2972367350 0.7390894141 + 9 H -1.3877607466 -0.8642001604 -0.6584337333 + 10 H -1.2835368338 -0.6894403536 0.9497612280 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150293489 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -150.000 -150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013997 0.045121 0.071942 0.074792 0.081390 0.083486 + 0.114570 0.144937 0.159870 0.159979 0.160000 0.160224 + 0.192272 0.224791 0.297763 0.346576 0.347503 0.347919 + 0.348365 0.351212 0.372676 0.454723 0.457394 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004835 + Step Taken. Stepsize is 0.041702 + + Maximum Tolerance Cnvgd? + Gradient 0.001276 0.000300 NO + Displacement 0.025759 0.001200 NO + Energy change -0.000127 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.042051 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2397805343 -0.2649218801 -0.0350948822 + 2 C -0.0453238559 0.5687295742 -0.0700880122 + 3 N -1.2936435108 -0.1743939523 0.0801031132 + 4 H 2.0789318401 0.3030707795 0.3660989404 + 5 H 1.5075285703 -0.6595233458 -1.0141663854 + 6 H 1.1028554938 -1.1156054730 0.6353193383 + 7 H -0.1007868468 1.1399975711 -0.9962728244 + 8 H -0.0155876693 1.3031630109 0.7360864264 + 9 H -1.3839111311 -0.8656304566 -0.6550389502 + 10 H -1.2858465714 -0.6864882951 0.9534109768 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8547940905 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532218 + N ( 3) 2.537657 1.460511 + H ( 4) 1.089838 2.184787 3.418191 + H ( 5) 1.089027 2.193454 3.046201 1.777139 + H ( 6) 1.091726 2.157058 2.633885 1.742942 1.758572 + H ( 7) 2.166745 1.089606 2.075841 2.703272 2.413560 3.032918 + H ( 8) 2.151641 1.090960 2.060805 2.350338 3.038981 2.666741 + H ( 9) 2.762053 2.047284 1.013109 3.794716 2.920938 2.812742 + H ( 10) 2.744750 2.040103 1.012407 3.556107 3.416875 2.447697 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742111 + H ( 9) 2.405284 2.917397 + H ( 10) 2.922616 2.370548 1.621364 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.12E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0768552579 3.48E-02 + 2 -134.9336672498 1.34E-02 + 3 -135.0986091903 3.98E-03 + 4 -135.1207123739 2.86E-03 + 5 -135.1500048118 2.88E-04 + 6 -135.1503055197 5.87E-05 + 7 -135.1503204479 8.52E-06 + 8 -135.1503207920 3.05E-06 + 9 -135.1503208277 8.94E-07 + 10 -135.1503208318 1.10E-07 + 11 -135.1503208318 2.73E-08 + 12 -135.1503208317 6.21E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.12 s wall 26.00 s + SCF energy in the final basis set = -135.1503208317 + Total energy in the final basis set = -135.1503208317 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.259 0.295 0.315 0.337 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.543 0.586 + 0.600 0.611 0.621 0.658 0.769 0.783 0.842 0.886 + 0.903 0.921 0.985 1.009 1.016 1.039 1.093 1.096 + 1.117 1.149 1.178 1.217 1.240 1.247 1.252 1.275 + 1.307 1.331 1.338 1.375 1.393 1.421 1.463 1.496 + 1.562 1.570 1.598 1.626 1.689 1.741 1.833 1.858 + 2.218 2.244 2.316 2.360 2.401 2.452 2.495 2.545 + 2.600 2.649 2.673 2.683 2.797 2.829 2.847 2.861 + 2.873 2.925 2.954 2.978 3.006 3.016 3.027 3.065 + 3.093 3.125 3.149 3.201 3.226 3.259 3.283 3.313 + 3.337 3.349 3.356 3.395 3.424 3.438 3.475 3.495 + 3.500 3.534 3.562 3.587 3.651 3.656 3.677 3.721 + 3.729 3.781 3.792 3.826 3.853 3.889 3.902 3.936 + 3.938 3.970 4.001 4.042 4.069 4.081 4.105 4.119 + 4.155 4.165 4.206 4.241 4.281 4.308 4.326 4.348 + 4.395 4.452 4.469 4.667 4.699 4.725 4.780 4.822 + 4.849 4.900 4.908 4.921 4.953 5.037 5.088 5.126 + 5.136 5.222 5.279 5.296 5.325 5.368 5.394 5.418 + 5.513 5.553 5.676 5.749 5.754 5.797 5.825 5.883 + 6.045 6.081 6.131 6.729 11.858 12.760 13.401 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.259 0.295 0.315 0.337 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.543 0.586 + 0.600 0.611 0.621 0.658 0.769 0.783 0.842 0.886 + 0.903 0.921 0.985 1.009 1.016 1.039 1.093 1.096 + 1.117 1.149 1.178 1.217 1.240 1.247 1.252 1.275 + 1.307 1.331 1.338 1.375 1.393 1.421 1.463 1.496 + 1.562 1.570 1.598 1.626 1.689 1.741 1.833 1.858 + 2.218 2.244 2.316 2.360 2.401 2.452 2.495 2.545 + 2.600 2.649 2.673 2.683 2.797 2.829 2.847 2.861 + 2.873 2.925 2.954 2.978 3.006 3.016 3.027 3.065 + 3.093 3.125 3.149 3.201 3.226 3.259 3.283 3.313 + 3.337 3.349 3.356 3.395 3.424 3.438 3.475 3.495 + 3.500 3.534 3.562 3.587 3.651 3.656 3.677 3.721 + 3.729 3.781 3.792 3.826 3.853 3.889 3.902 3.936 + 3.938 3.970 4.001 4.042 4.069 4.081 4.105 4.119 + 4.155 4.165 4.206 4.241 4.281 4.308 4.326 4.348 + 4.395 4.452 4.469 4.667 4.699 4.725 4.780 4.822 + 4.849 4.900 4.908 4.921 4.953 5.037 5.088 5.126 + 5.136 5.222 5.279 5.296 5.325 5.368 5.394 5.418 + 5.513 5.553 5.676 5.749 5.754 5.797 5.825 5.883 + 6.045 6.081 6.131 6.729 11.858 12.760 13.401 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326275 0.000000 + 2 C -0.117520 0.000000 + 3 N -0.421464 0.000000 + 4 H 0.099560 0.000000 + 5 H 0.107772 0.000000 + 6 H 0.093769 0.000000 + 7 H 0.111924 0.000000 + 8 H 0.111793 0.000000 + 9 H 0.169660 0.000000 + 10 H 0.170781 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9664 Y -0.8302 Z 0.0484 + Tot 1.2749 + Quadrupole Moments (Debye-Ang) + XX -24.3530 XY 2.2121 YY -20.1639 + XZ 0.0783 YZ 0.0008 ZZ -19.1846 + Octopole Moments (Debye-Ang^2) + XXX 4.0786 XXY -3.1346 XYY -2.3075 + YYY -1.2243 XXZ 0.1221 XYZ 0.3478 + YYZ 0.2912 XZZ -2.6709 YZZ -1.2526 + ZZZ 0.3588 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.3017 XXXY 9.7970 XXYY -39.0668 + XYYY 4.0384 YYYY -62.5666 XXXZ 4.5853 + XXYZ 1.2209 XYYZ 1.5144 YYYZ 1.1897 + XXZZ -34.4333 XYZZ 2.1131 YYZZ -14.8799 + XZZZ 1.3926 YZZZ 0.7641 ZZZZ -38.3779 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014923 -0.0006155 0.0002067 -0.0010912 0.0000451 -0.0000247 + 2 0.0022930 -0.0012204 0.0003850 -0.0014734 -0.0000307 -0.0000924 + 3 -0.0039938 -0.0038587 0.0032463 0.0043673 0.0001204 -0.0000133 + 7 8 9 10 + 1 -0.0002230 0.0002120 0.0000604 -0.0000622 + 2 0.0001116 0.0000237 -0.0001020 0.0001057 + 3 0.0000779 0.0000218 0.0000261 0.0000061 + Max gradient component = 4.367E-03 + RMS gradient = 1.566E-03 + Gradient time: CPU 6.04 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2397805343 -0.2649218801 -0.0350948822 + 2 C -0.0453238559 0.5687295742 -0.0700880122 + 3 N -1.2936435108 -0.1743939523 0.0801031132 + 4 H 2.0789318401 0.3030707795 0.3660989404 + 5 H 1.5075285703 -0.6595233458 -1.0141663854 + 6 H 1.1028554938 -1.1156054730 0.6353193383 + 7 H -0.1007868468 1.1399975711 -0.9962728244 + 8 H -0.0155876693 1.3031630109 0.7360864264 + 9 H -1.3839111311 -0.8656304566 -0.6550389502 + 10 H -1.2858465714 -0.6864882951 0.9534109768 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150320832 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -150.000 -150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014703 0.044025 0.071909 0.074677 0.080737 0.083144 + 0.114548 0.129437 0.159199 0.159948 0.160000 0.160152 + 0.188267 0.222919 0.297674 0.345955 0.347372 0.347869 + 0.348312 0.350212 0.373358 0.454739 0.457185 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000274 + Step Taken. Stepsize is 0.006592 + + Maximum Tolerance Cnvgd? + Gradient 0.000266 0.000300 YES + Displacement 0.003720 0.001200 NO + Energy change -0.000027 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006119 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2395998082 -0.2651576419 -0.0348488902 + 2 C -0.0452657945 0.5689288745 -0.0699749487 + 3 N -1.2935831562 -0.1743164622 0.0806409211 + 4 H 2.0789111874 0.3028437437 0.3661128536 + 5 H 1.5068697900 -0.6587882409 -1.0145673319 + 6 H 1.1029056327 -1.1158414047 0.6353915542 + 7 H -0.0990257390 1.1392591039 -0.9968275649 + 8 H -0.0171810600 1.3036718190 0.7358794613 + 9 H -1.3843196861 -0.8650095980 -0.6549608433 + 10 H -1.2849141292 -0.6871926605 0.9535125293 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8550023387 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532258 + N ( 3) 2.537441 1.460615 + H ( 4) 1.089880 2.184743 3.418025 + H ( 5) 1.089140 2.192868 3.045773 1.777145 + H ( 6) 1.091591 2.157380 2.633890 1.742919 1.759105 + H ( 7) 2.165573 1.089597 2.076869 2.701963 2.410848 3.032203 + H ( 8) 2.152846 1.090888 2.059852 2.352018 3.039415 2.668096 + H ( 9) 2.762121 2.047304 1.013114 3.794791 2.920757 2.813222 + H ( 10) 2.743746 2.040122 1.012434 3.555352 3.415875 2.446758 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742413 + H ( 9) 2.405399 2.916622 + H ( 10) 2.923369 2.370243 1.621323 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.12E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0767205447 3.48E-02 + 2 -134.9336696900 1.34E-02 + 3 -135.0986149647 3.98E-03 + 4 -135.1207140336 2.86E-03 + 5 -135.1500063494 2.88E-04 + 6 -135.1503073426 5.87E-05 + 7 -135.1503222659 8.51E-06 + 8 -135.1503226098 3.05E-06 + 9 -135.1503226455 8.94E-07 + 10 -135.1503226495 1.10E-07 + 11 -135.1503226496 2.71E-08 + 12 -135.1503226495 6.16E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.08 s wall 25.32 s + SCF energy in the final basis set = -135.1503226495 + Total energy in the final basis set = -135.1503226495 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.259 0.295 0.315 0.338 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.543 0.586 + 0.600 0.611 0.621 0.658 0.769 0.783 0.842 0.886 + 0.903 0.921 0.985 1.009 1.016 1.039 1.093 1.096 + 1.117 1.149 1.178 1.217 1.240 1.247 1.252 1.275 + 1.306 1.331 1.338 1.375 1.393 1.421 1.463 1.496 + 1.562 1.570 1.598 1.626 1.689 1.740 1.833 1.858 + 2.218 2.245 2.316 2.361 2.401 2.452 2.495 2.545 + 2.600 2.649 2.673 2.683 2.798 2.829 2.847 2.861 + 2.873 2.925 2.954 2.978 3.006 3.016 3.027 3.065 + 3.093 3.125 3.149 3.201 3.226 3.259 3.283 3.313 + 3.338 3.349 3.356 3.395 3.424 3.438 3.475 3.495 + 3.500 3.534 3.563 3.587 3.650 3.656 3.677 3.721 + 3.729 3.781 3.792 3.826 3.853 3.889 3.902 3.936 + 3.938 3.970 4.000 4.042 4.070 4.081 4.104 4.119 + 4.154 4.165 4.206 4.241 4.281 4.308 4.326 4.348 + 4.395 4.452 4.469 4.667 4.700 4.725 4.781 4.821 + 4.849 4.900 4.908 4.921 4.954 5.037 5.088 5.126 + 5.135 5.223 5.278 5.296 5.325 5.368 5.394 5.418 + 5.513 5.553 5.676 5.750 5.754 5.797 5.824 5.882 + 6.044 6.081 6.130 6.729 11.859 12.760 13.401 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.259 0.295 0.315 0.338 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.543 0.586 + 0.600 0.611 0.621 0.658 0.769 0.783 0.842 0.886 + 0.903 0.921 0.985 1.009 1.016 1.039 1.093 1.096 + 1.117 1.149 1.178 1.217 1.240 1.247 1.252 1.275 + 1.306 1.331 1.338 1.375 1.393 1.421 1.463 1.496 + 1.562 1.570 1.598 1.626 1.689 1.740 1.833 1.858 + 2.218 2.245 2.316 2.361 2.401 2.452 2.495 2.545 + 2.600 2.649 2.673 2.683 2.798 2.829 2.847 2.861 + 2.873 2.925 2.954 2.978 3.006 3.016 3.027 3.065 + 3.093 3.125 3.149 3.201 3.226 3.259 3.283 3.313 + 3.338 3.349 3.356 3.395 3.424 3.438 3.475 3.495 + 3.500 3.534 3.563 3.587 3.650 3.656 3.677 3.721 + 3.729 3.781 3.792 3.826 3.853 3.889 3.902 3.936 + 3.938 3.970 4.000 4.042 4.070 4.081 4.104 4.119 + 4.154 4.165 4.206 4.241 4.281 4.308 4.326 4.348 + 4.395 4.452 4.469 4.667 4.700 4.725 4.781 4.821 + 4.849 4.900 4.908 4.921 4.954 5.037 5.088 5.126 + 5.135 5.223 5.278 5.296 5.325 5.368 5.394 5.418 + 5.513 5.553 5.676 5.750 5.754 5.797 5.824 5.882 + 6.044 6.081 6.130 6.729 11.859 12.760 13.401 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326218 0.000000 + 2 C -0.117551 0.000000 + 3 N -0.421456 0.000000 + 4 H 0.099558 0.000000 + 5 H 0.107702 0.000000 + 6 H 0.093819 0.000000 + 7 H 0.111870 0.000000 + 8 H 0.111882 0.000000 + 9 H 0.169595 0.000000 + 10 H 0.170799 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9672 Y -0.8300 Z 0.0465 + Tot 1.2753 + Quadrupole Moments (Debye-Ang) + XX -24.3562 XY 2.2123 YY -20.1650 + XZ 0.0797 YZ -0.0022 ZZ -19.1824 + Octopole Moments (Debye-Ang^2) + XXX 4.0805 XXY -3.1329 XYY -2.3082 + YYY -1.2243 XXZ 0.1089 XYZ 0.3440 + YYZ 0.2929 XZZ -2.6668 YZZ -1.2525 + ZZZ 0.3437 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.2830 XXXY 9.8018 XXYY -39.0662 + XYYY 4.0406 YYYY -62.5739 XXXZ 4.6172 + XXYZ 1.2183 XYYZ 1.5125 YYYZ 1.1915 + XXZZ -34.4325 XYZZ 2.1156 YYZZ -14.8814 + XZZZ 1.4021 YZZZ 0.7646 ZZZZ -38.3802 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014299 -0.0005824 0.0002066 -0.0010838 0.0000419 -0.0000109 + 2 0.0020941 -0.0010640 0.0003826 -0.0014513 0.0000173 -0.0000175 + 3 -0.0039576 -0.0039001 0.0034140 0.0043637 0.0000122 -0.0000208 + 7 8 9 10 + 1 -0.0000196 0.0000111 0.0000732 -0.0000661 + 2 0.0000807 -0.0000246 -0.0000862 0.0000689 + 3 0.0000300 0.0000199 0.0000173 0.0000214 + Max gradient component = 4.364E-03 + RMS gradient = 1.560E-03 + Gradient time: CPU 5.95 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2395998082 -0.2651576419 -0.0348488902 + 2 C -0.0452657945 0.5689288745 -0.0699749487 + 3 N -1.2935831562 -0.1743164622 0.0806409211 + 4 H 2.0789111874 0.3028437437 0.3661128536 + 5 H 1.5068697900 -0.6587882409 -1.0145673319 + 6 H 1.1029056327 -1.1158414047 0.6353915542 + 7 H -0.0990257390 1.1392591039 -0.9968275649 + 8 H -0.0171810600 1.3036718190 0.7358794613 + 9 H -1.3843196861 -0.8650095980 -0.6549608433 + 10 H -1.2849141292 -0.6871926605 0.9535125293 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150322649 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -150.000 -150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014820 0.022821 0.071781 0.074974 0.080394 0.083089 + 0.114603 0.154048 0.159691 0.159942 0.160123 0.160885 + 0.195523 0.227628 0.297984 0.346200 0.347399 0.347955 + 0.348309 0.353842 0.373712 0.454763 0.457546 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000130 + Step Taken. Stepsize is 0.007542 + + Maximum Tolerance Cnvgd? + Gradient 0.000121 0.000300 YES + Displacement 0.005224 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006427 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2395272321 -0.2652613292 -0.0346516290 + 2 C -0.0452163235 0.5690495420 -0.0699923439 + 3 N -1.2935582377 -0.1741944470 0.0812019958 + 4 H 2.0789024181 0.3029521791 0.3659409893 + 5 H 1.5064083405 -0.6590738760 -1.0144170864 + 6 H 1.1030393980 -1.1153967599 0.6362280445 + 7 H -0.0984321942 1.1387280111 -0.9972302651 + 8 H -0.0177755775 1.3039305502 0.7357202976 + 9 H -1.3854653971 -0.8635545427 -0.6555020076 + 10 H -1.2834328056 -0.6887817947 0.9530597453 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8551861468 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532282 + N ( 3) 2.537368 1.460695 + H ( 4) 1.089904 2.184657 3.417929 + H ( 5) 1.089153 2.192661 3.045538 1.777254 + H ( 6) 1.091530 2.157452 2.633932 1.742721 1.759422 + H ( 7) 2.165151 1.089558 2.077284 2.701397 2.409959 3.031963 + H ( 8) 2.153287 1.090860 2.059337 2.352606 3.039655 2.668196 + H ( 9) 2.762969 2.047302 1.013113 3.795514 2.921227 2.815075 + H ( 10) 2.742311 2.040087 1.012442 3.554370 3.413951 2.444920 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742675 + H ( 9) 2.404656 2.916173 + H ( 10) 2.923636 2.370660 1.621242 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.12E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0766644390 3.48E-02 + 2 -134.9336730711 1.34E-02 + 3 -135.0986205183 3.98E-03 + 4 -135.1207161971 2.86E-03 + 5 -135.1500071087 2.88E-04 + 6 -135.1503083603 5.87E-05 + 7 -135.1503232797 8.51E-06 + 8 -135.1503236234 3.05E-06 + 9 -135.1503236591 8.94E-07 + 10 -135.1503236631 1.10E-07 + 11 -135.1503236632 2.70E-08 + 12 -135.1503236630 6.10E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.00 s wall 25.88 s + SCF energy in the final basis set = -135.1503236630 + Total energy in the final basis set = -135.1503236630 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.259 0.295 0.315 0.338 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.543 0.586 + 0.600 0.611 0.621 0.657 0.770 0.783 0.842 0.886 + 0.903 0.921 0.985 1.009 1.016 1.039 1.093 1.096 + 1.117 1.149 1.178 1.217 1.240 1.247 1.252 1.275 + 1.306 1.331 1.338 1.375 1.393 1.421 1.463 1.496 + 1.562 1.570 1.598 1.626 1.689 1.740 1.833 1.858 + 2.218 2.245 2.316 2.361 2.401 2.452 2.495 2.545 + 2.600 2.649 2.673 2.683 2.797 2.829 2.847 2.862 + 2.873 2.925 2.954 2.978 3.006 3.016 3.027 3.065 + 3.093 3.125 3.149 3.201 3.226 3.259 3.283 3.313 + 3.338 3.348 3.356 3.395 3.424 3.438 3.475 3.495 + 3.500 3.534 3.563 3.587 3.650 3.656 3.676 3.721 + 3.729 3.781 3.792 3.826 3.853 3.889 3.902 3.936 + 3.938 3.970 4.000 4.043 4.070 4.081 4.104 4.118 + 4.154 4.165 4.206 4.241 4.281 4.308 4.326 4.348 + 4.396 4.452 4.469 4.667 4.699 4.725 4.781 4.821 + 4.849 4.900 4.908 4.921 4.954 5.037 5.088 5.125 + 5.135 5.223 5.278 5.296 5.324 5.368 5.393 5.419 + 5.513 5.553 5.676 5.750 5.754 5.796 5.824 5.883 + 6.044 6.081 6.130 6.729 11.859 12.760 13.400 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.259 0.295 0.315 0.338 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.543 0.586 + 0.600 0.611 0.621 0.657 0.770 0.783 0.842 0.886 + 0.903 0.921 0.985 1.009 1.016 1.039 1.093 1.096 + 1.117 1.149 1.178 1.217 1.240 1.247 1.252 1.275 + 1.306 1.331 1.338 1.375 1.393 1.421 1.463 1.496 + 1.562 1.570 1.598 1.626 1.689 1.740 1.833 1.858 + 2.218 2.245 2.316 2.361 2.401 2.452 2.495 2.545 + 2.600 2.649 2.673 2.683 2.797 2.829 2.847 2.862 + 2.873 2.925 2.954 2.978 3.006 3.016 3.027 3.065 + 3.093 3.125 3.149 3.201 3.226 3.259 3.283 3.313 + 3.338 3.348 3.356 3.395 3.424 3.438 3.475 3.495 + 3.500 3.534 3.563 3.587 3.650 3.656 3.676 3.721 + 3.729 3.781 3.792 3.826 3.853 3.889 3.902 3.936 + 3.938 3.970 4.000 4.043 4.070 4.081 4.104 4.118 + 4.154 4.165 4.206 4.241 4.281 4.308 4.326 4.348 + 4.396 4.452 4.469 4.667 4.699 4.725 4.781 4.821 + 4.849 4.900 4.908 4.921 4.954 5.037 5.088 5.125 + 5.135 5.223 5.278 5.296 5.324 5.368 5.393 5.419 + 5.513 5.553 5.676 5.750 5.754 5.796 5.824 5.883 + 6.044 6.081 6.130 6.729 11.859 12.760 13.400 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326137 0.000000 + 2 C -0.117615 0.000000 + 3 N -0.421412 0.000000 + 4 H 0.099560 0.000000 + 5 H 0.107665 0.000000 + 6 H 0.093810 0.000000 + 7 H 0.111880 0.000000 + 8 H 0.111928 0.000000 + 9 H 0.169562 0.000000 + 10 H 0.170759 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9677 Y -0.8303 Z 0.0430 + Tot 1.2758 + Quadrupole Moments (Debye-Ang) + XX -24.3576 XY 2.2126 YY -20.1666 + XZ 0.0880 YZ -0.0060 ZZ -19.1811 + Octopole Moments (Debye-Ang^2) + XXX 4.0798 XXY -3.1342 XYY -2.3079 + YYY -1.2248 XXZ 0.0858 XYZ 0.3439 + YYZ 0.2944 XZZ -2.6631 YZZ -1.2547 + ZZZ 0.3275 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.2726 XXXY 9.8072 XXYY -39.0651 + XYYY 4.0416 YYYY -62.5791 XXXZ 4.6576 + XXYZ 1.2193 XYYZ 1.5069 YYYZ 1.1916 + XXZZ -34.4358 XYZZ 2.1167 YYZZ -14.8791 + XZZZ 1.4127 YZZZ 0.7675 ZZZZ -38.3849 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014150 -0.0005504 0.0001903 -0.0010871 0.0000299 0.0000040 + 2 0.0019790 -0.0009643 0.0003949 -0.0014439 0.0000461 0.0000325 + 3 -0.0039854 -0.0039690 0.0035096 0.0043868 -0.0000245 -0.0000038 + 7 8 9 10 + 1 0.0000629 -0.0000894 0.0000762 -0.0000514 + 2 0.0000482 -0.0000649 -0.0000713 0.0000436 + 3 0.0000161 0.0000354 0.0000134 0.0000214 + Max gradient component = 4.387E-03 + RMS gradient = 1.569E-03 + Gradient time: CPU 6.05 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2395272321 -0.2652613292 -0.0346516290 + 2 C -0.0452163235 0.5690495420 -0.0699923439 + 3 N -1.2935582377 -0.1741944470 0.0812019958 + 4 H 2.0789024181 0.3029521791 0.3659409893 + 5 H 1.5064083405 -0.6590738760 -1.0144170864 + 6 H 1.1030393980 -1.1153967599 0.6362280445 + 7 H -0.0984321942 1.1387280111 -0.9972302651 + 8 H -0.0177755775 1.3039305502 0.7357202976 + 9 H -1.3854653971 -0.8635545427 -0.6555020076 + 10 H -1.2834328056 -0.6887817947 0.9530597453 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150323663 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -150.000 -150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.007188 0.015207 0.071962 0.074986 0.082034 0.084604 + 0.114656 0.157465 0.159924 0.160037 0.160215 0.175127 + 0.210171 0.245078 0.298146 0.346924 0.347732 0.348002 + 0.348763 0.358056 0.373647 0.454763 0.458464 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000212 + Step Taken. Stepsize is 0.016421 + + Maximum Tolerance Cnvgd? + Gradient 0.000153 0.000300 YES + Displacement 0.010966 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.014583 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2394865029 -0.2653151028 -0.0341619277 + 2 C -0.0451472392 0.5691923997 -0.0699785638 + 3 N -1.2935520686 -0.1739764112 0.0824308702 + 4 H 2.0789449270 0.3034034759 0.3656062736 + 5 H 1.5059074153 -0.6600614897 -1.0136542457 + 6 H 1.1033220694 -1.1143663839 0.6380748333 + 7 H -0.0983194344 1.1375438771 -0.9979633157 + 8 H -0.0178908028 1.3046855245 0.7351639898 + 9 H -1.3883175212 -0.8600460019 -0.6569801523 + 10 H -1.2804369953 -0.6926623547 0.9518199788 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8543451156 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532309 + N ( 3) 2.537365 1.460836 + H ( 4) 1.089929 2.184524 3.417867 + H ( 5) 1.089133 2.192569 3.045432 1.777357 + H ( 6) 1.091481 2.157473 2.634023 1.742455 1.759738 + H ( 7) 2.164867 1.089498 2.077479 2.701035 2.409393 3.031776 + H ( 8) 2.153546 1.090847 2.059081 2.352841 3.039828 2.668025 + H ( 9) 2.765314 2.047291 1.013114 3.797526 2.922969 2.819595 + H ( 10) 2.739489 2.040169 1.012445 3.552639 3.409966 2.441020 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743025 + H ( 9) 2.402234 2.915853 + H ( 10) 2.923818 2.372838 1.621078 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.13E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0765443372 3.48E-02 + 2 -134.9336730035 1.34E-02 + 3 -135.0986275035 3.98E-03 + 4 -135.1207192164 2.86E-03 + 5 -135.1500082313 2.88E-04 + 6 -135.1503098840 5.86E-05 + 7 -135.1503247995 8.51E-06 + 8 -135.1503251429 3.05E-06 + 9 -135.1503251786 8.94E-07 + 10 -135.1503251826 1.09E-07 + 11 -135.1503251827 2.68E-08 + 12 -135.1503251826 5.97E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.12 s wall 25.44 s + SCF energy in the final basis set = -135.1503251826 + Total energy in the final basis set = -135.1503251826 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.163 0.183 0.223 + 0.259 0.295 0.315 0.338 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.544 0.586 + 0.600 0.611 0.621 0.657 0.770 0.782 0.842 0.886 + 0.903 0.921 0.985 1.009 1.016 1.039 1.093 1.097 + 1.117 1.149 1.178 1.217 1.240 1.247 1.253 1.275 + 1.306 1.331 1.338 1.375 1.394 1.421 1.463 1.496 + 1.562 1.570 1.598 1.626 1.689 1.740 1.832 1.858 + 2.218 2.245 2.316 2.361 2.401 2.452 2.495 2.545 + 2.600 2.648 2.673 2.684 2.797 2.828 2.847 2.862 + 2.874 2.925 2.954 2.978 3.006 3.016 3.027 3.064 + 3.092 3.125 3.149 3.201 3.225 3.260 3.283 3.313 + 3.337 3.348 3.356 3.395 3.424 3.438 3.475 3.495 + 3.499 3.534 3.563 3.588 3.650 3.656 3.676 3.720 + 3.729 3.782 3.792 3.826 3.853 3.889 3.902 3.936 + 3.938 3.970 4.000 4.043 4.070 4.081 4.104 4.118 + 4.154 4.166 4.206 4.241 4.282 4.307 4.326 4.347 + 4.396 4.452 4.469 4.668 4.699 4.725 4.781 4.821 + 4.849 4.900 4.908 4.921 4.955 5.037 5.088 5.125 + 5.134 5.223 5.278 5.296 5.324 5.368 5.393 5.419 + 5.513 5.553 5.676 5.750 5.754 5.796 5.824 5.883 + 6.044 6.081 6.130 6.729 11.859 12.761 13.398 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.163 0.183 0.223 + 0.259 0.295 0.315 0.338 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.544 0.586 + 0.600 0.611 0.621 0.657 0.770 0.782 0.842 0.886 + 0.903 0.921 0.985 1.009 1.016 1.039 1.093 1.097 + 1.117 1.149 1.178 1.217 1.240 1.247 1.253 1.275 + 1.306 1.331 1.338 1.375 1.394 1.421 1.463 1.496 + 1.562 1.570 1.598 1.626 1.689 1.740 1.832 1.858 + 2.218 2.245 2.316 2.361 2.401 2.452 2.495 2.545 + 2.600 2.648 2.673 2.684 2.797 2.828 2.847 2.862 + 2.874 2.925 2.954 2.978 3.006 3.016 3.027 3.064 + 3.092 3.125 3.149 3.201 3.225 3.260 3.283 3.313 + 3.337 3.348 3.356 3.395 3.424 3.438 3.475 3.495 + 3.499 3.534 3.563 3.588 3.650 3.656 3.676 3.720 + 3.729 3.782 3.792 3.826 3.853 3.889 3.902 3.936 + 3.938 3.970 4.000 4.043 4.070 4.081 4.104 4.118 + 4.154 4.166 4.206 4.241 4.282 4.307 4.326 4.347 + 4.396 4.452 4.469 4.668 4.699 4.725 4.781 4.821 + 4.849 4.900 4.908 4.921 4.955 5.037 5.088 5.125 + 5.134 5.223 5.278 5.296 5.324 5.368 5.393 5.419 + 5.513 5.553 5.676 5.750 5.754 5.796 5.824 5.883 + 6.044 6.081 6.130 6.729 11.859 12.761 13.398 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325969 0.000000 + 2 C -0.117734 0.000000 + 3 N -0.421331 0.000000 + 4 H 0.099566 0.000000 + 5 H 0.107603 0.000000 + 6 H 0.093757 0.000000 + 7 H 0.111932 0.000000 + 8 H 0.111986 0.000000 + 9 H 0.169546 0.000000 + 10 H 0.170644 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9683 Y -0.8311 Z 0.0346 + Tot 1.2765 + Quadrupole Moments (Debye-Ang) + XX -24.3576 XY 2.2140 YY -20.1689 + XZ 0.1094 YZ -0.0141 ZZ -19.1806 + Octopole Moments (Debye-Ang^2) + XXX 4.0747 XXY -3.1392 XYY -2.3063 + YYY -1.2255 XXZ 0.0311 XYZ 0.3472 + YYZ 0.2969 XZZ -2.6575 YZZ -1.2603 + ZZZ 0.2892 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.2601 XXXY 9.8179 XXYY -39.0638 + XYYY 4.0405 YYYY -62.5855 XXXZ 4.7405 + XXYZ 1.2230 XYYZ 1.4939 YYYZ 1.1915 + XXZZ -34.4464 XYZZ 2.1185 YYZZ -14.8730 + XZZZ 1.4340 YZZZ 0.7743 ZZZZ -38.3955 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014027 -0.0004931 0.0001476 -0.0010907 0.0000188 0.0000204 + 2 0.0018604 -0.0008361 0.0004121 -0.0014342 0.0000794 0.0000837 + 3 -0.0040285 -0.0040474 0.0036150 0.0044151 -0.0000442 0.0000247 + 7 8 9 10 + 1 0.0001193 -0.0001656 0.0000671 -0.0000264 + 2 -0.0000045 -0.0001041 -0.0000529 -0.0000038 + 3 -0.0000002 0.0000555 0.0000022 0.0000077 + Max gradient component = 4.415E-03 + RMS gradient = 1.582E-03 + Gradient time: CPU 6.11 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2394865029 -0.2653151028 -0.0341619277 + 2 C -0.0451472392 0.5691923997 -0.0699785638 + 3 N -1.2935520686 -0.1739764112 0.0824308702 + 4 H 2.0789449270 0.3034034759 0.3656062736 + 5 H 1.5059074153 -0.6600614897 -1.0136542457 + 6 H 1.1033220694 -1.1143663839 0.6380748333 + 7 H -0.0983194344 1.1375438771 -0.9979633157 + 8 H -0.0178908028 1.3046855245 0.7351639898 + 9 H -1.3883175212 -0.8600460019 -0.6569801523 + 10 H -1.2804369953 -0.6926623547 0.9518199788 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150325183 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -150.000 -150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003954 0.015410 0.072089 0.074943 0.082308 0.086718 + 0.114658 0.157068 0.159942 0.160053 0.160219 0.175501 + 0.209916 0.242143 0.298025 0.347013 0.347854 0.348030 + 0.349241 0.356935 0.373472 0.454768 0.458366 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000169 + Step Taken. Stepsize is 0.017606 + + Maximum Tolerance Cnvgd? + Gradient 0.000224 0.000300 YES + Displacement 0.011116 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.016083 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2395363008 -0.2652286653 -0.0335530164 + 2 C -0.0451341553 0.5692107281 -0.0698741681 + 3 N -1.2935435173 -0.1738026352 0.0837441474 + 4 H 2.0790693322 0.3039960934 0.3653346651 + 5 H 1.5057656946 -0.6612759141 -1.0125326747 + 6 H 1.1036205526 -1.1133987281 0.6398670081 + 7 H -0.0990667096 1.1362180421 -0.9986052833 + 8 H -0.0172342746 1.3057571893 0.7343164249 + 9 H -1.3915079885 -0.8561135119 -0.6587216502 + 10 H -1.2775083818 -0.6969650654 0.9503822878 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8534493566 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532314 + N ( 3) 2.537442 1.460888 + H ( 4) 1.089928 2.184488 3.417909 + H ( 5) 1.089097 2.192714 3.045585 1.777342 + H ( 6) 1.091494 2.157439 2.634105 1.742377 1.759705 + H ( 7) 2.165003 1.089471 2.077116 2.701333 2.409702 3.031802 + H ( 8) 2.153391 1.090872 2.059443 2.352480 3.039775 2.667874 + H ( 9) 2.768099 2.047196 1.013114 3.799928 2.925293 2.824570 + H ( 10) 2.736794 2.040311 1.012432 3.551171 3.406013 2.437132 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743117 + H ( 9) 2.399023 2.915968 + H ( 10) 2.923669 2.376104 1.620969 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.14E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0765016750 3.48E-02 + 2 -134.9336712309 1.34E-02 + 3 -135.0986300614 3.98E-03 + 4 -135.1207214289 2.86E-03 + 5 -135.1500092417 2.88E-04 + 6 -135.1503110331 5.86E-05 + 7 -135.1503259491 8.51E-06 + 8 -135.1503262923 3.05E-06 + 9 -135.1503263280 8.94E-07 + 10 -135.1503263320 1.09E-07 + 11 -135.1503263321 2.65E-08 + 12 -135.1503263320 5.83E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.21 s wall 26.19 s + SCF energy in the final basis set = -135.1503263320 + Total energy in the final basis set = -135.1503263320 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.473 -0.419 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.163 0.183 0.222 + 0.259 0.295 0.315 0.338 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.544 0.586 + 0.600 0.611 0.621 0.657 0.770 0.782 0.842 0.885 + 0.903 0.921 0.984 1.009 1.016 1.040 1.093 1.097 + 1.117 1.149 1.178 1.217 1.240 1.247 1.253 1.275 + 1.306 1.331 1.337 1.376 1.394 1.422 1.463 1.496 + 1.562 1.570 1.598 1.626 1.689 1.740 1.832 1.858 + 2.218 2.245 2.315 2.362 2.401 2.452 2.495 2.545 + 2.600 2.648 2.673 2.684 2.797 2.828 2.847 2.861 + 2.874 2.925 2.955 2.978 3.005 3.015 3.027 3.064 + 3.092 3.126 3.149 3.201 3.225 3.260 3.284 3.313 + 3.337 3.348 3.356 3.395 3.424 3.438 3.475 3.495 + 3.499 3.534 3.564 3.588 3.649 3.656 3.676 3.720 + 3.728 3.783 3.792 3.826 3.853 3.889 3.902 3.935 + 3.938 3.971 4.000 4.043 4.070 4.081 4.103 4.118 + 4.154 4.166 4.205 4.241 4.283 4.307 4.326 4.347 + 4.396 4.453 4.469 4.668 4.699 4.725 4.781 4.821 + 4.849 4.900 4.908 4.921 4.955 5.037 5.088 5.125 + 5.134 5.223 5.278 5.296 5.324 5.368 5.393 5.419 + 5.514 5.553 5.676 5.750 5.754 5.796 5.823 5.883 + 6.045 6.080 6.130 6.729 11.858 12.762 13.396 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.473 -0.419 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.163 0.183 0.222 + 0.259 0.295 0.315 0.338 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.544 0.586 + 0.600 0.611 0.621 0.657 0.770 0.782 0.842 0.885 + 0.903 0.921 0.984 1.009 1.016 1.040 1.093 1.097 + 1.117 1.149 1.178 1.217 1.240 1.247 1.253 1.275 + 1.306 1.331 1.337 1.376 1.394 1.422 1.463 1.496 + 1.562 1.570 1.598 1.626 1.689 1.740 1.832 1.858 + 2.218 2.245 2.315 2.362 2.401 2.452 2.495 2.545 + 2.600 2.648 2.673 2.684 2.797 2.828 2.847 2.861 + 2.874 2.925 2.955 2.978 3.005 3.015 3.027 3.064 + 3.092 3.126 3.149 3.201 3.225 3.260 3.284 3.313 + 3.337 3.348 3.356 3.395 3.424 3.438 3.475 3.495 + 3.499 3.534 3.564 3.588 3.649 3.656 3.676 3.720 + 3.728 3.783 3.792 3.826 3.853 3.889 3.902 3.935 + 3.938 3.971 4.000 4.043 4.070 4.081 4.103 4.118 + 4.154 4.166 4.205 4.241 4.283 4.307 4.326 4.347 + 4.396 4.453 4.469 4.668 4.699 4.725 4.781 4.821 + 4.849 4.900 4.908 4.921 4.955 5.037 5.088 5.125 + 5.134 5.223 5.278 5.296 5.324 5.368 5.393 5.419 + 5.514 5.553 5.676 5.750 5.754 5.796 5.823 5.883 + 6.045 6.080 6.130 6.729 11.858 12.762 13.396 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325808 0.000000 + 2 C -0.117834 0.000000 + 3 N -0.421251 0.000000 + 4 H 0.099579 0.000000 + 5 H 0.107545 0.000000 + 6 H 0.093677 0.000000 + 7 H 0.111990 0.000000 + 8 H 0.112009 0.000000 + 9 H 0.169579 0.000000 + 10 H 0.170514 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9680 Y -0.8322 Z 0.0254 + Tot 1.2767 + Quadrupole Moments (Debye-Ang) + XX -24.3545 XY 2.2158 YY -20.1704 + XZ 0.1338 YZ -0.0222 ZZ -19.1821 + Octopole Moments (Debye-Ang^2) + XXX 4.0656 XXY -3.1454 XYY -2.3038 + YYY -1.2255 XXZ -0.0294 XYZ 0.3532 + YYZ 0.2987 XZZ -2.6546 YZZ -1.2669 + ZZZ 0.2458 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.2474 XXXY 9.8288 XXYY -39.0628 + XYYY 4.0367 YYYY -62.5870 XXXZ 4.8228 + XXYZ 1.2278 XYYZ 1.4796 YYYZ 1.1915 + XXZZ -34.4595 XYZZ 2.1207 YYZZ -14.8666 + XZZZ 1.4542 YZZZ 0.7817 ZZZZ -38.4064 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014039 -0.0004719 0.0001219 -0.0010884 0.0000207 0.0000238 + 2 0.0018572 -0.0008146 0.0004275 -0.0014297 0.0000824 0.0000832 + 3 -0.0040372 -0.0040515 0.0036450 0.0044184 -0.0000259 0.0000366 + 7 8 9 10 + 1 0.0000886 -0.0001460 0.0000501 -0.0000027 + 2 -0.0000371 -0.0000968 -0.0000344 -0.0000377 + 3 -0.0000066 0.0000532 -0.0000156 -0.0000165 + Max gradient component = 4.418E-03 + RMS gradient = 1.584E-03 + Gradient time: CPU 6.06 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2395363008 -0.2652286653 -0.0335530164 + 2 C -0.0451341553 0.5692107281 -0.0698741681 + 3 N -1.2935435173 -0.1738026352 0.0837441474 + 4 H 2.0790693322 0.3039960934 0.3653346651 + 5 H 1.5057656946 -0.6612759141 -1.0125326747 + 6 H 1.1036205526 -1.1133987281 0.6398670081 + 7 H -0.0990667096 1.1362180421 -0.9986052833 + 8 H -0.0172342746 1.3057571893 0.7343164249 + 9 H -1.3915079885 -0.8561135119 -0.6587216502 + 10 H -1.2775083818 -0.6969650654 0.9503822878 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150326332 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -150.000 -150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003368 0.015528 0.072106 0.074793 0.082062 0.084617 + 0.114672 0.153155 0.159956 0.160065 0.160253 0.162875 + 0.194836 0.226502 0.297912 0.346640 0.347553 0.347932 + 0.348578 0.352158 0.374081 0.454763 0.457590 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.009351 + + Maximum Tolerance Cnvgd? + Gradient 0.000159 0.000300 YES + Displacement 0.005765 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.008730 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2396377642 -0.2650640371 -0.0331715344 + 2 C -0.0451694230 0.5691098673 -0.0697474943 + 3 N -1.2935079102 -0.1737908151 0.0844164426 + 4 H 2.0792108016 0.3043714388 0.3652641450 + 5 H 1.5059218457 -0.6619781868 -1.0117659374 + 6 H 1.1037799500 -1.1130329960 0.6406001430 + 7 H -0.0999385385 1.1355248047 -0.9988155291 + 8 H -0.0164269740 1.3065374579 0.7336681070 + 9 H -1.3932512964 -0.8540274433 -0.6597103756 + 10 H -1.2762593661 -0.6992525575 0.9496197737 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8531702340 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532290 + N ( 3) 2.537515 1.460827 + H ( 4) 1.089904 2.184562 3.418003 + H ( 5) 1.089080 2.192911 3.045776 1.777274 + H ( 6) 1.091548 2.157379 2.634104 1.742501 1.759398 + H ( 7) 2.165313 1.089492 2.076609 2.701892 2.410388 3.031936 + H ( 8) 2.153061 1.090918 2.060057 2.351969 3.039595 2.667929 + H ( 9) 2.769753 2.047120 1.013112 3.801375 2.926778 2.827199 + H ( 10) 2.735715 2.040450 1.012415 3.550762 3.404256 2.435425 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742905 + H ( 9) 2.397075 2.916366 + H ( 10) 2.923446 2.378446 1.620983 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.14E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0765532420 3.48E-02 + 2 -134.9336695348 1.34E-02 + 3 -135.0986265276 3.98E-03 + 4 -135.1207211553 2.86E-03 + 5 -135.1500098775 2.88E-04 + 6 -135.1503114818 5.87E-05 + 7 -135.1503264023 8.50E-06 + 8 -135.1503267455 3.05E-06 + 9 -135.1503267811 8.94E-07 + 10 -135.1503267852 1.09E-07 + 11 -135.1503267852 2.64E-08 + 12 -135.1503267851 5.77E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 26.16 s + SCF energy in the final basis set = -135.1503267851 + Total energy in the final basis set = -135.1503267851 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.163 0.183 0.222 + 0.259 0.295 0.315 0.338 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.544 0.586 + 0.600 0.611 0.621 0.657 0.771 0.782 0.842 0.885 + 0.903 0.920 0.984 1.009 1.016 1.040 1.092 1.097 + 1.117 1.149 1.177 1.217 1.240 1.247 1.253 1.274 + 1.306 1.331 1.337 1.376 1.394 1.422 1.463 1.496 + 1.562 1.570 1.598 1.627 1.689 1.740 1.832 1.859 + 2.218 2.245 2.315 2.362 2.401 2.452 2.495 2.545 + 2.600 2.648 2.673 2.684 2.797 2.828 2.847 2.861 + 2.874 2.925 2.955 2.978 3.005 3.015 3.027 3.064 + 3.092 3.126 3.149 3.201 3.225 3.260 3.284 3.314 + 3.337 3.348 3.356 3.395 3.424 3.439 3.475 3.495 + 3.499 3.534 3.564 3.588 3.649 3.656 3.675 3.719 + 3.728 3.784 3.791 3.826 3.853 3.889 3.902 3.935 + 3.938 3.971 4.000 4.043 4.070 4.081 4.104 4.117 + 4.154 4.166 4.205 4.240 4.283 4.306 4.326 4.347 + 4.396 4.453 4.469 4.668 4.699 4.725 4.781 4.821 + 4.850 4.899 4.908 4.921 4.955 5.037 5.088 5.124 + 5.134 5.223 5.278 5.296 5.324 5.368 5.393 5.419 + 5.514 5.553 5.676 5.750 5.754 5.796 5.823 5.883 + 6.045 6.081 6.130 6.729 11.856 12.763 13.395 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.163 0.183 0.222 + 0.259 0.295 0.315 0.338 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.544 0.586 + 0.600 0.611 0.621 0.657 0.771 0.782 0.842 0.885 + 0.903 0.920 0.984 1.009 1.016 1.040 1.092 1.097 + 1.117 1.149 1.177 1.217 1.240 1.247 1.253 1.274 + 1.306 1.331 1.337 1.376 1.394 1.422 1.463 1.496 + 1.562 1.570 1.598 1.627 1.689 1.740 1.832 1.859 + 2.218 2.245 2.315 2.362 2.401 2.452 2.495 2.545 + 2.600 2.648 2.673 2.684 2.797 2.828 2.847 2.861 + 2.874 2.925 2.955 2.978 3.005 3.015 3.027 3.064 + 3.092 3.126 3.149 3.201 3.225 3.260 3.284 3.314 + 3.337 3.348 3.356 3.395 3.424 3.439 3.475 3.495 + 3.499 3.534 3.564 3.588 3.649 3.656 3.675 3.719 + 3.728 3.784 3.791 3.826 3.853 3.889 3.902 3.935 + 3.938 3.971 4.000 4.043 4.070 4.081 4.104 4.117 + 4.154 4.166 4.205 4.240 4.283 4.306 4.326 4.347 + 4.396 4.453 4.469 4.668 4.699 4.725 4.781 4.821 + 4.850 4.899 4.908 4.921 4.955 5.037 5.088 5.124 + 5.134 5.223 5.278 5.296 5.324 5.368 5.393 5.419 + 5.514 5.553 5.676 5.750 5.754 5.796 5.823 5.883 + 6.045 6.081 6.130 6.729 11.856 12.763 13.395 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325734 0.000000 + 2 C -0.117859 0.000000 + 3 N -0.421230 0.000000 + 4 H 0.099596 0.000000 + 5 H 0.107514 0.000000 + 6 H 0.093615 0.000000 + 7 H 0.112016 0.000000 + 8 H 0.111993 0.000000 + 9 H 0.169637 0.000000 + 10 H 0.170454 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9670 Y -0.8327 Z 0.0206 + Tot 1.2763 + Quadrupole Moments (Debye-Ang) + XX -24.3504 XY 2.2171 YY -20.1703 + XZ 0.1469 YZ -0.0260 ZZ -19.1845 + Octopole Moments (Debye-Ang^2) + XXX 4.0564 XXY -3.1491 XYY -2.3024 + YYY -1.2241 XXZ -0.0611 XYZ 0.3577 + YYZ 0.2988 XZZ -2.6557 YZZ -1.2706 + ZZZ 0.2218 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.2377 XXXY 9.8335 XXYY -39.0621 + XYYY 4.0318 YYYY -62.5838 XXXZ 4.8609 + XXYZ 1.2307 XYYZ 1.4720 YYYZ 1.1917 + XXZZ -34.4669 XYZZ 2.1220 YYZZ -14.8636 + XZZZ 1.4627 YZZZ 0.7856 ZZZZ -38.4116 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014161 -0.0004967 0.0001347 -0.0010840 0.0000279 0.0000138 + 2 0.0019571 -0.0009013 0.0004315 -0.0014328 0.0000562 0.0000411 + 3 -0.0040094 -0.0039973 0.0036079 0.0044006 0.0000058 0.0000254 + 7 8 9 10 + 1 0.0000240 -0.0000703 0.0000326 0.0000020 + 2 -0.0000271 -0.0000507 -0.0000272 -0.0000467 + 3 -0.0000024 0.0000307 -0.0000306 -0.0000308 + Max gradient component = 4.401E-03 + RMS gradient = 1.579E-03 + Gradient time: CPU 5.91 s wall 6.71 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2396377642 -0.2650640371 -0.0331715344 + 2 C -0.0451694230 0.5691098673 -0.0697474943 + 3 N -1.2935079102 -0.1737908151 0.0844164426 + 4 H 2.0792108016 0.3043714388 0.3652641450 + 5 H 1.5059218457 -0.6619781868 -1.0117659374 + 6 H 1.1037799500 -1.1130329960 0.6406001430 + 7 H -0.0999385385 1.1355248047 -0.9988155291 + 8 H -0.0164269740 1.3065374579 0.7336681070 + 9 H -1.3932512964 -0.8540274433 -0.6597103756 + 10 H -1.2762593661 -0.6992525575 0.9496197737 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150326785 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -150.000 -150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003747 0.015408 0.064699 0.073684 0.075454 0.082696 + 0.114661 0.143020 0.158776 0.160004 0.160089 0.160325 + 0.190278 0.224393 0.297923 0.344515 0.347173 0.347918 + 0.348314 0.351710 0.374108 0.454775 0.457354 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001492 + + Maximum Tolerance Cnvgd? + Gradient 0.000060 0.000300 YES + Displacement 0.000810 0.001200 YES + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532290 + N ( 3) 2.537515 1.460827 + H ( 4) 1.089904 2.184562 3.418003 + H ( 5) 1.089080 2.192911 3.045776 1.777274 + H ( 6) 1.091548 2.157379 2.634104 1.742501 1.759398 + H ( 7) 2.165313 1.089492 2.076609 2.701892 2.410388 3.031936 + H ( 8) 2.153061 1.090918 2.060057 2.351969 3.039595 2.667929 + H ( 9) 2.769753 2.047120 1.013112 3.801375 2.926778 2.827199 + H ( 10) 2.735715 2.040450 1.012415 3.550762 3.404256 2.435425 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742905 + H ( 9) 2.397075 2.916366 + H ( 10) 2.923446 2.378446 1.620983 + + Final energy is -135.150326785095 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2396377642 -0.2650640371 -0.0331715344 + 2 C -0.0451694230 0.5691098673 -0.0697474943 + 3 N -1.2935079102 -0.1737908151 0.0844164426 + 4 H 2.0792108016 0.3043714388 0.3652641450 + 5 H 1.5059218457 -0.6619781868 -1.0117659374 + 6 H 1.1037799500 -1.1130329960 0.6406001430 + 7 H -0.0999385385 1.1355248047 -0.9988155291 + 8 H -0.0164269740 1.3065374579 0.7336681070 + 9 H -1.3932512964 -0.8540274433 -0.6597103756 + 10 H -1.2762593661 -0.6992525575 0.9496197737 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089492 +H 1 1.090918 2 106.135656 +N 1 1.460827 2 108.145010 3 -114.262863 0 +H 4 1.012415 1 109.850896 2 179.096582 0 +H 4 1.013112 1 110.369607 2 -63.992890 0 +C 1 1.532290 2 110.214293 3 118.082976 0 +H 7 1.089080 1 112.455752 2 36.576017 0 +H 7 1.089904 1 111.728034 2 -86.772785 0 +H 7 1.091548 1 109.468443 2 156.090488 0 +$end + +PES scan, value: -150.0000 energy: -135.1503267851 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532290 + N ( 3) 2.537515 1.460827 + H ( 4) 1.089904 2.184562 3.418003 + H ( 5) 1.089080 2.192911 3.045776 1.777274 + H ( 6) 1.091548 2.157379 2.634104 1.742501 1.759398 + H ( 7) 2.165313 1.089492 2.076609 2.701892 2.410388 3.031936 + H ( 8) 2.153061 1.090918 2.060057 2.351969 3.039595 2.667929 + H ( 9) 2.769753 2.047120 1.013112 3.801375 2.926778 2.827199 + H ( 10) 2.735715 2.040450 1.012415 3.550762 3.404256 2.435425 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742905 + H ( 9) 2.397075 2.916366 + H ( 10) 2.923446 2.378446 1.620983 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0765532396 3.48E-02 + 2 -134.9336695324 1.34E-02 + 3 -135.0986265252 3.98E-03 + 4 -135.1207211529 2.86E-03 + 5 -135.1500098751 2.88E-04 + 6 -135.1503114794 5.87E-05 + 7 -135.1503263998 8.50E-06 + 8 -135.1503267430 3.05E-06 + 9 -135.1503267787 8.94E-07 + 10 -135.1503267827 1.09E-07 + 11 -135.1503267828 2.64E-08 + 12 -135.1503267827 5.77E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 24.93 s + SCF energy in the final basis set = -135.1503267827 + Total energy in the final basis set = -135.1503267827 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.163 0.183 0.222 + 0.259 0.295 0.315 0.338 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.544 0.586 + 0.600 0.611 0.621 0.657 0.771 0.782 0.842 0.885 + 0.903 0.920 0.984 1.009 1.016 1.040 1.092 1.097 + 1.117 1.149 1.177 1.217 1.240 1.247 1.253 1.274 + 1.306 1.331 1.337 1.376 1.394 1.422 1.463 1.496 + 1.562 1.570 1.598 1.627 1.689 1.740 1.832 1.859 + 2.218 2.245 2.315 2.362 2.401 2.452 2.495 2.545 + 2.600 2.648 2.673 2.684 2.797 2.828 2.847 2.861 + 2.874 2.925 2.955 2.978 3.005 3.015 3.027 3.064 + 3.092 3.126 3.149 3.201 3.225 3.260 3.284 3.314 + 3.337 3.348 3.356 3.395 3.424 3.439 3.475 3.495 + 3.499 3.534 3.564 3.588 3.649 3.656 3.675 3.719 + 3.728 3.784 3.791 3.826 3.853 3.889 3.902 3.935 + 3.938 3.971 4.000 4.043 4.070 4.081 4.104 4.117 + 4.154 4.166 4.205 4.240 4.283 4.306 4.326 4.347 + 4.396 4.453 4.469 4.668 4.699 4.725 4.781 4.821 + 4.850 4.899 4.908 4.921 4.955 5.037 5.088 5.124 + 5.134 5.223 5.278 5.296 5.324 5.368 5.393 5.419 + 5.514 5.553 5.676 5.750 5.754 5.796 5.823 5.883 + 6.045 6.081 6.130 6.729 11.856 12.763 13.395 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.163 0.183 0.222 + 0.259 0.295 0.315 0.338 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.544 0.586 + 0.600 0.611 0.621 0.657 0.771 0.782 0.842 0.885 + 0.903 0.920 0.984 1.009 1.016 1.040 1.092 1.097 + 1.117 1.149 1.177 1.217 1.240 1.247 1.253 1.274 + 1.306 1.331 1.337 1.376 1.394 1.422 1.463 1.496 + 1.562 1.570 1.598 1.627 1.689 1.740 1.832 1.859 + 2.218 2.245 2.315 2.362 2.401 2.452 2.495 2.545 + 2.600 2.648 2.673 2.684 2.797 2.828 2.847 2.861 + 2.874 2.925 2.955 2.978 3.005 3.015 3.027 3.064 + 3.092 3.126 3.149 3.201 3.225 3.260 3.284 3.314 + 3.337 3.348 3.356 3.395 3.424 3.439 3.475 3.495 + 3.499 3.534 3.564 3.588 3.649 3.656 3.675 3.719 + 3.728 3.784 3.791 3.826 3.853 3.889 3.902 3.935 + 3.938 3.971 4.000 4.043 4.070 4.081 4.104 4.117 + 4.154 4.166 4.205 4.240 4.283 4.306 4.326 4.347 + 4.396 4.453 4.469 4.668 4.699 4.725 4.781 4.821 + 4.850 4.899 4.908 4.921 4.955 5.037 5.088 5.124 + 5.134 5.223 5.278 5.296 5.324 5.368 5.393 5.419 + 5.514 5.553 5.676 5.750 5.754 5.796 5.823 5.883 + 6.045 6.081 6.130 6.729 11.856 12.763 13.395 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325734 0.000000 + 2 C -0.117859 0.000000 + 3 N -0.421230 0.000000 + 4 H 0.099596 0.000000 + 5 H 0.107514 0.000000 + 6 H 0.093615 0.000000 + 7 H 0.112016 0.000000 + 8 H 0.111993 0.000000 + 9 H 0.169637 0.000000 + 10 H 0.170454 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9670 Y -0.8327 Z 0.0206 + Tot 1.2763 + Quadrupole Moments (Debye-Ang) + XX -24.3504 XY 2.2171 YY -20.1703 + XZ 0.1469 YZ -0.0260 ZZ -19.1845 + Octopole Moments (Debye-Ang^2) + XXX 4.0564 XXY -3.1491 XYY -2.3024 + YYY -1.2241 XXZ -0.0611 XYZ 0.3577 + YYZ 0.2988 XZZ -2.6557 YZZ -1.2706 + ZZZ 0.2218 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.2377 XXXY 9.8335 XXYY -39.0621 + XYYY 4.0318 YYYY -62.5838 XXXZ 4.8609 + XXYZ 1.2307 XYYZ 1.4720 YYYZ 1.1917 + XXZZ -34.4669 XYZZ 2.1220 YYZZ -14.8636 + XZZZ 1.4627 YZZZ 0.7856 ZZZZ -38.4116 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014161 -0.0004967 0.0001347 -0.0010840 0.0000279 0.0000138 + 2 0.0019571 -0.0009013 0.0004315 -0.0014328 0.0000562 0.0000411 + 3 -0.0040094 -0.0039973 0.0036079 0.0044006 0.0000058 0.0000254 + 7 8 9 10 + 1 0.0000240 -0.0000703 0.0000326 0.0000020 + 2 -0.0000271 -0.0000507 -0.0000272 -0.0000467 + 3 -0.0000024 0.0000307 -0.0000306 -0.0000308 + Max gradient component = 4.401E-03 + RMS gradient = 1.579E-03 + Gradient time: CPU 6.07 s wall 6.35 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2396377642 -0.2650640371 -0.0331715344 + 2 C -0.0451694230 0.5691098673 -0.0697474943 + 3 N -1.2935079102 -0.1737908151 0.0844164426 + 4 H 2.0792108016 0.3043714388 0.3652641450 + 5 H 1.5059218457 -0.6619781868 -1.0117659374 + 6 H 1.1037799500 -1.1130329960 0.6406001430 + 7 H -0.0999385385 1.1355248047 -0.9988155291 + 8 H -0.0164269740 1.3065374579 0.7336681070 + 9 H -1.3932512964 -0.8540274433 -0.6597103756 + 10 H -1.2762593661 -0.6992525575 0.9496197737 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150326783 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -150.000 -140.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053864 0.071731 0.075057 0.081236 + 0.083159 0.115009 0.136414 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220186 0.292129 0.346344 0.347068 + 0.348237 0.348714 0.349192 0.368609 0.454554 0.455705 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01728085 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01288981 + Step Taken. Stepsize is 0.171902 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171900 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.298113 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2431823250 -0.2563777666 -0.0640097847 + 2 C -0.0471603666 0.5688061480 -0.1084318624 + 3 N -1.2865950902 -0.1736304517 0.1071086848 + 4 H 2.0453316023 0.2755673077 0.4473177846 + 5 H 1.5547151497 -0.6528673713 -1.0293265799 + 6 H 1.0680762368 -1.1053140342 0.5994444591 + 7 H -0.0899406069 1.1597300174 -1.0227657666 + 8 H -0.0351820702 1.2836511793 0.7155802869 + 9 H -1.4154559956 -0.8643692628 -0.6227289712 + 10 H -1.2329743312 -0.6867982331 0.9781694898 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8967481218 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532281 + N ( 3) 2.536908 1.460777 + H ( 4) 1.089892 2.184804 3.379239 + H ( 5) 1.089079 2.215071 3.097450 1.811953 + H ( 6) 1.091571 2.132491 2.579710 1.698530 1.759097 + H ( 7) 2.168361 1.089508 2.118124 2.739028 2.447539 3.017117 + H ( 8) 2.147944 1.090937 2.014930 2.327388 3.053290 2.633974 + H ( 9) 2.783914 2.047126 1.013108 3.797566 3.005324 2.778434 + H ( 10) 2.720800 2.040441 1.012405 3.457635 3.435463 2.369266 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743617 + H ( 9) 2.452345 2.882745 + H ( 10) 2.952954 2.320847 1.621020 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000022 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2595 shell pairs + There are 17837 function pairs ( 22335 Cartesian) + Smallest overlap matrix eigenvalue = 7.44E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0790169649 3.48E-02 + 2 -134.9309804720 1.34E-02 + 3 -135.0957540288 3.97E-03 + 4 -135.1177882576 2.86E-03 + 5 -135.1470410252 2.87E-04 + 6 -135.1473396223 5.89E-05 + 7 -135.1473546949 8.57E-06 + 8 -135.1473550451 3.09E-06 + 9 -135.1473550819 8.99E-07 + 10 -135.1473550860 1.15E-07 + 11 -135.1473550861 2.96E-08 + 12 -135.1473550860 7.08E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.32 s wall 25.51 s + SCF energy in the final basis set = -135.1473550860 + Total energy in the final basis set = -135.1473550860 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.822 -0.695 -0.570 -0.502 + -0.485 -0.473 -0.414 -0.400 -0.304 + -- Virtual -- + 0.066 0.107 0.111 0.118 0.139 0.160 0.187 0.226 + 0.258 0.297 0.312 0.332 0.367 0.379 0.424 0.451 + 0.469 0.485 0.506 0.513 0.525 0.530 0.547 0.586 + 0.602 0.611 0.614 0.655 0.768 0.776 0.848 0.889 + 0.910 0.931 0.984 1.007 1.016 1.036 1.088 1.094 + 1.117 1.151 1.174 1.222 1.225 1.243 1.248 1.284 + 1.302 1.333 1.344 1.381 1.396 1.419 1.475 1.488 + 1.559 1.572 1.599 1.628 1.692 1.736 1.834 1.851 + 2.216 2.242 2.313 2.359 2.415 2.456 2.500 2.549 + 2.598 2.643 2.673 2.697 2.797 2.823 2.843 2.867 + 2.872 2.925 2.957 2.980 3.004 3.017 3.025 3.061 + 3.100 3.123 3.144 3.205 3.220 3.256 3.285 3.298 + 3.350 3.363 3.372 3.380 3.426 3.439 3.480 3.485 + 3.502 3.530 3.561 3.579 3.639 3.667 3.671 3.721 + 3.731 3.775 3.783 3.822 3.842 3.883 3.907 3.933 + 3.948 3.980 3.988 4.042 4.076 4.084 4.100 4.121 + 4.161 4.174 4.211 4.233 4.284 4.309 4.335 4.353 + 4.399 4.460 4.471 4.641 4.687 4.715 4.786 4.824 + 4.835 4.899 4.916 4.928 4.979 5.028 5.092 5.121 + 5.130 5.250 5.266 5.299 5.338 5.374 5.404 5.436 + 5.513 5.558 5.679 5.732 5.762 5.779 5.850 5.884 + 6.036 6.085 6.139 6.732 11.819 12.808 13.367 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.822 -0.695 -0.570 -0.502 + -0.485 -0.473 -0.414 -0.400 -0.304 + -- Virtual -- + 0.066 0.107 0.111 0.118 0.139 0.160 0.187 0.226 + 0.258 0.297 0.312 0.332 0.367 0.379 0.424 0.451 + 0.469 0.485 0.506 0.513 0.525 0.530 0.547 0.586 + 0.602 0.611 0.614 0.655 0.768 0.776 0.848 0.889 + 0.910 0.931 0.984 1.007 1.016 1.036 1.088 1.094 + 1.117 1.151 1.174 1.222 1.225 1.243 1.248 1.284 + 1.302 1.333 1.344 1.381 1.396 1.419 1.475 1.488 + 1.559 1.572 1.599 1.628 1.692 1.736 1.834 1.851 + 2.216 2.242 2.313 2.359 2.415 2.456 2.500 2.549 + 2.598 2.643 2.673 2.697 2.797 2.823 2.843 2.867 + 2.872 2.925 2.957 2.980 3.004 3.017 3.025 3.061 + 3.100 3.123 3.144 3.205 3.220 3.256 3.285 3.298 + 3.350 3.363 3.372 3.380 3.426 3.439 3.480 3.485 + 3.502 3.530 3.561 3.579 3.639 3.667 3.671 3.721 + 3.731 3.775 3.783 3.822 3.842 3.883 3.907 3.933 + 3.948 3.980 3.988 4.042 4.076 4.084 4.100 4.121 + 4.161 4.174 4.211 4.233 4.284 4.309 4.335 4.353 + 4.399 4.460 4.471 4.641 4.687 4.715 4.786 4.824 + 4.835 4.899 4.916 4.928 4.979 5.028 5.092 5.121 + 5.130 5.250 5.266 5.299 5.338 5.374 5.404 5.436 + 5.513 5.558 5.679 5.732 5.762 5.779 5.850 5.884 + 6.036 6.085 6.139 6.732 11.819 12.808 13.367 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330459 0.000000 + 2 C -0.114305 0.000000 + 3 N -0.421217 0.000000 + 4 H 0.101654 0.000000 + 5 H 0.110520 0.000000 + 6 H 0.090816 0.000000 + 7 H 0.112436 0.000000 + 8 H 0.110956 0.000000 + 9 H 0.167789 0.000000 + 10 H 0.171810 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9644 Y -0.8423 Z 0.0298 + Tot 1.2808 + Quadrupole Moments (Debye-Ang) + XX -24.4217 XY 2.1348 YY -20.2363 + XZ 0.2535 YZ -0.0628 ZZ -19.0773 + Octopole Moments (Debye-Ang^2) + XXX 3.6667 XXY -3.3558 XYY -2.4330 + YYY -1.3119 XXZ 0.0397 XYZ 0.4581 + YYZ 0.3265 XZZ -2.4118 YZZ -1.2535 + ZZZ 0.9753 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.1315 XXXY 9.2523 XXYY -39.0237 + XYYY 4.0859 YYYY -62.4496 XXXZ 6.8669 + XXYZ 1.5905 XYYZ 1.6900 YYYZ 1.4514 + XXZZ -34.1466 XYZZ 2.0916 YYZZ -14.9009 + XZZZ 2.4709 YZZZ 1.1137 ZZZZ -38.9275 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0039549 -0.0020862 0.0020840 -0.0036004 -0.0014633 0.0009269 + 2 0.0063120 -0.0034495 0.0016422 -0.0044757 -0.0028461 0.0033157 + 3 -0.0123583 -0.0134909 0.0122960 0.0100695 -0.0006964 0.0021423 + 7 8 9 10 + 1 0.0046621 -0.0045443 0.0007721 -0.0007058 + 2 0.0025458 -0.0029762 0.0006069 -0.0006752 + 3 0.0004965 0.0018550 -0.0003514 0.0000377 + Max gradient component = 1.349E-02 + RMS gradient = 5.131E-03 + Gradient time: CPU 5.95 s wall 6.66 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2431823250 -0.2563777666 -0.0640097847 + 2 C -0.0471603666 0.5688061480 -0.1084318624 + 3 N -1.2865950902 -0.1736304517 0.1071086848 + 4 H 2.0453316023 0.2755673077 0.4473177846 + 5 H 1.5547151497 -0.6528673713 -1.0293265799 + 6 H 1.0680762368 -1.1053140342 0.5994444591 + 7 H -0.0899406069 1.1597300174 -1.0227657666 + 8 H -0.0351820702 1.2836511793 0.7155802869 + 9 H -1.4154559956 -0.8643692628 -0.6227289712 + 10 H -1.2329743312 -0.6867982331 0.9781694898 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147355086 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -140.151 -140.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.954818 0.045013 0.063134 0.071731 0.075376 0.081416 + 0.083376 0.115009 0.149582 0.160000 0.165955 0.221605 + 0.292955 0.346770 0.347279 0.348241 0.348826 0.350219 + 0.368947 0.454581 0.455750 1.050822 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00006555 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00080213 + Step Taken. Stepsize is 0.089080 + + Maximum Tolerance Cnvgd? + Gradient 0.009213 0.000300 NO + Displacement 0.064461 0.001200 NO + Energy change 0.002972 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.081412 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2462831548 -0.2565252107 -0.0587456230 + 2 C -0.0475064820 0.5666060703 -0.1066207502 + 3 N -1.2910085960 -0.1721858058 0.1039941104 + 4 H 2.0464212410 0.2741487302 0.4572907278 + 5 H 1.5655301004 -0.6377912865 -1.0261077421 + 6 H 1.0726057163 -1.1190627886 0.5900505369 + 7 H -0.1083252984 1.1488308687 -1.0244606114 + 8 H -0.0179074074 1.2914944540 0.7090433986 + 9 H -1.4255678161 -0.8666418695 -0.6215919703 + 10 H -1.2365277595 -0.6804756294 0.9775056639 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8119857917 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.534187 + N ( 3) 2.543904 1.461667 + H ( 4) 1.090013 2.188164 3.385627 + H ( 5) 1.087691 2.213124 3.107046 1.806478 + H ( 6) 1.093193 2.140440 2.592200 1.704987 1.756862 + H ( 7) 2.177750 1.088630 2.101722 2.757461 2.448227 3.024002 + H ( 8) 2.141038 1.091626 2.032051 2.315129 3.039764 2.648427 + H ( 9) 2.797825 2.053886 1.013336 3.810525 3.026991 2.787950 + H ( 10) 2.723582 2.035759 1.012101 3.458278 3.444970 2.382137 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741713 + H ( 9) 2.441221 2.899940 + H ( 10) 2.937188 2.333618 1.620959 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000022 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17833 function pairs ( 22331 Cartesian) + Smallest overlap matrix eigenvalue = 7.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0744866170 3.47E-02 + 2 -134.9313105125 1.34E-02 + 3 -135.0963649908 3.97E-03 + 4 -135.1183809195 2.86E-03 + 5 -135.1475824946 2.88E-04 + 6 -135.1478837607 5.87E-05 + 7 -135.1478987412 8.58E-06 + 8 -135.1478990913 3.11E-06 + 9 -135.1478991287 8.95E-07 + 10 -135.1478991328 1.15E-07 + 11 -135.1478991329 2.98E-08 + 12 -135.1478991328 7.11E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.23 s wall 25.43 s + SCF energy in the final basis set = -135.1478991328 + Total energy in the final basis set = -135.1478991328 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.696 -0.569 -0.502 + -0.484 -0.473 -0.415 -0.400 -0.304 + -- Virtual -- + 0.066 0.107 0.111 0.118 0.139 0.160 0.187 0.226 + 0.258 0.298 0.314 0.331 0.366 0.380 0.422 0.451 + 0.468 0.484 0.506 0.513 0.524 0.530 0.545 0.586 + 0.601 0.609 0.615 0.655 0.771 0.778 0.850 0.887 + 0.911 0.930 0.983 1.009 1.014 1.035 1.089 1.094 + 1.116 1.149 1.171 1.221 1.224 1.246 1.253 1.283 + 1.302 1.334 1.340 1.380 1.391 1.419 1.472 1.490 + 1.560 1.571 1.598 1.626 1.691 1.736 1.836 1.849 + 2.215 2.241 2.310 2.359 2.410 2.458 2.500 2.548 + 2.597 2.644 2.671 2.690 2.797 2.824 2.844 2.867 + 2.872 2.927 2.956 2.979 3.003 3.019 3.023 3.057 + 3.097 3.121 3.145 3.204 3.221 3.255 3.290 3.302 + 3.348 3.360 3.367 3.382 3.427 3.439 3.480 3.485 + 3.504 3.530 3.560 3.578 3.637 3.664 3.669 3.719 + 3.729 3.774 3.785 3.825 3.843 3.882 3.905 3.931 + 3.947 3.977 3.990 4.041 4.075 4.090 4.099 4.122 + 4.156 4.170 4.209 4.231 4.287 4.310 4.333 4.351 + 4.398 4.456 4.469 4.644 4.692 4.714 4.788 4.822 + 4.835 4.898 4.916 4.928 4.966 5.033 5.081 5.122 + 5.131 5.243 5.276 5.294 5.335 5.375 5.402 5.424 + 5.514 5.556 5.678 5.735 5.758 5.785 5.844 5.882 + 6.039 6.083 6.134 6.731 11.786 12.791 13.365 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.696 -0.569 -0.502 + -0.484 -0.473 -0.415 -0.400 -0.304 + -- Virtual -- + 0.066 0.107 0.111 0.118 0.139 0.160 0.187 0.226 + 0.258 0.298 0.314 0.331 0.366 0.380 0.422 0.451 + 0.468 0.484 0.506 0.513 0.524 0.530 0.545 0.586 + 0.601 0.609 0.615 0.655 0.771 0.778 0.850 0.887 + 0.911 0.930 0.983 1.009 1.014 1.035 1.089 1.094 + 1.116 1.149 1.171 1.221 1.224 1.246 1.253 1.283 + 1.302 1.334 1.340 1.380 1.391 1.419 1.472 1.490 + 1.560 1.571 1.598 1.626 1.691 1.736 1.836 1.849 + 2.215 2.241 2.310 2.359 2.410 2.458 2.500 2.548 + 2.597 2.644 2.671 2.690 2.797 2.824 2.844 2.867 + 2.872 2.927 2.956 2.979 3.003 3.019 3.023 3.057 + 3.097 3.121 3.145 3.204 3.221 3.255 3.290 3.302 + 3.348 3.360 3.367 3.382 3.427 3.439 3.480 3.485 + 3.504 3.530 3.560 3.578 3.637 3.664 3.669 3.719 + 3.729 3.774 3.785 3.825 3.843 3.882 3.905 3.931 + 3.947 3.977 3.990 4.041 4.075 4.090 4.099 4.122 + 4.156 4.170 4.209 4.231 4.287 4.310 4.333 4.351 + 4.398 4.456 4.469 4.644 4.692 4.714 4.788 4.822 + 4.835 4.898 4.916 4.928 4.966 5.033 5.081 5.122 + 5.131 5.243 5.276 5.294 5.335 5.375 5.402 5.424 + 5.514 5.556 5.678 5.735 5.758 5.785 5.844 5.882 + 6.039 6.083 6.134 6.731 11.786 12.791 13.365 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330181 0.000000 + 2 C -0.114646 0.000000 + 3 N -0.421538 0.000000 + 4 H 0.101498 0.000000 + 5 H 0.110673 0.000000 + 6 H 0.090840 0.000000 + 7 H 0.112937 0.000000 + 8 H 0.110613 0.000000 + 9 H 0.169001 0.000000 + 10 H 0.170804 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9604 Y -0.8461 Z 0.0287 + Tot 1.2803 + Quadrupole Moments (Debye-Ang) + XX -24.3819 XY 2.1585 YY -20.2292 + XZ 0.2901 YZ -0.0493 ZZ -19.1046 + Octopole Moments (Debye-Ang^2) + XXX 3.6796 XXY -3.3994 XYY -2.4172 + YYY -1.3198 XXZ -0.0191 XYZ 0.4531 + YYZ 0.3317 XZZ -2.4239 YZZ -1.2270 + ZZZ 0.8964 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.9514 XXXY 9.4328 XXYY -39.1486 + XYYY 4.1301 YYYY -62.2726 XXXZ 6.6417 + XXYZ 1.6186 XYYZ 1.7388 YYYZ 1.4936 + XXZZ -34.2628 XYZZ 2.1146 YYZZ -14.9254 + XZZZ 2.2662 YZZZ 1.1156 ZZZZ -38.8440 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0046618 -0.0016499 0.0005419 -0.0029515 -0.0017387 0.0010198 + 2 0.0068143 -0.0031958 0.0011215 -0.0042984 -0.0022304 0.0019486 + 3 -0.0110520 -0.0116002 0.0085195 0.0093014 0.0002222 0.0022938 + 7 8 9 10 + 1 0.0020356 -0.0018604 -0.0002631 0.0002047 + 2 0.0019133 -0.0019604 -0.0001110 -0.0000018 + 3 0.0010120 0.0017375 -0.0001821 -0.0002522 + Max gradient component = 1.160E-02 + RMS gradient = 4.333E-03 + Gradient time: CPU 5.90 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2462831548 -0.2565252107 -0.0587456230 + 2 C -0.0475064820 0.5666060703 -0.1066207502 + 3 N -1.2910085960 -0.1721858058 0.1039941104 + 4 H 2.0464212410 0.2741487302 0.4572907278 + 5 H 1.5655301004 -0.6377912865 -1.0261077421 + 6 H 1.0726057163 -1.1190627886 0.5900505369 + 7 H -0.1083252984 1.1488308687 -1.0244606114 + 8 H -0.0179074074 1.2914944540 0.7090433986 + 9 H -1.4255678161 -0.8666418695 -0.6215919703 + 10 H -1.2365277595 -0.6804756294 0.9775056639 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147899133 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -140.000 -140.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.940815 0.022860 0.045034 0.071731 0.074652 0.081361 + 0.083120 0.115004 0.145416 0.159795 0.160000 0.198560 + 0.228582 0.294469 0.346680 0.347359 0.348263 0.348854 + 0.354932 0.374830 0.454955 0.457479 1.071939 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000003 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00103290 + Step Taken. Stepsize is 0.206671 + + Maximum Tolerance Cnvgd? + Gradient 0.003720 0.000300 NO + Displacement 0.149781 0.001200 NO + Energy change -0.000544 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.171279 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2473575732 -0.2604646504 -0.0483216635 + 2 C -0.0476679634 0.5637565286 -0.0979297631 + 3 N -1.2953334475 -0.1687468046 0.1053345734 + 4 H 2.0441426867 0.2699795317 0.4721360213 + 5 H 1.5862638685 -0.5981948312 -1.0245766238 + 6 H 1.0720496255 -1.1549540520 0.5577978157 + 7 H -0.1289681834 1.1195480259 -1.0300486322 + 8 H 0.0021976091 1.3150149858 0.6929457256 + 9 H -1.4184640971 -0.8714515827 -0.6135120239 + 10 H -1.2575808184 -0.6660896183 0.9865323111 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7539860561 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.535869 + N ( 3) 2.548980 1.461009 + H ( 4) 1.089547 2.187910 3.388086 + H ( 5) 1.087195 2.208741 3.124856 1.789840 + H ( 6) 1.094635 2.153535 2.604195 1.727061 1.754510 + H ( 7) 2.182314 1.088283 2.075863 2.775020 2.427487 3.022757 + H ( 8) 2.140569 1.091952 2.056799 2.304430 3.019854 2.695106 + H ( 9) 2.792732 2.050544 1.012766 3.804095 3.045001 2.766767 + H ( 10) 2.740469 2.037761 1.012563 3.470188 3.483765 2.418673 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739000 + H ( 9) 2.408398 2.916461 + H ( 10) 2.920422 2.366011 1.621172 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000023 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17824 function pairs ( 22322 Cartesian) + Smallest overlap matrix eigenvalue = 7.56E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0719960820 3.47E-02 + 2 -134.9319927423 1.34E-02 + 3 -135.0971305041 3.97E-03 + 4 -135.1191135876 2.85E-03 + 5 -135.1482551366 2.88E-04 + 6 -135.1485563864 5.85E-05 + 7 -135.1485712342 8.56E-06 + 8 -135.1485715819 3.12E-06 + 9 -135.1485716195 8.87E-07 + 10 -135.1485716235 1.13E-07 + 11 -135.1485716235 2.87E-08 + 12 -135.1485716234 6.71E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.93 s wall 26.07 s + SCF energy in the final basis set = -135.1485716234 + Total energy in the final basis set = -135.1485716234 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.696 -0.569 -0.502 + -0.482 -0.474 -0.417 -0.399 -0.304 + -- Virtual -- + 0.066 0.107 0.111 0.117 0.139 0.159 0.188 0.227 + 0.258 0.299 0.320 0.331 0.365 0.381 0.420 0.452 + 0.467 0.483 0.507 0.513 0.523 0.531 0.540 0.585 + 0.600 0.608 0.615 0.652 0.778 0.781 0.855 0.886 + 0.913 0.931 0.982 1.011 1.013 1.034 1.093 1.095 + 1.113 1.145 1.164 1.217 1.226 1.246 1.266 1.284 + 1.304 1.335 1.336 1.377 1.381 1.418 1.466 1.497 + 1.558 1.573 1.596 1.625 1.690 1.733 1.831 1.849 + 2.213 2.241 2.303 2.366 2.402 2.465 2.500 2.545 + 2.597 2.643 2.671 2.682 2.800 2.833 2.847 2.855 + 2.877 2.932 2.954 2.979 3.006 3.018 3.027 3.052 + 3.093 3.119 3.148 3.200 3.226 3.252 3.298 3.310 + 3.341 3.354 3.359 3.387 3.430 3.438 3.480 3.483 + 3.505 3.532 3.563 3.575 3.639 3.658 3.666 3.713 + 3.725 3.776 3.786 3.833 3.851 3.884 3.903 3.929 + 3.948 3.973 3.993 4.038 4.072 4.087 4.108 4.126 + 4.142 4.162 4.207 4.235 4.291 4.308 4.329 4.348 + 4.404 4.447 4.466 4.652 4.694 4.714 4.790 4.824 + 4.839 4.899 4.919 4.933 4.949 5.044 5.066 5.115 + 5.134 5.232 5.282 5.298 5.328 5.375 5.399 5.409 + 5.514 5.556 5.676 5.742 5.748 5.799 5.830 5.879 + 6.045 6.082 6.129 6.729 11.725 12.769 13.408 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.696 -0.569 -0.502 + -0.482 -0.474 -0.417 -0.399 -0.304 + -- Virtual -- + 0.066 0.107 0.111 0.117 0.139 0.159 0.188 0.227 + 0.258 0.299 0.320 0.331 0.365 0.381 0.420 0.452 + 0.467 0.483 0.507 0.513 0.523 0.531 0.540 0.585 + 0.600 0.608 0.615 0.652 0.778 0.781 0.855 0.886 + 0.913 0.931 0.982 1.011 1.013 1.034 1.093 1.095 + 1.113 1.145 1.164 1.217 1.226 1.246 1.266 1.284 + 1.304 1.335 1.336 1.377 1.381 1.418 1.466 1.497 + 1.558 1.573 1.596 1.625 1.690 1.733 1.831 1.849 + 2.213 2.241 2.303 2.366 2.402 2.465 2.500 2.545 + 2.597 2.643 2.671 2.682 2.800 2.833 2.847 2.855 + 2.877 2.932 2.954 2.979 3.006 3.018 3.027 3.052 + 3.093 3.119 3.148 3.200 3.226 3.252 3.298 3.310 + 3.341 3.354 3.359 3.387 3.430 3.438 3.480 3.483 + 3.505 3.532 3.563 3.575 3.639 3.658 3.666 3.713 + 3.725 3.776 3.786 3.833 3.851 3.884 3.903 3.929 + 3.948 3.973 3.993 4.038 4.072 4.087 4.108 4.126 + 4.142 4.162 4.207 4.235 4.291 4.308 4.329 4.348 + 4.404 4.447 4.466 4.652 4.694 4.714 4.790 4.824 + 4.839 4.899 4.919 4.933 4.949 5.044 5.066 5.115 + 5.134 5.232 5.282 5.298 5.328 5.375 5.399 5.409 + 5.514 5.556 5.676 5.742 5.748 5.799 5.830 5.879 + 6.045 6.082 6.129 6.729 11.725 12.769 13.408 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329798 0.000000 + 2 C -0.115085 0.000000 + 3 N -0.421968 0.000000 + 4 H 0.100893 0.000000 + 5 H 0.110050 0.000000 + 6 H 0.092058 0.000000 + 7 H 0.113187 0.000000 + 8 H 0.110491 0.000000 + 9 H 0.170139 0.000000 + 10 H 0.170032 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9571 Y -0.8459 Z 0.0370 + Tot 1.2779 + Quadrupole Moments (Debye-Ang) + XX -24.3449 XY 2.2016 YY -20.1999 + XZ 0.2238 YZ -0.0259 ZZ -19.1511 + Octopole Moments (Debye-Ang^2) + XXX 3.7996 XXY -3.3585 XYY -2.3637 + YYY -1.3306 XXZ -0.0547 XYZ 0.4540 + YYZ 0.3338 XZZ -2.4961 YZZ -1.1636 + ZZZ 0.6260 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.6518 XXXY 9.7643 XXYY -39.2949 + XYYY 4.2570 YYYY -62.0062 XXXZ 6.0732 + XXYZ 1.5350 XYYZ 1.8621 YYYZ 1.5801 + XXZZ -34.3094 XYZZ 2.2355 YYZZ -15.0459 + XZZZ 2.0547 YZZZ 1.0577 ZZZZ -38.6628 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0041542 -0.0010777 -0.0003878 -0.0020584 -0.0012109 0.0003937 + 2 0.0063510 -0.0030727 0.0007779 -0.0029434 -0.0013313 -0.0002370 + 3 -0.0073219 -0.0072699 0.0033815 0.0063350 0.0010445 0.0015595 + 7 8 9 10 + 1 -0.0009684 0.0010418 -0.0003075 0.0004210 + 2 0.0007414 -0.0003593 -0.0000564 0.0001298 + 3 0.0012488 0.0008749 0.0001396 0.0000080 + Max gradient component = 7.322E-03 + RMS gradient = 2.899E-03 + Gradient time: CPU 6.02 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2473575732 -0.2604646504 -0.0483216635 + 2 C -0.0476679634 0.5637565286 -0.0979297631 + 3 N -1.2953334475 -0.1687468046 0.1053345734 + 4 H 2.0441426867 0.2699795317 0.4721360213 + 5 H 1.5862638685 -0.5981948312 -1.0245766238 + 6 H 1.0720496255 -1.1549540520 0.5577978157 + 7 H -0.1289681834 1.1195480259 -1.0300486322 + 8 H 0.0021976091 1.3150149858 0.6929457256 + 9 H -1.4184640971 -0.8714515827 -0.6135120239 + 10 H -1.2575808184 -0.6660896183 0.9865323111 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148571623 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -140.000 -140.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.913789 0.013993 0.045029 0.071734 0.074510 0.081498 + 0.083278 0.115027 0.154847 0.159951 0.160000 0.160670 + 0.203628 0.237340 0.295026 0.346880 0.347618 0.348305 + 0.348877 0.360116 0.377008 0.454959 0.457401 1.117481 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000287 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00033566 + Step Taken. Stepsize is 0.138088 + + Maximum Tolerance Cnvgd? + Gradient 0.002820 0.000300 NO + Displacement 0.094593 0.001200 NO + Energy change -0.000672 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.122523 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2457491030 -0.2648013616 -0.0416915903 + 2 C -0.0475780792 0.5637986221 -0.0914573855 + 3 N -1.2963268211 -0.1671572756 0.1085655671 + 4 H 2.0423683286 0.2630678311 0.4811841748 + 5 H 1.5969453458 -0.5663570433 -1.0266655279 + 6 H 1.0689210032 -1.1793637684 0.5312383664 + 7 H -0.1267950598 1.0997808051 -1.0362470447 + 8 H 0.0014180763 1.3318293326 0.6824288306 + 9 H -1.4093630512 -0.8787204430 -0.6032520563 + 10 H -1.2713419924 -0.6536791661 0.9962544063 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7377177133 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.536799 + N ( 3) 2.548384 1.460712 + H ( 4) 1.089333 2.187746 3.386860 + H ( 5) 1.088324 2.203707 3.133550 1.777627 + H ( 6) 1.093591 2.161697 2.607223 1.740895 1.755463 + H ( 7) 2.176029 1.089119 2.069670 2.776321 2.397371 3.013511 + H ( 8) 2.149870 1.091408 2.064079 2.312624 3.011615 2.732858 + H ( 9) 2.782421 2.048720 1.012810 3.793960 3.052006 2.742143 + H ( 10) 2.750328 2.040335 1.012580 3.476550 3.510969 2.443239 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739003 + H ( 9) 2.397276 2.920584 + H ( 10) 2.918162 2.379212 1.621146 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000023 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17824 function pairs ( 22322 Cartesian) + Smallest overlap matrix eigenvalue = 7.55E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0706870723 3.47E-02 + 2 -134.9322739495 1.34E-02 + 3 -135.0973878161 3.97E-03 + 4 -135.1193405502 2.85E-03 + 5 -135.1484774085 2.87E-04 + 6 -135.1487778614 5.84E-05 + 7 -135.1487926756 8.54E-06 + 8 -135.1487930215 3.10E-06 + 9 -135.1487930586 8.87E-07 + 10 -135.1487930626 1.11E-07 + 11 -135.1487930627 2.75E-08 + 12 -135.1487930625 6.25E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 26.84 s + SCF energy in the final basis set = -135.1487930625 + Total energy in the final basis set = -135.1487930625 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.569 -0.503 + -0.481 -0.474 -0.418 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.116 0.139 0.158 0.189 0.227 + 0.258 0.299 0.323 0.331 0.365 0.381 0.418 0.452 + 0.467 0.482 0.508 0.512 0.523 0.531 0.537 0.586 + 0.600 0.607 0.615 0.650 0.781 0.785 0.858 0.886 + 0.916 0.933 0.982 1.009 1.014 1.034 1.094 1.096 + 1.110 1.143 1.161 1.211 1.228 1.245 1.273 1.286 + 1.307 1.334 1.336 1.376 1.378 1.416 1.463 1.502 + 1.558 1.572 1.595 1.626 1.689 1.731 1.825 1.850 + 2.211 2.241 2.300 2.372 2.398 2.472 2.500 2.543 + 2.597 2.641 2.671 2.681 2.802 2.835 2.848 2.850 + 2.881 2.936 2.952 2.980 3.008 3.017 3.032 3.048 + 3.092 3.118 3.149 3.198 3.228 3.252 3.303 3.312 + 3.336 3.351 3.358 3.390 3.431 3.438 3.475 3.484 + 3.504 3.536 3.569 3.573 3.641 3.653 3.665 3.707 + 3.727 3.774 3.789 3.839 3.857 3.884 3.901 3.933 + 3.946 3.972 3.993 4.034 4.068 4.085 4.108 4.127 + 4.136 4.158 4.207 4.240 4.291 4.306 4.329 4.347 + 4.409 4.445 4.463 4.648 4.698 4.714 4.791 4.824 + 4.841 4.901 4.924 4.937 4.945 5.044 5.065 5.104 + 5.135 5.226 5.279 5.302 5.328 5.377 5.394 5.409 + 5.514 5.558 5.674 5.741 5.747 5.804 5.821 5.878 + 6.046 6.081 6.129 6.727 11.688 12.756 13.445 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.569 -0.503 + -0.481 -0.474 -0.418 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.116 0.139 0.158 0.189 0.227 + 0.258 0.299 0.323 0.331 0.365 0.381 0.418 0.452 + 0.467 0.482 0.508 0.512 0.523 0.531 0.537 0.586 + 0.600 0.607 0.615 0.650 0.781 0.785 0.858 0.886 + 0.916 0.933 0.982 1.009 1.014 1.034 1.094 1.096 + 1.110 1.143 1.161 1.211 1.228 1.245 1.273 1.286 + 1.307 1.334 1.336 1.376 1.378 1.416 1.463 1.502 + 1.558 1.572 1.595 1.626 1.689 1.731 1.825 1.850 + 2.211 2.241 2.300 2.372 2.398 2.472 2.500 2.543 + 2.597 2.641 2.671 2.681 2.802 2.835 2.848 2.850 + 2.881 2.936 2.952 2.980 3.008 3.017 3.032 3.048 + 3.092 3.118 3.149 3.198 3.228 3.252 3.303 3.312 + 3.336 3.351 3.358 3.390 3.431 3.438 3.475 3.484 + 3.504 3.536 3.569 3.573 3.641 3.653 3.665 3.707 + 3.727 3.774 3.789 3.839 3.857 3.884 3.901 3.933 + 3.946 3.972 3.993 4.034 4.068 4.085 4.108 4.127 + 4.136 4.158 4.207 4.240 4.291 4.306 4.329 4.347 + 4.409 4.445 4.463 4.648 4.698 4.714 4.791 4.824 + 4.841 4.901 4.924 4.937 4.945 5.044 5.065 5.104 + 5.135 5.226 5.279 5.302 5.328 5.377 5.394 5.409 + 5.514 5.558 5.674 5.741 5.747 5.804 5.821 5.878 + 6.046 6.081 6.129 6.727 11.688 12.756 13.445 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329671 0.000000 + 2 C -0.114862 0.000000 + 3 N -0.422520 0.000000 + 4 H 0.100504 0.000000 + 5 H 0.108707 0.000000 + 6 H 0.093732 0.000000 + 7 H 0.112456 0.000000 + 8 H 0.111161 0.000000 + 9 H 0.170348 0.000000 + 10 H 0.170145 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9570 Y -0.8404 Z 0.0486 + Tot 1.2745 + Quadrupole Moments (Debye-Ang) + XX -24.3381 XY 2.2268 YY -20.1736 + XZ 0.1324 YZ -0.0142 ZZ -19.1737 + Octopole Moments (Debye-Ang^2) + XXX 3.8932 XXY -3.3044 XYY -2.3429 + YYY -1.3380 XXZ -0.0489 XYZ 0.4194 + YYZ 0.3311 XZZ -2.5339 YZZ -1.1039 + ZZZ 0.4404 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.6962 XXXY 9.9581 XXYY -39.3525 + XYYY 4.3393 YYYY -61.8873 XXXZ 5.7870 + XXYZ 1.4489 XYYZ 1.9501 YYYZ 1.6573 + XXZZ -34.2876 XYZZ 2.3331 YYZZ -15.1650 + XZZZ 1.9964 YZZZ 1.0019 ZZZZ -38.5581 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0027630 -0.0007530 -0.0001294 -0.0015089 -0.0004475 0.0000653 + 2 0.0044234 -0.0021258 0.0005097 -0.0019319 -0.0007135 -0.0006489 + 3 -0.0042805 -0.0040244 0.0021932 0.0041271 0.0006059 0.0006480 + 7 8 9 10 + 1 -0.0010875 0.0011651 -0.0002491 0.0001820 + 2 0.0002645 0.0002759 -0.0001668 0.0001134 + 3 0.0005237 0.0001785 0.0000805 -0.0000520 + Max gradient component = 4.423E-03 + RMS gradient = 1.826E-03 + Gradient time: CPU 6.08 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2457491030 -0.2648013616 -0.0416915903 + 2 C -0.0475780792 0.5637986221 -0.0914573855 + 3 N -1.2963268211 -0.1671572756 0.1085655671 + 4 H 2.0423683286 0.2630678311 0.4811841748 + 5 H 1.5969453458 -0.5663570433 -1.0266655279 + 6 H 1.0689210032 -1.1793637684 0.5312383664 + 7 H -0.1267950598 1.0997808051 -1.0362470447 + 8 H 0.0014180763 1.3318293326 0.6824288306 + 9 H -1.4093630512 -0.8787204430 -0.6032520563 + 10 H -1.2713419924 -0.6536791661 0.9962544063 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148793063 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -140.000 -140.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.877786 0.011461 0.045030 0.071741 0.074192 0.081385 + 0.083195 0.115030 0.147689 0.159973 0.160000 0.160006 + 0.160359 0.193743 0.226548 0.294558 0.346648 0.347286 + 0.348282 0.348887 0.353575 0.373030 0.454973 0.457261 + 1.164962 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000318 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00009932 + Step Taken. Stepsize is 0.066300 + + Maximum Tolerance Cnvgd? + Gradient 0.002915 0.000300 NO + Displacement 0.040591 0.001200 NO + Energy change -0.000221 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.067916 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2439712390 -0.2677182384 -0.0386331406 + 2 C -0.0475479257 0.5643420599 -0.0885747325 + 3 N -1.2962785308 -0.1663500888 0.1107838928 + 4 H 2.0420904917 0.2575638535 0.4849055802 + 5 H 1.5997986895 -0.5484645666 -1.0289374346 + 6 H 1.0663729840 -1.1907555235 0.5172146306 + 7 H -0.1188350683 1.0899051317 -1.0402961786 + 8 H -0.0060389887 1.3391388718 0.6779356687 + 9 H -1.4027346343 -0.8833418238 -0.5965023535 + 10 H -1.2768014034 -0.6459221430 1.0024618081 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7478661351 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537153 + N ( 3) 2.546659 1.460474 + H ( 4) 1.089499 2.188511 3.385909 + H ( 5) 1.089098 2.199175 3.135640 1.771165 + H ( 6) 1.092019 2.165218 2.607051 1.746625 1.757176 + H ( 7) 2.168804 1.089528 2.071119 2.772838 2.374465 3.005324 + H ( 8) 2.158237 1.090675 2.062250 2.324199 3.009182 2.752501 + H ( 9) 2.774034 2.047025 1.012751 3.786546 3.051942 2.726052 + H ( 10) 2.753400 2.041118 1.012649 3.478390 3.522912 2.454134 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739874 + H ( 9) 2.395632 2.917940 + H ( 10) 2.920076 2.379206 1.621393 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000023 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.52E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0710387840 3.47E-02 + 2 -134.9324573291 1.34E-02 + 3 -135.0974783494 3.97E-03 + 4 -135.1194014466 2.85E-03 + 5 -135.1485320624 2.87E-04 + 6 -135.1488321500 5.84E-05 + 7 -135.1488469429 8.52E-06 + 8 -135.1488472875 3.08E-06 + 9 -135.1488473240 8.88E-07 + 10 -135.1488473281 1.10E-07 + 11 -135.1488473281 2.70E-08 + 12 -135.1488473280 5.99E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 25.04 s + SCF energy in the final basis set = -135.1488473280 + Total energy in the final basis set = -135.1488473280 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.569 -0.503 + -0.481 -0.474 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.116 0.139 0.157 0.190 0.227 + 0.258 0.299 0.325 0.331 0.366 0.380 0.418 0.452 + 0.467 0.481 0.508 0.512 0.522 0.531 0.536 0.586 + 0.600 0.607 0.614 0.650 0.781 0.787 0.859 0.886 + 0.917 0.934 0.981 1.008 1.015 1.035 1.093 1.097 + 1.108 1.143 1.161 1.207 1.228 1.245 1.276 1.288 + 1.308 1.335 1.336 1.375 1.379 1.414 1.461 1.505 + 1.558 1.570 1.595 1.626 1.689 1.730 1.822 1.851 + 2.210 2.241 2.299 2.374 2.398 2.476 2.499 2.541 + 2.596 2.639 2.672 2.683 2.804 2.833 2.847 2.851 + 2.883 2.939 2.950 2.981 3.009 3.018 3.034 3.047 + 3.093 3.118 3.150 3.197 3.227 3.253 3.305 3.312 + 3.334 3.349 3.359 3.391 3.431 3.437 3.473 3.485 + 3.504 3.539 3.572 3.574 3.642 3.651 3.664 3.703 + 3.730 3.770 3.793 3.844 3.859 3.884 3.901 3.936 + 3.944 3.972 3.994 4.032 4.066 4.084 4.104 4.126 + 4.136 4.158 4.207 4.244 4.291 4.304 4.330 4.348 + 4.412 4.445 4.462 4.643 4.701 4.715 4.794 4.824 + 4.842 4.902 4.927 4.938 4.948 5.042 5.068 5.098 + 5.137 5.225 5.281 5.300 5.330 5.377 5.392 5.411 + 5.514 5.559 5.674 5.741 5.747 5.803 5.819 5.877 + 6.045 6.080 6.129 6.726 11.677 12.751 13.467 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.569 -0.503 + -0.481 -0.474 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.116 0.139 0.157 0.190 0.227 + 0.258 0.299 0.325 0.331 0.366 0.380 0.418 0.452 + 0.467 0.481 0.508 0.512 0.522 0.531 0.536 0.586 + 0.600 0.607 0.614 0.650 0.781 0.787 0.859 0.886 + 0.917 0.934 0.981 1.008 1.015 1.035 1.093 1.097 + 1.108 1.143 1.161 1.207 1.228 1.245 1.276 1.288 + 1.308 1.335 1.336 1.375 1.379 1.414 1.461 1.505 + 1.558 1.570 1.595 1.626 1.689 1.730 1.822 1.851 + 2.210 2.241 2.299 2.374 2.398 2.476 2.499 2.541 + 2.596 2.639 2.672 2.683 2.804 2.833 2.847 2.851 + 2.883 2.939 2.950 2.981 3.009 3.018 3.034 3.047 + 3.093 3.118 3.150 3.197 3.227 3.253 3.305 3.312 + 3.334 3.349 3.359 3.391 3.431 3.437 3.473 3.485 + 3.504 3.539 3.572 3.574 3.642 3.651 3.664 3.703 + 3.730 3.770 3.793 3.844 3.859 3.884 3.901 3.936 + 3.944 3.972 3.994 4.032 4.066 4.084 4.104 4.126 + 4.136 4.158 4.207 4.244 4.291 4.304 4.330 4.348 + 4.412 4.445 4.462 4.643 4.701 4.715 4.794 4.824 + 4.842 4.902 4.927 4.938 4.948 5.042 5.068 5.098 + 5.137 5.225 5.281 5.300 5.330 5.377 5.392 5.411 + 5.514 5.559 5.674 5.741 5.747 5.803 5.819 5.877 + 6.045 6.080 6.129 6.726 11.677 12.751 13.467 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329673 0.000000 + 2 C -0.114704 0.000000 + 3 N -0.422736 0.000000 + 4 H 0.100312 0.000000 + 5 H 0.107682 0.000000 + 6 H 0.094933 0.000000 + 7 H 0.111804 0.000000 + 8 H 0.111779 0.000000 + 9 H 0.170136 0.000000 + 10 H 0.170467 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9598 Y -0.8359 Z 0.0567 + Tot 1.2740 + Quadrupole Moments (Debye-Ang) + XX -24.3458 XY 2.2329 YY -20.1642 + XZ 0.0704 YZ -0.0123 ZZ -19.1761 + Octopole Moments (Debye-Ang^2) + XXX 3.9679 XXY -3.2595 XYY -2.3378 + YYY -1.3417 XXZ -0.0290 XYZ 0.3827 + YYZ 0.3307 XZZ -2.5437 YZZ -1.0663 + ZZZ 0.3571 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.5491 XXXY 10.0443 XXYY -39.3683 + XYYY 4.3823 YYYY -61.8253 XXXZ 5.6933 + XXYZ 1.3924 XYYZ 1.9927 YYYZ 1.7021 + XXZZ -34.2568 XYZZ 2.3880 YYZZ -15.2308 + XZZZ 1.9944 YZZZ 0.9707 ZZZZ -38.5080 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0016241 -0.0006428 0.0001871 -0.0011135 -0.0000400 -0.0000145 + 2 0.0025607 -0.0013482 0.0004199 -0.0014309 -0.0001854 -0.0002553 + 3 -0.0027447 -0.0027619 0.0023706 0.0030647 0.0001349 0.0000837 + 7 8 9 10 + 1 -0.0003292 0.0003488 -0.0000510 0.0000310 + 2 -0.0000241 0.0002143 -0.0000246 0.0000737 + 3 -0.0000087 -0.0001761 0.0000394 -0.0000020 + Max gradient component = 3.065E-03 + RMS gradient = 1.232E-03 + Gradient time: CPU 5.98 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2439712390 -0.2677182384 -0.0386331406 + 2 C -0.0475479257 0.5643420599 -0.0885747325 + 3 N -1.2962785308 -0.1663500888 0.1107838928 + 4 H 2.0420904917 0.2575638535 0.4849055802 + 5 H 1.5997986895 -0.5484645666 -1.0289374346 + 6 H 1.0663729840 -1.1907555235 0.5172146306 + 7 H -0.1188350683 1.0899051317 -1.0402961786 + 8 H -0.0060389887 1.3391388718 0.6779356687 + 9 H -1.4027346343 -0.8833418238 -0.5965023535 + 10 H -1.2768014034 -0.6459221430 1.0024618081 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148847328 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -140.000 -140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012621 0.045048 0.071730 0.073157 0.080293 0.082905 + 0.115031 0.131812 0.159358 0.159977 0.160025 0.160227 + 0.188212 0.223032 0.294442 0.343816 0.347091 0.348267 + 0.348887 0.352544 0.373610 0.455011 0.457198 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000498 + Step Taken. Stepsize is 0.006497 + + Maximum Tolerance Cnvgd? + Gradient 0.000455 0.000300 NO + Displacement 0.004074 0.001200 NO + Energy change -0.000054 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.008786 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2435668328 -0.2681028418 -0.0386639247 + 2 C -0.0474768235 0.5647079736 -0.0887444969 + 3 N -1.2960980005 -0.1663634207 0.1110018536 + 4 H 2.0422458176 0.2566888595 0.4847183410 + 5 H 1.5992605645 -0.5472217961 -1.0295690826 + 6 H 1.0656693464 -1.1908701910 0.5166695320 + 7 H -0.1162135905 1.0898822046 -1.0408491572 + 8 H -0.0085881629 1.3389959203 0.6782596397 + 9 H -1.4018856084 -0.8841749173 -0.5955984972 + 10 H -1.2764835223 -0.6451442583 1.0031335328 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7509459566 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537165 + N ( 3) 2.546105 1.460623 + H ( 4) 1.089598 2.188761 3.385731 + H ( 5) 1.089182 2.198473 3.135133 1.770755 + H ( 6) 1.091578 2.165104 2.606171 1.746468 1.757799 + H ( 7) 2.167372 1.089512 2.072931 2.771374 2.371305 3.004088 + H ( 8) 2.159777 1.090564 2.060478 2.326965 3.009929 2.753246 + H ( 9) 2.772749 2.047092 1.012783 3.785591 3.051024 2.723973 + H ( 10) 2.752845 2.041176 1.012677 3.477934 3.522978 2.453598 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740395 + H ( 9) 2.397520 2.916587 + H ( 10) 2.921371 2.376955 1.621359 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000023 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.52E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0710286813 3.47E-02 + 2 -134.9324784400 1.34E-02 + 3 -135.0974870980 3.97E-03 + 4 -135.1194018683 2.85E-03 + 5 -135.1485345623 2.87E-04 + 6 -135.1488350424 5.84E-05 + 7 -135.1488498311 8.52E-06 + 8 -135.1488501756 3.08E-06 + 9 -135.1488502121 8.89E-07 + 10 -135.1488502161 1.10E-07 + 11 -135.1488502161 2.69E-08 + 12 -135.1488502160 5.97E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.21 s wall 25.66 s + SCF energy in the final basis set = -135.1488502160 + Total energy in the final basis set = -135.1488502160 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.190 0.227 + 0.258 0.298 0.325 0.331 0.366 0.380 0.418 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.650 0.780 0.787 0.859 0.886 + 0.917 0.934 0.981 1.008 1.015 1.035 1.093 1.097 + 1.108 1.143 1.161 1.206 1.228 1.245 1.276 1.288 + 1.307 1.335 1.336 1.375 1.379 1.414 1.461 1.505 + 1.558 1.570 1.595 1.626 1.689 1.730 1.822 1.851 + 2.210 2.241 2.299 2.374 2.398 2.477 2.499 2.541 + 2.596 2.639 2.672 2.683 2.804 2.833 2.846 2.851 + 2.883 2.939 2.950 2.982 3.009 3.019 3.034 3.047 + 3.094 3.118 3.150 3.197 3.227 3.253 3.305 3.311 + 3.335 3.349 3.360 3.391 3.431 3.437 3.472 3.485 + 3.503 3.540 3.572 3.574 3.642 3.652 3.664 3.703 + 3.731 3.769 3.793 3.844 3.859 3.884 3.901 3.937 + 3.944 3.972 3.993 4.032 4.066 4.083 4.103 4.126 + 4.135 4.159 4.207 4.245 4.291 4.304 4.330 4.348 + 4.412 4.446 4.463 4.643 4.701 4.715 4.795 4.823 + 4.842 4.902 4.927 4.938 4.950 5.041 5.069 5.097 + 5.137 5.226 5.281 5.299 5.330 5.377 5.392 5.412 + 5.514 5.559 5.674 5.742 5.747 5.802 5.820 5.877 + 6.045 6.080 6.129 6.726 11.679 12.750 13.468 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.190 0.227 + 0.258 0.298 0.325 0.331 0.366 0.380 0.418 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.650 0.780 0.787 0.859 0.886 + 0.917 0.934 0.981 1.008 1.015 1.035 1.093 1.097 + 1.108 1.143 1.161 1.206 1.228 1.245 1.276 1.288 + 1.307 1.335 1.336 1.375 1.379 1.414 1.461 1.505 + 1.558 1.570 1.595 1.626 1.689 1.730 1.822 1.851 + 2.210 2.241 2.299 2.374 2.398 2.477 2.499 2.541 + 2.596 2.639 2.672 2.683 2.804 2.833 2.846 2.851 + 2.883 2.939 2.950 2.982 3.009 3.019 3.034 3.047 + 3.094 3.118 3.150 3.197 3.227 3.253 3.305 3.311 + 3.335 3.349 3.360 3.391 3.431 3.437 3.472 3.485 + 3.503 3.540 3.572 3.574 3.642 3.652 3.664 3.703 + 3.731 3.769 3.793 3.844 3.859 3.884 3.901 3.937 + 3.944 3.972 3.993 4.032 4.066 4.083 4.103 4.126 + 4.135 4.159 4.207 4.245 4.291 4.304 4.330 4.348 + 4.412 4.446 4.463 4.643 4.701 4.715 4.795 4.823 + 4.842 4.902 4.927 4.938 4.950 5.041 5.069 5.097 + 5.137 5.226 5.281 5.299 5.330 5.377 5.392 5.412 + 5.514 5.559 5.674 5.742 5.747 5.802 5.820 5.877 + 6.045 6.080 6.129 6.726 11.679 12.750 13.468 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329680 0.000000 + 2 C -0.114678 0.000000 + 3 N -0.422778 0.000000 + 4 H 0.100279 0.000000 + 5 H 0.107567 0.000000 + 6 H 0.095096 0.000000 + 7 H 0.111723 0.000000 + 8 H 0.111895 0.000000 + 9 H 0.170020 0.000000 + 10 H 0.170556 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9613 Y -0.8350 Z 0.0579 + Tot 1.2746 + Quadrupole Moments (Debye-Ang) + XX -24.3506 XY 2.2314 YY -20.1648 + XZ 0.0620 YZ -0.0143 ZZ -19.1726 + Octopole Moments (Debye-Ang^2) + XXX 3.9822 XXY -3.2537 XYY -2.3411 + YYY -1.3436 XXZ -0.0230 XYZ 0.3747 + YYZ 0.3325 XZZ -2.5393 YZZ -1.0621 + ZZZ 0.3602 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.4921 XXXY 10.0412 XXYY -39.3645 + XYYY 4.3850 YYYY -61.8350 XXXZ 5.7027 + XXYZ 1.3867 XYYZ 1.9954 YYYZ 1.7054 + XXZZ -34.2489 XYZZ 2.3901 YYZZ -15.2347 + XZZZ 2.0027 YZZZ 0.9691 ZZZZ -38.5074 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014424 -0.0005918 0.0002231 -0.0010584 -0.0000100 0.0000026 + 2 0.0021285 -0.0011190 0.0004233 -0.0014165 -0.0000790 -0.0000128 + 3 -0.0026708 -0.0029332 0.0026809 0.0030332 0.0000455 0.0000237 + 7 8 9 10 + 1 -0.0000295 0.0000398 -0.0000187 0.0000005 + 2 -0.0000479 0.0001036 -0.0000154 0.0000351 + 3 -0.0000740 -0.0001466 0.0000238 0.0000177 + Max gradient component = 3.033E-03 + RMS gradient = 1.208E-03 + Gradient time: CPU 6.08 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2435668328 -0.2681028418 -0.0386639247 + 2 C -0.0474768235 0.5647079736 -0.0887444969 + 3 N -1.2960980005 -0.1663634207 0.1110018536 + 4 H 2.0422458176 0.2566888595 0.4847183410 + 5 H 1.5992605645 -0.5472217961 -1.0295690826 + 6 H 1.0656693464 -1.1908701910 0.5166695320 + 7 H -0.1162135905 1.0898822046 -1.0408491572 + 8 H -0.0085881629 1.3389959203 0.6782596397 + 9 H -1.4018856084 -0.8841749173 -0.5955984972 + 10 H -1.2764835223 -0.6451442583 1.0031335328 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148850216 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -140.000 -140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012652 0.043727 0.065958 0.072065 0.077216 0.082641 + 0.114937 0.130960 0.159166 0.159996 0.160196 0.160501 + 0.188415 0.222273 0.294515 0.343652 0.347114 0.348269 + 0.349002 0.352721 0.374135 0.454989 0.457164 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003239 + + Maximum Tolerance Cnvgd? + Gradient 0.000079 0.000300 YES + Displacement 0.002102 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002526 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2434630708 -0.2681832626 -0.0388420600 + 2 C -0.0474469977 0.5648286183 -0.0889661168 + 3 N -1.2960649231 -0.1663417561 0.1109091159 + 4 H 2.0421689024 0.2566471395 0.4845156465 + 5 H 1.5991062240 -0.5474752566 -1.0297309380 + 6 H 1.0654629751 -1.1905361477 0.5170623714 + 7 H -0.1158229586 1.0902993046 -1.0408888226 + 8 H -0.0090488974 1.3385122842 0.6786759372 + 9 H -1.4016857272 -0.8843805945 -0.5954981365 + 10 H -1.2761348150 -0.6449727962 1.0031207434 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7517036339 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537163 + N ( 3) 2.545977 1.460687 + H ( 4) 1.089624 2.188687 3.385603 + H ( 5) 1.089196 2.198499 3.135018 1.770836 + H ( 6) 1.091535 2.164981 2.605906 1.746240 1.758088 + H ( 7) 2.167310 1.089473 2.073344 2.771058 2.371373 3.004140 + H ( 8) 2.159882 1.090566 2.059941 2.327150 3.010277 2.752595 + H ( 9) 2.772432 2.047131 1.012792 3.785302 3.050707 2.723664 + H ( 10) 2.752459 2.041065 1.012683 3.477500 3.522641 2.452952 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740665 + H ( 9) 2.398161 2.916198 + H ( 10) 2.921552 2.375918 1.621315 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000023 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.52E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0709948540 3.47E-02 + 2 -134.9324792907 1.34E-02 + 3 -135.0974901503 3.97E-03 + 4 -135.1194025916 2.85E-03 + 5 -135.1485346124 2.87E-04 + 6 -135.1488352602 5.84E-05 + 7 -135.1488500469 8.52E-06 + 8 -135.1488503914 3.08E-06 + 9 -135.1488504279 8.89E-07 + 10 -135.1488504319 1.10E-07 + 11 -135.1488504319 2.70E-08 + 12 -135.1488504318 5.98E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.18 s wall 25.90 s + SCF energy in the final basis set = -135.1488504318 + Total energy in the final basis set = -135.1488504318 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.190 0.227 + 0.258 0.298 0.325 0.331 0.366 0.380 0.418 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.650 0.780 0.787 0.859 0.887 + 0.917 0.934 0.981 1.008 1.015 1.035 1.093 1.097 + 1.108 1.143 1.161 1.206 1.228 1.245 1.276 1.288 + 1.307 1.335 1.336 1.375 1.379 1.414 1.461 1.505 + 1.558 1.570 1.595 1.626 1.689 1.730 1.822 1.850 + 2.210 2.241 2.300 2.374 2.398 2.476 2.499 2.541 + 2.596 2.639 2.672 2.683 2.804 2.833 2.846 2.851 + 2.883 2.939 2.950 2.982 3.009 3.019 3.034 3.047 + 3.094 3.118 3.150 3.197 3.227 3.253 3.305 3.311 + 3.335 3.349 3.360 3.391 3.431 3.437 3.472 3.485 + 3.503 3.540 3.572 3.574 3.642 3.652 3.664 3.703 + 3.731 3.769 3.793 3.844 3.859 3.884 3.901 3.937 + 3.944 3.972 3.993 4.032 4.066 4.083 4.103 4.126 + 4.135 4.159 4.207 4.245 4.291 4.304 4.330 4.348 + 4.412 4.446 4.463 4.643 4.701 4.715 4.795 4.823 + 4.842 4.902 4.927 4.938 4.950 5.041 5.069 5.097 + 5.137 5.226 5.281 5.299 5.330 5.377 5.392 5.412 + 5.514 5.559 5.674 5.742 5.747 5.802 5.820 5.877 + 6.045 6.080 6.129 6.726 11.680 12.750 13.467 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.190 0.227 + 0.258 0.298 0.325 0.331 0.366 0.380 0.418 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.650 0.780 0.787 0.859 0.887 + 0.917 0.934 0.981 1.008 1.015 1.035 1.093 1.097 + 1.108 1.143 1.161 1.206 1.228 1.245 1.276 1.288 + 1.307 1.335 1.336 1.375 1.379 1.414 1.461 1.505 + 1.558 1.570 1.595 1.626 1.689 1.730 1.822 1.850 + 2.210 2.241 2.300 2.374 2.398 2.476 2.499 2.541 + 2.596 2.639 2.672 2.683 2.804 2.833 2.846 2.851 + 2.883 2.939 2.950 2.982 3.009 3.019 3.034 3.047 + 3.094 3.118 3.150 3.197 3.227 3.253 3.305 3.311 + 3.335 3.349 3.360 3.391 3.431 3.437 3.472 3.485 + 3.503 3.540 3.572 3.574 3.642 3.652 3.664 3.703 + 3.731 3.769 3.793 3.844 3.859 3.884 3.901 3.937 + 3.944 3.972 3.993 4.032 4.066 4.083 4.103 4.126 + 4.135 4.159 4.207 4.245 4.291 4.304 4.330 4.348 + 4.412 4.446 4.463 4.643 4.701 4.715 4.795 4.823 + 4.842 4.902 4.927 4.938 4.950 5.041 5.069 5.097 + 5.137 5.226 5.281 5.299 5.330 5.377 5.392 5.412 + 5.514 5.559 5.674 5.742 5.747 5.802 5.820 5.877 + 6.045 6.080 6.129 6.726 11.680 12.750 13.467 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329671 0.000000 + 2 C -0.114689 0.000000 + 3 N -0.422761 0.000000 + 4 H 0.100267 0.000000 + 5 H 0.107575 0.000000 + 6 H 0.095101 0.000000 + 7 H 0.111736 0.000000 + 8 H 0.111903 0.000000 + 9 H 0.169981 0.000000 + 10 H 0.170560 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9621 Y -0.8349 Z 0.0583 + Tot 1.2751 + Quadrupole Moments (Debye-Ang) + XX -24.3531 XY 2.2304 YY -20.1657 + XZ 0.0611 YZ -0.0148 ZZ -19.1711 + Octopole Moments (Debye-Ang^2) + XXX 3.9870 XXY -3.2525 XYY -2.3419 + YYY -1.3449 XXZ -0.0206 XYZ 0.3734 + YYZ 0.3337 XZZ -2.5367 YZZ -1.0615 + ZZZ 0.3670 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.4822 XXXY 10.0382 XXYY -39.3630 + XYYY 4.3873 YYYY -61.8425 XXXZ 5.7043 + XXYZ 1.3873 XYYZ 1.9958 YYYZ 1.7044 + XXZZ -34.2470 XYZZ 2.3886 YYZZ -15.2337 + XZZZ 2.0049 YZZZ 0.9697 ZZZZ -38.5095 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014209 -0.0005644 0.0002150 -0.0010616 -0.0000030 0.0000058 + 2 0.0020488 -0.0010540 0.0004319 -0.0014219 -0.0000580 0.0000319 + 3 -0.0027062 -0.0030547 0.0027575 0.0030605 0.0000233 0.0000477 + 7 8 9 10 + 1 0.0000131 -0.0000249 -0.0000088 0.0000078 + 2 -0.0000595 0.0000616 -0.0000126 0.0000318 + 3 -0.0000713 -0.0001027 0.0000261 0.0000196 + Max gradient component = 3.061E-03 + RMS gradient = 1.220E-03 + Gradient time: CPU 5.98 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2434630708 -0.2681832626 -0.0388420600 + 2 C -0.0474469977 0.5648286183 -0.0889661168 + 3 N -1.2960649231 -0.1663417561 0.1109091159 + 4 H 2.0421689024 0.2566471395 0.4845156465 + 5 H 1.5991062240 -0.5474752566 -1.0297309380 + 6 H 1.0654629751 -1.1905361477 0.5170623714 + 7 H -0.1158229586 1.0902993046 -1.0408888226 + 8 H -0.0090488974 1.3385122842 0.6786759372 + 9 H -1.4016857272 -0.8843805945 -0.5954981365 + 10 H -1.2761348150 -0.6449727962 1.0031207434 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148850432 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -140.000 -140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012162 0.030487 0.066379 0.072607 0.076798 0.082565 + 0.115247 0.143830 0.159381 0.160012 0.160113 0.160556 + 0.191263 0.225306 0.294664 0.344471 0.347135 0.348266 + 0.348850 0.352912 0.374584 0.454991 0.457322 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001749 + + Maximum Tolerance Cnvgd? + Gradient 0.000035 0.000300 YES + Displacement 0.001191 0.001200 YES + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537163 + N ( 3) 2.545977 1.460687 + H ( 4) 1.089624 2.188687 3.385603 + H ( 5) 1.089196 2.198499 3.135018 1.770836 + H ( 6) 1.091535 2.164981 2.605906 1.746240 1.758088 + H ( 7) 2.167310 1.089473 2.073344 2.771058 2.371373 3.004140 + H ( 8) 2.159882 1.090566 2.059941 2.327150 3.010277 2.752595 + H ( 9) 2.772432 2.047131 1.012792 3.785302 3.050707 2.723664 + H ( 10) 2.752459 2.041065 1.012683 3.477500 3.522641 2.452952 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740665 + H ( 9) 2.398161 2.916198 + H ( 10) 2.921552 2.375918 1.621315 + + Final energy is -135.148850431816 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2434630708 -0.2681832626 -0.0388420600 + 2 C -0.0474469977 0.5648286183 -0.0889661168 + 3 N -1.2960649231 -0.1663417561 0.1109091159 + 4 H 2.0421689024 0.2566471395 0.4845156465 + 5 H 1.5991062240 -0.5474752566 -1.0297309380 + 6 H 1.0654629751 -1.1905361477 0.5170623714 + 7 H -0.1158229586 1.0902993046 -1.0408888226 + 8 H -0.0090488974 1.3385122842 0.6786759372 + 9 H -1.4016857272 -0.8843805945 -0.5954981365 + 10 H -1.2761348150 -0.6449727962 1.0031207434 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089473 +H 1 1.090566 2 105.965729 +N 1 1.460687 2 107.899166 3 -114.090209 0 +H 4 1.012683 1 109.896415 2 178.299905 0 +H 4 1.012792 1 110.401151 2 -64.700393 0 +C 1 1.537163 2 110.033661 3 118.151589 0 +H 7 1.089196 1 112.550894 2 25.659097 0 +H 7 1.089624 1 111.729465 2 -97.011367 0 +H 7 1.091535 1 109.729452 2 145.255871 0 +$end + +PES scan, value: -140.0000 energy: -135.1488504318 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537163 + N ( 3) 2.545977 1.460687 + H ( 4) 1.089624 2.188687 3.385603 + H ( 5) 1.089196 2.198499 3.135018 1.770836 + H ( 6) 1.091535 2.164981 2.605906 1.746240 1.758088 + H ( 7) 2.167310 1.089473 2.073344 2.771058 2.371373 3.004140 + H ( 8) 2.159882 1.090566 2.059941 2.327150 3.010277 2.752595 + H ( 9) 2.772432 2.047131 1.012792 3.785302 3.050707 2.723664 + H ( 10) 2.752459 2.041065 1.012683 3.477500 3.522641 2.452952 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740665 + H ( 9) 2.398161 2.916198 + H ( 10) 2.921552 2.375918 1.621315 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000023 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0709948517 3.47E-02 + 2 -134.9324792884 1.34E-02 + 3 -135.0974901480 3.97E-03 + 4 -135.1194025893 2.85E-03 + 5 -135.1485346101 2.87E-04 + 6 -135.1488352579 5.84E-05 + 7 -135.1488500446 8.52E-06 + 8 -135.1488503891 3.08E-06 + 9 -135.1488504256 8.89E-07 + 10 -135.1488504296 1.10E-07 + 11 -135.1488504296 2.70E-08 + 12 -135.1488504295 5.98E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 24.66 s + SCF energy in the final basis set = -135.1488504295 + Total energy in the final basis set = -135.1488504295 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.190 0.227 + 0.258 0.298 0.325 0.331 0.366 0.380 0.418 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.650 0.780 0.787 0.859 0.887 + 0.917 0.934 0.981 1.008 1.015 1.035 1.093 1.097 + 1.108 1.143 1.161 1.206 1.228 1.245 1.276 1.288 + 1.307 1.335 1.336 1.375 1.379 1.414 1.461 1.505 + 1.558 1.570 1.595 1.626 1.689 1.730 1.822 1.850 + 2.210 2.241 2.300 2.374 2.398 2.476 2.499 2.541 + 2.596 2.639 2.672 2.683 2.804 2.833 2.846 2.851 + 2.883 2.939 2.950 2.982 3.009 3.019 3.034 3.047 + 3.094 3.118 3.150 3.197 3.227 3.253 3.305 3.311 + 3.335 3.349 3.360 3.391 3.431 3.437 3.472 3.485 + 3.503 3.540 3.572 3.574 3.642 3.652 3.664 3.703 + 3.731 3.769 3.793 3.844 3.859 3.884 3.901 3.937 + 3.944 3.972 3.993 4.032 4.066 4.083 4.103 4.126 + 4.135 4.159 4.207 4.245 4.291 4.304 4.330 4.348 + 4.412 4.446 4.463 4.643 4.701 4.715 4.795 4.823 + 4.842 4.902 4.927 4.938 4.950 5.041 5.069 5.097 + 5.137 5.226 5.281 5.299 5.330 5.377 5.392 5.412 + 5.514 5.559 5.674 5.742 5.747 5.802 5.820 5.877 + 6.045 6.080 6.129 6.726 11.680 12.750 13.467 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.190 0.227 + 0.258 0.298 0.325 0.331 0.366 0.380 0.418 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.650 0.780 0.787 0.859 0.887 + 0.917 0.934 0.981 1.008 1.015 1.035 1.093 1.097 + 1.108 1.143 1.161 1.206 1.228 1.245 1.276 1.288 + 1.307 1.335 1.336 1.375 1.379 1.414 1.461 1.505 + 1.558 1.570 1.595 1.626 1.689 1.730 1.822 1.850 + 2.210 2.241 2.300 2.374 2.398 2.476 2.499 2.541 + 2.596 2.639 2.672 2.683 2.804 2.833 2.846 2.851 + 2.883 2.939 2.950 2.982 3.009 3.019 3.034 3.047 + 3.094 3.118 3.150 3.197 3.227 3.253 3.305 3.311 + 3.335 3.349 3.360 3.391 3.431 3.437 3.472 3.485 + 3.503 3.540 3.572 3.574 3.642 3.652 3.664 3.703 + 3.731 3.769 3.793 3.844 3.859 3.884 3.901 3.937 + 3.944 3.972 3.993 4.032 4.066 4.083 4.103 4.126 + 4.135 4.159 4.207 4.245 4.291 4.304 4.330 4.348 + 4.412 4.446 4.463 4.643 4.701 4.715 4.795 4.823 + 4.842 4.902 4.927 4.938 4.950 5.041 5.069 5.097 + 5.137 5.226 5.281 5.299 5.330 5.377 5.392 5.412 + 5.514 5.559 5.674 5.742 5.747 5.802 5.820 5.877 + 6.045 6.080 6.129 6.726 11.680 12.750 13.467 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329671 0.000000 + 2 C -0.114689 0.000000 + 3 N -0.422761 0.000000 + 4 H 0.100267 0.000000 + 5 H 0.107575 0.000000 + 6 H 0.095101 0.000000 + 7 H 0.111736 0.000000 + 8 H 0.111903 0.000000 + 9 H 0.169981 0.000000 + 10 H 0.170560 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9621 Y -0.8349 Z 0.0583 + Tot 1.2751 + Quadrupole Moments (Debye-Ang) + XX -24.3531 XY 2.2304 YY -20.1657 + XZ 0.0611 YZ -0.0148 ZZ -19.1711 + Octopole Moments (Debye-Ang^2) + XXX 3.9870 XXY -3.2525 XYY -2.3419 + YYY -1.3449 XXZ -0.0206 XYZ 0.3734 + YYZ 0.3337 XZZ -2.5367 YZZ -1.0615 + ZZZ 0.3670 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.4822 XXXY 10.0382 XXYY -39.3630 + XYYY 4.3873 YYYY -61.8425 XXXZ 5.7043 + XXYZ 1.3873 XYYZ 1.9958 YYYZ 1.7044 + XXZZ -34.2470 XYZZ 2.3886 YYZZ -15.2337 + XZZZ 2.0049 YZZZ 0.9697 ZZZZ -38.5095 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014209 -0.0005644 0.0002150 -0.0010616 -0.0000030 0.0000058 + 2 0.0020488 -0.0010540 0.0004319 -0.0014219 -0.0000580 0.0000319 + 3 -0.0027062 -0.0030547 0.0027575 0.0030605 0.0000233 0.0000477 + 7 8 9 10 + 1 0.0000131 -0.0000249 -0.0000088 0.0000078 + 2 -0.0000595 0.0000616 -0.0000126 0.0000318 + 3 -0.0000713 -0.0001027 0.0000261 0.0000196 + Max gradient component = 3.061E-03 + RMS gradient = 1.220E-03 + Gradient time: CPU 6.01 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2434630708 -0.2681832626 -0.0388420600 + 2 C -0.0474469977 0.5648286183 -0.0889661168 + 3 N -1.2960649231 -0.1663417561 0.1109091159 + 4 H 2.0421689024 0.2566471395 0.4845156465 + 5 H 1.5991062240 -0.5474752566 -1.0297309380 + 6 H 1.0654629751 -1.1905361477 0.5170623714 + 7 H -0.1158229586 1.0902993046 -1.0408888226 + 8 H -0.0090488974 1.3385122842 0.6786759372 + 9 H -1.4016857272 -0.8843805945 -0.5954981365 + 10 H -1.2761348150 -0.6449727962 1.0031207434 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148850430 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -140.000 -130.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053794 0.071649 0.074964 0.081120 + 0.082886 0.115431 0.136676 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220173 0.287717 0.346359 0.347473 + 0.348561 0.348736 0.349058 0.368784 0.455083 0.455263 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01687618 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01324592 + Step Taken. Stepsize is 0.171916 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171914 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.297405 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2478286385 -0.2573160958 -0.0677138431 + 2 C -0.0500565701 0.5641623679 -0.1273494822 + 3 N -1.2879061856 -0.1663733634 0.1329696626 + 4 H 1.9991308110 0.2204876733 0.5604078612 + 5 H 1.6483343648 -0.5365565835 -1.0413414313 + 6 H 1.0342248468 -1.1798706386 0.4751819204 + 7 H -0.1062732696 1.1138400643 -1.0662985117 + 8 H -0.0303655581 1.3167425906 0.6616849046 + 9 H -1.4197192905 -0.8951492928 -0.5578792232 + 10 H -1.2312009339 -0.6315691890 1.0306958833 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7973700179 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537169 + N ( 3) 2.545289 1.460726 + H ( 4) 1.089628 2.188673 3.337211 + H ( 5) 1.089188 2.220697 3.183952 1.806038 + H ( 6) 1.091544 2.140178 2.556673 1.702736 1.758075 + H ( 7) 2.170445 1.089464 2.115052 2.806596 2.408958 2.989650 + H ( 8) 2.154870 1.090569 2.015088 2.308871 3.025401 2.720517 + H ( 9) 2.786199 2.047174 1.012799 3.766132 3.126544 2.677709 + H ( 10) 2.737180 2.041065 1.012687 3.373754 3.548815 2.396119 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741510 + H ( 9) 2.453501 2.882725 + H ( 10) 2.951153 2.318209 1.621291 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000020 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17799 function pairs ( 22291 Cartesian) + Smallest overlap matrix eigenvalue = 6.85E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0730591777 3.47E-02 + 2 -134.9301453820 1.34E-02 + 3 -135.0950095817 3.97E-03 + 4 -135.1168874731 2.85E-03 + 5 -135.1460023808 2.87E-04 + 6 -135.1463012506 5.86E-05 + 7 -135.1463161735 8.58E-06 + 8 -135.1463165256 3.12E-06 + 9 -135.1463165633 8.96E-07 + 10 -135.1463165674 1.17E-07 + 11 -135.1463165675 3.04E-08 + 12 -135.1463165673 7.14E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.29 s wall 25.19 s + SCF energy in the final basis set = -135.1463165673 + Total energy in the final basis set = -135.1463165673 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.569 -0.501 + -0.485 -0.473 -0.415 -0.398 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.116 0.138 0.155 0.191 0.231 + 0.257 0.302 0.321 0.327 0.366 0.381 0.424 0.451 + 0.467 0.481 0.507 0.511 0.523 0.530 0.538 0.586 + 0.602 0.604 0.610 0.652 0.780 0.783 0.861 0.881 + 0.926 0.954 0.976 1.008 1.016 1.035 1.090 1.095 + 1.112 1.141 1.157 1.185 1.228 1.246 1.275 1.300 + 1.304 1.335 1.345 1.371 1.388 1.409 1.468 1.498 + 1.557 1.575 1.596 1.623 1.691 1.726 1.830 1.846 + 2.208 2.240 2.298 2.366 2.411 2.479 2.505 2.547 + 2.596 2.635 2.672 2.693 2.803 2.829 2.850 2.853 + 2.884 2.936 2.951 2.978 3.008 3.015 3.038 3.045 + 3.104 3.112 3.143 3.205 3.216 3.252 3.296 3.310 + 3.345 3.357 3.366 3.389 3.428 3.446 3.473 3.487 + 3.502 3.535 3.556 3.580 3.633 3.651 3.672 3.711 + 3.731 3.763 3.783 3.840 3.845 3.880 3.903 3.937 + 3.952 3.978 3.987 4.031 4.071 4.092 4.103 4.127 + 4.135 4.169 4.211 4.238 4.289 4.313 4.338 4.354 + 4.410 4.451 4.463 4.624 4.694 4.707 4.800 4.826 + 4.834 4.892 4.926 4.939 4.971 5.046 5.075 5.098 + 5.134 5.241 5.275 5.300 5.341 5.379 5.409 5.417 + 5.513 5.564 5.677 5.724 5.758 5.785 5.849 5.876 + 6.036 6.082 6.141 6.727 11.653 12.794 13.444 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.569 -0.501 + -0.485 -0.473 -0.415 -0.398 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.116 0.138 0.155 0.191 0.231 + 0.257 0.302 0.321 0.327 0.366 0.381 0.424 0.451 + 0.467 0.481 0.507 0.511 0.523 0.530 0.538 0.586 + 0.602 0.604 0.610 0.652 0.780 0.783 0.861 0.881 + 0.926 0.954 0.976 1.008 1.016 1.035 1.090 1.095 + 1.112 1.141 1.157 1.185 1.228 1.246 1.275 1.300 + 1.304 1.335 1.345 1.371 1.388 1.409 1.468 1.498 + 1.557 1.575 1.596 1.623 1.691 1.726 1.830 1.846 + 2.208 2.240 2.298 2.366 2.411 2.479 2.505 2.547 + 2.596 2.635 2.672 2.693 2.803 2.829 2.850 2.853 + 2.884 2.936 2.951 2.978 3.008 3.015 3.038 3.045 + 3.104 3.112 3.143 3.205 3.216 3.252 3.296 3.310 + 3.345 3.357 3.366 3.389 3.428 3.446 3.473 3.487 + 3.502 3.535 3.556 3.580 3.633 3.651 3.672 3.711 + 3.731 3.763 3.783 3.840 3.845 3.880 3.903 3.937 + 3.952 3.978 3.987 4.031 4.071 4.092 4.103 4.127 + 4.135 4.169 4.211 4.238 4.289 4.313 4.338 4.354 + 4.410 4.451 4.463 4.624 4.694 4.707 4.800 4.826 + 4.834 4.892 4.926 4.939 4.971 5.046 5.075 5.098 + 5.134 5.241 5.275 5.300 5.341 5.379 5.409 5.417 + 5.513 5.564 5.677 5.724 5.758 5.785 5.849 5.876 + 6.036 6.082 6.141 6.727 11.653 12.794 13.444 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335808 0.000000 + 2 C -0.111613 0.000000 + 3 N -0.421904 0.000000 + 4 H 0.103515 0.000000 + 5 H 0.109674 0.000000 + 6 H 0.093261 0.000000 + 7 H 0.112099 0.000000 + 8 H 0.111332 0.000000 + 9 H 0.167810 0.000000 + 10 H 0.171632 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9582 Y -0.8451 Z 0.0675 + Tot 1.2794 + Quadrupole Moments (Debye-Ang) + XX -24.4399 XY 2.1331 YY -20.2503 + XZ 0.1447 YZ -0.0700 ZZ -19.0385 + Octopole Moments (Debye-Ang^2) + XXX 3.5735 XXY -3.4817 XYY -2.5079 + YYY -1.4473 XXZ 0.0046 XYZ 0.4314 + YYZ 0.3636 XZZ -2.2655 YZZ -1.0454 + ZZZ 1.1285 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.2921 XXXY 9.3680 XXYY -39.3028 + XYYY 4.4609 YYYY -61.7229 XXXZ 7.3972 + XXYZ 1.6510 XYYZ 2.2096 YYYZ 1.9871 + XXZZ -33.9068 XYZZ 2.3220 YYZZ -15.2854 + XZZZ 3.0393 YZZZ 1.2970 ZZZZ -39.1124 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0044598 -0.0024509 0.0021227 -0.0037843 -0.0013151 0.0008921 + 2 0.0071797 -0.0041793 0.0019288 -0.0045479 -0.0030689 0.0030679 + 3 -0.0106689 -0.0125599 0.0109813 0.0084247 -0.0012587 0.0029488 + 7 8 9 10 + 1 0.0045332 -0.0043719 0.0006638 -0.0007495 + 2 0.0026396 -0.0030183 0.0006761 -0.0006777 + 3 0.0003264 0.0018888 -0.0002297 0.0001472 + Max gradient component = 1.256E-02 + RMS gradient = 4.811E-03 + Gradient time: CPU 5.97 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2478286385 -0.2573160958 -0.0677138431 + 2 C -0.0500565701 0.5641623679 -0.1273494822 + 3 N -1.2879061856 -0.1663733634 0.1329696626 + 4 H 1.9991308110 0.2204876733 0.5604078612 + 5 H 1.6483343648 -0.5365565835 -1.0413414313 + 6 H 1.0342248468 -1.1798706386 0.4751819204 + 7 H -0.1062732696 1.1138400643 -1.0662985117 + 8 H -0.0303655581 1.3167425906 0.6616849046 + 9 H -1.4197192905 -0.8951492928 -0.5578792232 + 10 H -1.2312009339 -0.6315691890 1.0306958833 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146316567 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -130.150 -130.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.955828 0.045017 0.064369 0.071651 0.075403 0.081251 + 0.083328 0.115433 0.148938 0.160000 0.165784 0.220727 + 0.288301 0.346728 0.347647 0.348567 0.348802 0.350420 + 0.369019 0.455129 0.455340 1.049560 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00006040 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00080310 + Step Taken. Stepsize is 0.090751 + + Maximum Tolerance Cnvgd? + Gradient 0.008753 0.000300 NO + Displacement 0.065649 0.001200 NO + Energy change 0.002534 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079183 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2498285692 -0.2576541161 -0.0622468390 + 2 C -0.0504070848 0.5628637053 -0.1253507270 + 3 N -1.2915948326 -0.1653836444 0.1299888786 + 4 H 2.0001997994 0.2159883130 0.5696701949 + 5 H 1.6568157366 -0.5201595425 -1.0360541512 + 6 H 1.0373772721 -1.1923528266 0.4629574269 + 7 H -0.1233657500 1.1029611472 -1.0676820665 + 8 H -0.0148194936 1.3254935807 0.6545963297 + 9 H -1.4268197890 -0.8987620278 -0.5558390074 + 10 H -1.2332175743 -0.6245970561 1.0303177015 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7317325215 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.538780 + N ( 3) 2.550353 1.461537 + H ( 4) 1.089364 2.192798 3.342854 + H ( 5) 1.087588 2.217415 3.190399 1.799494 + H ( 6) 1.092994 2.147130 2.567030 1.709339 1.755729 + H ( 7) 2.178953 1.088585 2.099494 2.824389 2.409267 2.993100 + H ( 8) 2.149315 1.091416 2.031768 2.301851 3.009834 2.735579 + H ( 9) 2.796265 2.053334 1.013158 3.775434 3.143685 2.682612 + H ( 10) 2.737492 2.035847 1.012362 3.372502 3.554306 2.408287 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739984 + H ( 9) 2.442923 2.899347 + H ( 10) 2.935614 2.329917 1.621278 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000020 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17799 function pairs ( 22291 Cartesian) + Smallest overlap matrix eigenvalue = 6.90E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0694380828 3.47E-02 + 2 -134.9305511936 1.34E-02 + 3 -135.0956383806 3.96E-03 + 4 -135.1174935927 2.85E-03 + 5 -135.1465717181 2.88E-04 + 6 -135.1468727769 5.84E-05 + 7 -135.1468876245 8.59E-06 + 8 -135.1468879763 3.14E-06 + 9 -135.1468880143 8.92E-07 + 10 -135.1468880184 1.17E-07 + 11 -135.1468880185 3.04E-08 + 12 -135.1468880184 7.13E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 25.87 s + SCF energy in the final basis set = -135.1468880184 + Total energy in the final basis set = -135.1468880184 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.501 + -0.484 -0.473 -0.415 -0.398 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.116 0.138 0.155 0.191 0.231 + 0.257 0.302 0.322 0.328 0.365 0.382 0.422 0.452 + 0.467 0.480 0.507 0.511 0.523 0.531 0.536 0.586 + 0.601 0.604 0.610 0.651 0.781 0.787 0.863 0.878 + 0.928 0.954 0.976 1.008 1.013 1.036 1.090 1.096 + 1.111 1.138 1.157 1.182 1.231 1.245 1.280 1.300 + 1.305 1.336 1.341 1.371 1.384 1.410 1.464 1.500 + 1.557 1.574 1.596 1.622 1.691 1.726 1.832 1.845 + 2.209 2.239 2.295 2.366 2.407 2.482 2.503 2.547 + 2.596 2.637 2.670 2.686 2.804 2.827 2.849 2.855 + 2.886 2.939 2.950 2.976 3.008 3.014 3.040 3.044 + 3.100 3.112 3.144 3.204 3.219 3.251 3.300 3.312 + 3.342 3.353 3.363 3.391 3.428 3.447 3.471 3.486 + 3.504 3.535 3.554 3.579 3.631 3.648 3.669 3.709 + 3.731 3.763 3.785 3.841 3.848 3.880 3.901 3.935 + 3.950 3.976 3.986 4.028 4.072 4.092 4.106 4.123 + 4.137 4.167 4.208 4.240 4.288 4.314 4.337 4.354 + 4.411 4.449 4.462 4.627 4.696 4.707 4.804 4.824 + 4.830 4.891 4.930 4.938 4.964 5.048 5.067 5.096 + 5.135 5.239 5.273 5.307 5.338 5.377 5.400 5.417 + 5.515 5.564 5.675 5.728 5.753 5.793 5.842 5.874 + 6.038 6.080 6.136 6.726 11.627 12.781 13.456 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.501 + -0.484 -0.473 -0.415 -0.398 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.116 0.138 0.155 0.191 0.231 + 0.257 0.302 0.322 0.328 0.365 0.382 0.422 0.452 + 0.467 0.480 0.507 0.511 0.523 0.531 0.536 0.586 + 0.601 0.604 0.610 0.651 0.781 0.787 0.863 0.878 + 0.928 0.954 0.976 1.008 1.013 1.036 1.090 1.096 + 1.111 1.138 1.157 1.182 1.231 1.245 1.280 1.300 + 1.305 1.336 1.341 1.371 1.384 1.410 1.464 1.500 + 1.557 1.574 1.596 1.622 1.691 1.726 1.832 1.845 + 2.209 2.239 2.295 2.366 2.407 2.482 2.503 2.547 + 2.596 2.637 2.670 2.686 2.804 2.827 2.849 2.855 + 2.886 2.939 2.950 2.976 3.008 3.014 3.040 3.044 + 3.100 3.112 3.144 3.204 3.219 3.251 3.300 3.312 + 3.342 3.353 3.363 3.391 3.428 3.447 3.471 3.486 + 3.504 3.535 3.554 3.579 3.631 3.648 3.669 3.709 + 3.731 3.763 3.785 3.841 3.848 3.880 3.901 3.935 + 3.950 3.976 3.986 4.028 4.072 4.092 4.106 4.123 + 4.137 4.167 4.208 4.240 4.288 4.314 4.337 4.354 + 4.411 4.449 4.462 4.627 4.696 4.707 4.804 4.824 + 4.830 4.891 4.930 4.938 4.964 5.048 5.067 5.096 + 5.135 5.239 5.273 5.307 5.338 5.377 5.400 5.417 + 5.515 5.564 5.675 5.728 5.753 5.793 5.842 5.874 + 6.038 6.080 6.136 6.726 11.627 12.781 13.456 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335579 0.000000 + 2 C -0.112208 0.000000 + 3 N -0.422010 0.000000 + 4 H 0.103514 0.000000 + 5 H 0.109546 0.000000 + 6 H 0.093439 0.000000 + 7 H 0.112791 0.000000 + 8 H 0.110943 0.000000 + 9 H 0.168920 0.000000 + 10 H 0.170645 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9587 Y -0.8467 Z 0.0674 + Tot 1.2809 + Quadrupole Moments (Debye-Ang) + XX -24.4080 XY 2.1551 YY -20.2353 + XZ 0.1743 YZ -0.0527 ZZ -19.0712 + Octopole Moments (Debye-Ang^2) + XXX 3.6394 XXY -3.5036 XYY -2.4920 + YYY -1.4644 XXZ -0.0411 XYZ 0.4199 + YYZ 0.3561 XZZ -2.2763 YZZ -1.0138 + ZZZ 1.0550 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.8631 XXXY 9.5164 XXYY -39.4016 + XYYY 4.5022 YYYY -61.5726 XXXZ 7.1705 + XXYZ 1.6626 XYYZ 2.2416 YYYZ 2.0437 + XXZZ -34.0034 XYZZ 2.3401 YYZZ -15.3304 + XZZZ 2.8531 YZZZ 1.2961 ZZZZ -39.0068 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0051690 -0.0019928 0.0007320 -0.0031608 -0.0016466 0.0008467 + 2 0.0078086 -0.0038286 0.0012049 -0.0044536 -0.0025378 0.0016982 + 3 -0.0093547 -0.0107324 0.0073625 0.0074918 -0.0002324 0.0029842 + 7 8 9 10 + 1 0.0021029 -0.0019093 -0.0003170 0.0001759 + 2 0.0020350 -0.0018967 -0.0000425 0.0000126 + 3 0.0008999 0.0018421 -0.0000822 -0.0001788 + Max gradient component = 1.073E-02 + RMS gradient = 4.054E-03 + Gradient time: CPU 5.94 s wall 6.69 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2498285692 -0.2576541161 -0.0622468390 + 2 C -0.0504070848 0.5628637053 -0.1253507270 + 3 N -1.2915948326 -0.1653836444 0.1299888786 + 4 H 2.0001997994 0.2159883130 0.5696701949 + 5 H 1.6568157366 -0.5201595425 -1.0360541512 + 6 H 1.0373772721 -1.1923528266 0.4629574269 + 7 H -0.1233657500 1.1029611472 -1.0676820665 + 8 H -0.0148194936 1.3254935807 0.6545963297 + 9 H -1.4268197890 -0.8987620278 -0.5558390074 + 10 H -1.2332175743 -0.6245970561 1.0303177015 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146888018 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -130.000 -130.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.939972 0.020424 0.045054 0.071646 0.074523 0.081244 + 0.082838 0.115421 0.145985 0.159932 0.160000 0.202554 + 0.226421 0.289968 0.346883 0.347876 0.348504 0.348828 + 0.357215 0.374180 0.455164 0.457630 1.073337 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000001 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00128380 + Step Taken. Stepsize is 0.242129 + + Maximum Tolerance Cnvgd? + Gradient 0.003887 0.000300 NO + Displacement 0.174107 0.001200 NO + Energy change -0.000571 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.200140 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2491258999 -0.2632997085 -0.0499315018 + 2 C -0.0504190070 0.5609422271 -0.1153798356 + 3 N -1.2962986230 -0.1615913663 0.1313506673 + 4 H 1.9982429430 0.2048483075 0.5861026324 + 5 H 1.6750267831 -0.4722953654 -1.0273352146 + 6 H 1.0371778047 -1.2288337587 0.4186019239 + 7 H -0.1450675162 1.0688446947 -1.0731059221 + 8 H 0.0067075348 1.3522987919 0.6344848760 + 9 H -1.4151295938 -0.9063156554 -0.5448248676 + 10 H -1.2553693723 -0.6062006341 1.0403949826 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6857241317 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540284 + N ( 3) 2.553898 1.461214 + H ( 4) 1.088521 2.194515 3.345905 + H ( 5) 1.086457 2.208259 3.204351 1.779375 + H ( 6) 1.093939 2.161319 2.581982 1.734113 1.752123 + H ( 7) 2.182950 1.088192 2.071237 2.844862 2.385362 2.983659 + H ( 8) 2.149927 1.091699 2.059814 2.298956 2.978939 2.787601 + H ( 9) 2.785076 2.049318 1.012891 3.763615 3.157571 2.654434 + H ( 10) 2.752978 2.037141 1.012775 3.383811 3.588964 2.455620 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737598 + H ( 9) 2.406948 2.917830 + H ( 10) 2.916408 2.365020 1.621269 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000021 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17799 function pairs ( 22291 Cartesian) + Smallest overlap matrix eigenvalue = 6.97E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0676027134 3.47E-02 + 2 -134.9313911231 1.34E-02 + 3 -135.0965328904 3.96E-03 + 4 -135.1183510210 2.85E-03 + 5 -135.1473867365 2.88E-04 + 6 -135.1476883576 5.82E-05 + 7 -135.1477030925 8.58E-06 + 8 -135.1477034417 3.15E-06 + 9 -135.1477034800 8.85E-07 + 10 -135.1477034840 1.14E-07 + 11 -135.1477034841 2.90E-08 + 12 -135.1477034839 6.69E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 25.68 s + SCF energy in the final basis set = -135.1477034839 + Total energy in the final basis set = -135.1477034839 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.502 + -0.482 -0.474 -0.417 -0.397 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.139 0.153 0.193 0.231 + 0.257 0.304 0.321 0.334 0.365 0.383 0.418 0.452 + 0.466 0.477 0.508 0.510 0.523 0.531 0.533 0.585 + 0.599 0.604 0.611 0.649 0.783 0.798 0.866 0.875 + 0.934 0.954 0.974 1.005 1.013 1.040 1.089 1.098 + 1.108 1.134 1.155 1.174 1.232 1.243 1.290 1.303 + 1.314 1.336 1.338 1.368 1.380 1.409 1.456 1.508 + 1.555 1.570 1.595 1.623 1.690 1.723 1.828 1.845 + 2.209 2.240 2.290 2.372 2.399 2.492 2.502 2.543 + 2.595 2.637 2.672 2.678 2.808 2.820 2.845 2.864 + 2.889 2.942 2.952 2.976 3.008 3.014 3.041 3.050 + 3.094 3.111 3.147 3.201 3.226 3.249 3.308 3.316 + 3.330 3.345 3.362 3.398 3.430 3.443 3.474 3.484 + 3.506 3.538 3.556 3.580 3.634 3.642 3.660 3.699 + 3.733 3.761 3.792 3.849 3.860 3.882 3.899 3.935 + 3.950 3.969 3.985 4.021 4.073 4.087 4.098 4.122 + 4.147 4.166 4.206 4.249 4.287 4.314 4.336 4.349 + 4.420 4.446 4.457 4.629 4.700 4.709 4.807 4.820 + 4.830 4.894 4.929 4.944 4.965 5.040 5.065 5.086 + 5.140 5.236 5.269 5.322 5.334 5.375 5.384 5.420 + 5.517 5.569 5.671 5.735 5.745 5.807 5.825 5.872 + 6.044 6.076 6.130 6.723 11.576 12.759 13.528 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.502 + -0.482 -0.474 -0.417 -0.397 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.139 0.153 0.193 0.231 + 0.257 0.304 0.321 0.334 0.365 0.383 0.418 0.452 + 0.466 0.477 0.508 0.510 0.523 0.531 0.533 0.585 + 0.599 0.604 0.611 0.649 0.783 0.798 0.866 0.875 + 0.934 0.954 0.974 1.005 1.013 1.040 1.089 1.098 + 1.108 1.134 1.155 1.174 1.232 1.243 1.290 1.303 + 1.314 1.336 1.338 1.368 1.380 1.409 1.456 1.508 + 1.555 1.570 1.595 1.623 1.690 1.723 1.828 1.845 + 2.209 2.240 2.290 2.372 2.399 2.492 2.502 2.543 + 2.595 2.637 2.672 2.678 2.808 2.820 2.845 2.864 + 2.889 2.942 2.952 2.976 3.008 3.014 3.041 3.050 + 3.094 3.111 3.147 3.201 3.226 3.249 3.308 3.316 + 3.330 3.345 3.362 3.398 3.430 3.443 3.474 3.484 + 3.506 3.538 3.556 3.580 3.634 3.642 3.660 3.699 + 3.733 3.761 3.792 3.849 3.860 3.882 3.899 3.935 + 3.950 3.969 3.985 4.021 4.073 4.087 4.098 4.122 + 4.147 4.166 4.206 4.249 4.287 4.314 4.336 4.349 + 4.420 4.446 4.457 4.629 4.700 4.709 4.807 4.820 + 4.830 4.894 4.929 4.944 4.965 5.040 5.065 5.086 + 5.140 5.236 5.269 5.322 5.334 5.375 5.384 5.420 + 5.517 5.569 5.671 5.735 5.745 5.807 5.825 5.872 + 6.044 6.076 6.130 6.723 11.576 12.759 13.528 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334919 0.000000 + 2 C -0.113157 0.000000 + 3 N -0.422049 0.000000 + 4 H 0.102822 0.000000 + 5 H 0.108158 0.000000 + 6 H 0.095375 0.000000 + 7 H 0.113287 0.000000 + 8 H 0.110728 0.000000 + 9 H 0.169889 0.000000 + 10 H 0.169866 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9650 Y -0.8420 Z 0.0797 + Tot 1.2832 + Quadrupole Moments (Debye-Ang) + XX -24.3747 XY 2.2024 YY -20.1849 + XZ 0.0994 YZ -0.0101 ZZ -19.1407 + Octopole Moments (Debye-Ang^2) + XXX 3.8934 XXY -3.4078 XYY -2.4197 + YYY -1.4959 XXZ -0.0342 XYZ 0.4096 + YYZ 0.3194 XZZ -2.3638 YZZ -0.9250 + ZZZ 0.7769 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.3424 XXXY 9.8733 XXYY -39.5503 + XYYY 4.6402 YYYY -61.2544 XXXZ 6.5624 + XXYZ 1.5412 XYYZ 2.3357 YYYZ 2.1808 + XXZZ -34.0401 XYZZ 2.4842 YYZZ -15.5153 + XZZZ 2.6346 YZZZ 1.2162 ZZZZ -38.7641 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0042408 -0.0011923 -0.0004381 -0.0019041 -0.0011633 0.0001422 + 2 0.0068344 -0.0032114 0.0004238 -0.0027705 -0.0014353 -0.0007764 + 3 -0.0049822 -0.0057267 0.0016401 0.0041152 0.0010231 0.0016111 + 7 8 9 10 + 1 -0.0010403 0.0011523 -0.0002989 0.0005016 + 2 0.0007632 -0.0000494 -0.0001069 0.0003286 + 3 0.0011503 0.0009405 0.0002042 0.0000246 + Max gradient component = 6.834E-03 + RMS gradient = 2.441E-03 + Gradient time: CPU 5.99 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2491258999 -0.2632997085 -0.0499315018 + 2 C -0.0504190070 0.5609422271 -0.1153798356 + 3 N -1.2962986230 -0.1615913663 0.1313506673 + 4 H 1.9982429430 0.2048483075 0.5861026324 + 5 H 1.6750267831 -0.4722953654 -1.0273352146 + 6 H 1.0371778047 -1.2288337587 0.4186019239 + 7 H -0.1450675162 1.0688446947 -1.0731059221 + 8 H 0.0067075348 1.3522987919 0.6344848760 + 9 H -1.4151295938 -0.9063156554 -0.5448248676 + 10 H -1.2553693723 -0.6062006341 1.0403949826 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147703484 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -130.000 -130.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.915041 0.013918 0.045055 0.071657 0.074404 0.081310 + 0.083102 0.115434 0.152500 0.159985 0.160000 0.160620 + 0.207536 0.231868 0.290344 0.347052 0.347940 0.348604 + 0.348827 0.362597 0.376727 0.455171 0.457593 1.115107 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000335 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00030821 + Step Taken. Stepsize is 0.129051 + + Maximum Tolerance Cnvgd? + Gradient 0.003039 0.000300 NO + Displacement 0.088157 0.001200 NO + Energy change -0.000815 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.114560 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2469835220 -0.2685145860 -0.0442125105 + 2 C -0.0498268731 0.5611348932 -0.1093250975 + 3 N -1.2972432887 -0.1596497070 0.1348530815 + 4 H 1.9965170894 0.1961784800 0.5938651522 + 5 H 1.6825561988 -0.4423237299 -1.0254987128 + 6 H 1.0358905236 -1.2476651494 0.3909363273 + 7 H -0.1418354614 1.0494360230 -1.0782291410 + 8 H 0.0059946797 1.3668515273 0.6237588118 + 9 H -1.4062187079 -0.9121602583 -0.5347016701 + 10 H -1.2688208294 -0.5948899600 1.0489114997 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6770700727 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540868 + N ( 3) 2.552843 1.461233 + H ( 4) 1.088523 2.194355 3.344572 + H ( 5) 1.087592 2.201694 3.210222 1.768784 + H ( 6) 1.092085 2.168133 2.587058 1.746044 1.753009 + H ( 7) 2.176006 1.088889 2.066016 2.845435 2.357230 2.970212 + H ( 8) 2.158856 1.090737 2.065833 2.309448 2.967158 2.819679 + H ( 9) 2.773868 2.047277 1.013139 3.752424 3.162619 2.633110 + H ( 10) 2.762374 2.040552 1.012791 3.390470 3.610690 2.484098 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737633 + H ( 9) 2.396236 2.920663 + H ( 10) 2.915241 2.377885 1.620916 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000022 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.97E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0669287884 3.47E-02 + 2 -134.9316592657 1.34E-02 + 3 -135.0967514665 3.96E-03 + 4 -135.1185331459 2.85E-03 + 5 -135.1475784672 2.88E-04 + 6 -135.1478803138 5.82E-05 + 7 -135.1478950290 8.56E-06 + 8 -135.1478953766 3.13E-06 + 9 -135.1478954144 8.86E-07 + 10 -135.1478954184 1.12E-07 + 11 -135.1478954184 2.79E-08 + 12 -135.1478954182 6.31E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.99 s wall 26.55 s + SCF energy in the final basis set = -135.1478954182 + Total energy in the final basis set = -135.1478954182 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.502 + -0.481 -0.474 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.194 0.231 + 0.256 0.304 0.321 0.337 0.366 0.383 0.416 0.452 + 0.466 0.476 0.508 0.509 0.522 0.530 0.533 0.586 + 0.599 0.604 0.611 0.648 0.784 0.803 0.864 0.877 + 0.938 0.955 0.972 1.002 1.015 1.044 1.087 1.099 + 1.106 1.133 1.155 1.168 1.230 1.241 1.291 1.306 + 1.318 1.335 1.339 1.368 1.381 1.407 1.452 1.513 + 1.555 1.565 1.596 1.625 1.690 1.721 1.823 1.846 + 2.208 2.240 2.289 2.377 2.397 2.500 2.500 2.539 + 2.594 2.635 2.673 2.678 2.809 2.815 2.842 2.869 + 2.890 2.942 2.955 2.976 3.007 3.014 3.045 3.053 + 3.093 3.111 3.148 3.200 3.228 3.250 3.310 3.316 + 3.325 3.344 3.362 3.400 3.430 3.439 3.478 3.484 + 3.506 3.542 3.556 3.583 3.635 3.640 3.656 3.692 + 3.737 3.758 3.796 3.855 3.867 3.881 3.898 3.939 + 3.947 3.965 3.984 4.017 4.072 4.081 4.093 4.121 + 4.152 4.169 4.205 4.255 4.285 4.312 4.338 4.348 + 4.424 4.447 4.455 4.624 4.704 4.710 4.806 4.820 + 4.832 4.896 4.928 4.951 4.972 5.033 5.060 5.084 + 5.141 5.236 5.272 5.318 5.341 5.373 5.382 5.423 + 5.518 5.573 5.668 5.736 5.744 5.806 5.821 5.870 + 6.045 6.074 6.130 6.721 11.556 12.745 13.566 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.502 + -0.481 -0.474 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.194 0.231 + 0.256 0.304 0.321 0.337 0.366 0.383 0.416 0.452 + 0.466 0.476 0.508 0.509 0.522 0.530 0.533 0.586 + 0.599 0.604 0.611 0.648 0.784 0.803 0.864 0.877 + 0.938 0.955 0.972 1.002 1.015 1.044 1.087 1.099 + 1.106 1.133 1.155 1.168 1.230 1.241 1.291 1.306 + 1.318 1.335 1.339 1.368 1.381 1.407 1.452 1.513 + 1.555 1.565 1.596 1.625 1.690 1.721 1.823 1.846 + 2.208 2.240 2.289 2.377 2.397 2.500 2.500 2.539 + 2.594 2.635 2.673 2.678 2.809 2.815 2.842 2.869 + 2.890 2.942 2.955 2.976 3.007 3.014 3.045 3.053 + 3.093 3.111 3.148 3.200 3.228 3.250 3.310 3.316 + 3.325 3.344 3.362 3.400 3.430 3.439 3.478 3.484 + 3.506 3.542 3.556 3.583 3.635 3.640 3.656 3.692 + 3.737 3.758 3.796 3.855 3.867 3.881 3.898 3.939 + 3.947 3.965 3.984 4.017 4.072 4.081 4.093 4.121 + 4.152 4.169 4.205 4.255 4.285 4.312 4.338 4.348 + 4.424 4.447 4.455 4.624 4.704 4.710 4.806 4.820 + 4.832 4.896 4.928 4.951 4.972 5.033 5.060 5.084 + 5.141 5.236 5.272 5.318 5.341 5.373 5.382 5.423 + 5.518 5.573 5.668 5.736 5.744 5.806 5.821 5.870 + 6.045 6.074 6.130 6.721 11.556 12.745 13.566 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334427 0.000000 + 2 C -0.113228 0.000000 + 3 N -0.422479 0.000000 + 4 H 0.102169 0.000000 + 5 H 0.106606 0.000000 + 6 H 0.097370 0.000000 + 7 H 0.112612 0.000000 + 8 H 0.111475 0.000000 + 9 H 0.169840 0.000000 + 10 H 0.170062 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9671 Y -0.8356 Z 0.0902 + Tot 1.2813 + Quadrupole Moments (Debye-Ang) + XX -24.3688 XY 2.2267 YY -20.1522 + XZ 0.0178 YZ 0.0065 ZZ -19.1684 + Octopole Moments (Debye-Ang^2) + XXX 3.9922 XXY -3.3389 XYY -2.3939 + YYY -1.5021 XXZ -0.0062 XYZ 0.3785 + YYZ 0.2987 XZZ -2.4056 YZZ -0.8629 + ZZZ 0.6179 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.3188 XXXY 10.0797 XXYY -39.5957 + XYYY 4.7142 YYYY -61.0926 XXXZ 6.3484 + XXYZ 1.4409 XYYZ 2.3912 YYYZ 2.2676 + XXZZ -34.0204 XYZZ 2.5856 YYZZ -15.6414 + XZZZ 2.6174 YZZZ 1.1513 ZZZZ -38.6693 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0024414 -0.0006438 -0.0001984 -0.0012315 -0.0004507 -0.0000272 + 2 0.0038995 -0.0017446 0.0002319 -0.0015806 -0.0006486 -0.0006898 + 3 -0.0020879 -0.0026888 0.0007773 0.0023337 0.0005843 0.0003197 + 7 8 9 10 + 1 -0.0009409 0.0010563 -0.0001574 0.0001522 + 2 0.0002426 0.0003279 -0.0002929 0.0002545 + 3 0.0004726 0.0001936 0.0001273 -0.0000318 + Max gradient component = 3.899E-03 + RMS gradient = 1.298E-03 + Gradient time: CPU 5.93 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2469835220 -0.2685145860 -0.0442125105 + 2 C -0.0498268731 0.5611348932 -0.1093250975 + 3 N -1.2972432887 -0.1596497070 0.1348530815 + 4 H 1.9965170894 0.1961784800 0.5938651522 + 5 H 1.6825561988 -0.4423237299 -1.0254987128 + 6 H 1.0358905236 -1.2476651494 0.3909363273 + 7 H -0.1418354614 1.0494360230 -1.0782291410 + 8 H 0.0059946797 1.3668515273 0.6237588118 + 9 H -1.4062187079 -0.9121602583 -0.5347016701 + 10 H -1.2688208294 -0.5948899600 1.0489114997 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147895418 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -130.000 -130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013052 0.045048 0.071651 0.074157 0.081175 0.082902 + 0.115449 0.144956 0.159736 0.159989 0.160000 0.160335 + 0.195910 0.224085 0.290043 0.346491 0.347588 0.348515 + 0.348835 0.354118 0.372528 0.455195 0.457550 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00005732 + Step Taken. Stepsize is 0.039985 + + Maximum Tolerance Cnvgd? + Gradient 0.001630 0.000300 NO + Displacement 0.023238 0.001200 NO + Energy change -0.000192 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.040196 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2456683958 -0.2710649420 -0.0429874977 + 2 C -0.0496063268 0.5612876748 -0.1075166394 + 3 N -1.2972036554 -0.1586718367 0.1371587317 + 4 H 1.9961659545 0.1926339988 0.5952688325 + 5 H 1.6841574796 -0.4316978068 -1.0260990153 + 6 H 1.0351936283 -1.2530051753 0.3828472713 + 7 H -0.1354747712 1.0426979562 -1.0808095705 + 8 H 0.0002652073 1.3705729319 0.6208971699 + 9 H -1.4030401009 -0.9129090983 -0.5309212855 + 10 H -1.2721289581 -0.5914461697 1.0525197435 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6848401869 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541010 + N ( 3) 2.551722 1.461064 + H ( 4) 1.088868 2.194310 3.343586 + H ( 5) 1.088386 2.199034 3.211888 1.765212 + H ( 6) 1.090799 2.170001 2.588051 1.748846 1.755229 + H ( 7) 2.170393 1.089233 2.067934 2.841785 2.342626 2.963614 + H ( 8) 2.164890 1.089962 2.063012 2.317718 2.965851 2.830355 + H ( 9) 2.768700 2.045559 1.013117 3.747683 3.163472 2.625952 + H ( 10) 2.764432 2.041823 1.012822 3.391992 3.617431 2.491959 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738313 + H ( 9) 2.394472 2.917232 + H ( 10) 2.917791 2.377983 1.621037 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000022 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17814 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.97E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0673048365 3.47E-02 + 2 -134.9317805892 1.34E-02 + 3 -135.0968092595 3.96E-03 + 4 -135.1185702199 2.85E-03 + 5 -135.1476113674 2.88E-04 + 6 -135.1479131152 5.82E-05 + 7 -135.1479278181 8.54E-06 + 8 -135.1479281646 3.11E-06 + 9 -135.1479282019 8.87E-07 + 10 -135.1479282059 1.12E-07 + 11 -135.1479282059 2.75E-08 + 12 -135.1479282057 6.14E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 25.91 s + SCF energy in the final basis set = -135.1479282057 + Total energy in the final basis set = -135.1479282057 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.474 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.321 0.338 0.366 0.382 0.415 0.452 + 0.466 0.476 0.508 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.805 0.864 0.879 + 0.939 0.955 0.972 1.001 1.016 1.045 1.087 1.099 + 1.106 1.134 1.155 1.164 1.230 1.241 1.291 1.308 + 1.319 1.335 1.339 1.368 1.382 1.407 1.451 1.514 + 1.555 1.563 1.596 1.625 1.690 1.721 1.821 1.846 + 2.208 2.240 2.289 2.379 2.398 2.499 2.503 2.538 + 2.594 2.634 2.674 2.680 2.808 2.815 2.841 2.870 + 2.891 2.942 2.956 2.977 3.006 3.014 3.046 3.053 + 3.094 3.110 3.149 3.200 3.228 3.251 3.309 3.316 + 3.325 3.345 3.363 3.400 3.430 3.438 3.479 3.483 + 3.506 3.543 3.557 3.584 3.636 3.640 3.655 3.690 + 3.739 3.756 3.798 3.857 3.869 3.881 3.898 3.941 + 3.946 3.964 3.983 4.016 4.069 4.080 4.091 4.121 + 4.152 4.171 4.206 4.257 4.286 4.311 4.339 4.348 + 4.425 4.448 4.455 4.621 4.705 4.711 4.807 4.821 + 4.833 4.896 4.929 4.952 4.974 5.031 5.059 5.084 + 5.142 5.237 5.273 5.315 5.342 5.373 5.382 5.425 + 5.518 5.574 5.669 5.736 5.745 5.803 5.821 5.870 + 6.045 6.074 6.131 6.720 11.555 12.743 13.578 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.474 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.321 0.338 0.366 0.382 0.415 0.452 + 0.466 0.476 0.508 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.805 0.864 0.879 + 0.939 0.955 0.972 1.001 1.016 1.045 1.087 1.099 + 1.106 1.134 1.155 1.164 1.230 1.241 1.291 1.308 + 1.319 1.335 1.339 1.368 1.382 1.407 1.451 1.514 + 1.555 1.563 1.596 1.625 1.690 1.721 1.821 1.846 + 2.208 2.240 2.289 2.379 2.398 2.499 2.503 2.538 + 2.594 2.634 2.674 2.680 2.808 2.815 2.841 2.870 + 2.891 2.942 2.956 2.977 3.006 3.014 3.046 3.053 + 3.094 3.110 3.149 3.200 3.228 3.251 3.309 3.316 + 3.325 3.345 3.363 3.400 3.430 3.438 3.479 3.483 + 3.506 3.543 3.557 3.584 3.636 3.640 3.655 3.690 + 3.739 3.756 3.798 3.857 3.869 3.881 3.898 3.941 + 3.946 3.964 3.983 4.016 4.069 4.080 4.091 4.121 + 4.152 4.171 4.206 4.257 4.286 4.311 4.339 4.348 + 4.425 4.448 4.455 4.621 4.705 4.711 4.807 4.821 + 4.833 4.896 4.929 4.952 4.974 5.031 5.059 5.084 + 5.142 5.237 5.273 5.315 5.342 5.373 5.382 5.425 + 5.518 5.574 5.669 5.736 5.745 5.803 5.821 5.870 + 6.045 6.074 6.131 6.720 11.555 12.743 13.578 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334113 0.000000 + 2 C -0.113244 0.000000 + 3 N -0.422601 0.000000 + 4 H 0.101850 0.000000 + 5 H 0.105831 0.000000 + 6 H 0.098247 0.000000 + 7 H 0.112116 0.000000 + 8 H 0.111994 0.000000 + 9 H 0.169582 0.000000 + 10 H 0.170339 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9682 Y -0.8328 Z 0.0928 + Tot 1.2804 + Quadrupole Moments (Debye-Ang) + XX -24.3721 XY 2.2311 YY -20.1479 + XZ -0.0163 YZ 0.0044 ZZ -19.1693 + Octopole Moments (Debye-Ang^2) + XXX 4.0264 XXY -3.3089 XYY -2.3884 + YYY -1.4960 XXZ -0.0056 XYZ 0.3561 + YYZ 0.2984 XZZ -2.4136 YZZ -0.8399 + ZZZ 0.5635 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.2225 XXXY 10.1665 XXYY -39.6060 + XYYY 4.7469 YYYY -61.0329 XXXZ 6.3475 + XXYZ 1.3960 XYYZ 2.4121 YYYZ 2.2941 + XXZZ -34.0057 XYZZ 2.6311 YYZZ -15.6810 + XZZZ 2.6552 YZZZ 1.1263 ZZZZ -38.6579 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0013758 -0.0004891 0.0000696 -0.0009082 -0.0000673 -0.0000182 + 2 0.0020786 -0.0010345 0.0003213 -0.0011489 -0.0001757 -0.0001860 + 3 -0.0013606 -0.0018836 0.0012654 0.0018530 0.0001329 -0.0000331 + 7 8 9 10 + 1 -0.0002255 0.0002456 0.0000668 -0.0000494 + 2 0.0000380 0.0001049 -0.0001646 0.0001669 + 3 0.0000512 -0.0000753 0.0000531 -0.0000031 + Max gradient component = 2.079E-03 + RMS gradient = 8.265E-04 + Gradient time: CPU 5.94 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2456683958 -0.2710649420 -0.0429874977 + 2 C -0.0496063268 0.5612876748 -0.1075166394 + 3 N -1.2972036554 -0.1586718367 0.1371587317 + 4 H 1.9961659545 0.1926339988 0.5952688325 + 5 H 1.6841574796 -0.4316978068 -1.0260990153 + 6 H 1.0351936283 -1.2530051753 0.3828472713 + 7 H -0.1354747712 1.0426979562 -1.0808095705 + 8 H 0.0002652073 1.3705729319 0.6208971699 + 9 H -1.4030401009 -0.9129090983 -0.5309212855 + 10 H -1.2721289581 -0.5914461697 1.0525197435 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147928206 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -130.000 -130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014399 0.043264 0.071608 0.073048 0.078741 0.081752 + 0.115452 0.133090 0.159454 0.159986 0.160188 0.160349 + 0.188206 0.221898 0.289690 0.344159 0.347413 0.348315 + 0.348840 0.352065 0.372437 0.455193 0.457139 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000425 + Step Taken. Stepsize is 0.008105 + + Maximum Tolerance Cnvgd? + Gradient 0.000282 0.000300 YES + Displacement 0.004918 0.001200 NO + Energy change -0.000033 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006805 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2453725392 -0.2714484263 -0.0431982750 + 2 C -0.0495329438 0.5614150685 -0.1076675416 + 3 N -1.2970161016 -0.1585747343 0.1378600654 + 4 H 1.9960646299 0.1926517415 0.5947749325 + 5 H 1.6842482940 -0.4314493720 -1.0263722602 + 6 H 1.0349172378 -1.2526146965 0.3837315598 + 7 H -0.1336707563 1.0424192707 -1.0813691664 + 8 H -0.0013758408 1.3704030489 0.6210160119 + 9 H -1.4039561086 -0.9118653388 -0.5310697443 + 10 H -1.2710540966 -0.5925390288 1.0526521584 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6870491069 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540973 + N ( 3) 2.551326 1.461124 + H ( 4) 1.089008 2.194056 3.343129 + H ( 5) 1.088505 2.199044 3.212139 1.764894 + H ( 6) 1.090526 2.169841 2.587526 1.748468 1.756228 + H ( 7) 2.169287 1.089284 2.069367 2.840306 2.340971 2.962988 + H ( 8) 2.165927 1.089844 2.061528 2.318956 2.966798 2.830270 + H ( 9) 2.768952 2.045553 1.013089 3.748016 3.164353 2.626990 + H ( 10) 2.763402 2.042074 1.012839 3.391201 3.616919 2.490112 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738732 + H ( 9) 2.394929 2.916039 + H ( 10) 2.919037 2.377296 1.621051 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000021 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17814 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.97E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0673224935 3.47E-02 + 2 -134.9318016008 1.34E-02 + 3 -135.0968166247 3.96E-03 + 4 -135.1185719856 2.85E-03 + 5 -135.1476140064 2.88E-04 + 6 -135.1479158233 5.82E-05 + 7 -135.1479305263 8.54E-06 + 8 -135.1479308726 3.11E-06 + 9 -135.1479309098 8.88E-07 + 10 -135.1479309138 1.12E-07 + 11 -135.1479309138 2.74E-08 + 12 -135.1479309137 6.10E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 25.61 s + SCF energy in the final basis set = -135.1479309137 + Total energy in the final basis set = -135.1479309137 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.382 0.415 0.452 + 0.466 0.476 0.508 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.805 0.863 0.879 + 0.939 0.955 0.972 1.001 1.016 1.045 1.087 1.099 + 1.106 1.134 1.155 1.164 1.230 1.241 1.291 1.308 + 1.319 1.335 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.563 1.596 1.625 1.690 1.721 1.821 1.846 + 2.208 2.239 2.289 2.379 2.398 2.499 2.503 2.538 + 2.594 2.634 2.674 2.680 2.808 2.815 2.841 2.870 + 2.891 2.943 2.956 2.977 3.006 3.014 3.047 3.053 + 3.094 3.110 3.149 3.200 3.228 3.251 3.309 3.316 + 3.325 3.345 3.363 3.400 3.430 3.438 3.479 3.483 + 3.505 3.543 3.558 3.584 3.636 3.640 3.655 3.690 + 3.739 3.756 3.798 3.857 3.869 3.881 3.898 3.941 + 3.946 3.964 3.983 4.017 4.069 4.080 4.091 4.121 + 4.151 4.171 4.206 4.257 4.286 4.311 4.339 4.348 + 4.425 4.448 4.455 4.621 4.705 4.711 4.807 4.821 + 4.833 4.896 4.930 4.952 4.974 5.031 5.059 5.084 + 5.142 5.238 5.273 5.314 5.342 5.373 5.382 5.425 + 5.518 5.574 5.669 5.735 5.745 5.802 5.822 5.870 + 6.045 6.074 6.131 6.720 11.556 12.743 13.578 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.382 0.415 0.452 + 0.466 0.476 0.508 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.805 0.863 0.879 + 0.939 0.955 0.972 1.001 1.016 1.045 1.087 1.099 + 1.106 1.134 1.155 1.164 1.230 1.241 1.291 1.308 + 1.319 1.335 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.563 1.596 1.625 1.690 1.721 1.821 1.846 + 2.208 2.239 2.289 2.379 2.398 2.499 2.503 2.538 + 2.594 2.634 2.674 2.680 2.808 2.815 2.841 2.870 + 2.891 2.943 2.956 2.977 3.006 3.014 3.047 3.053 + 3.094 3.110 3.149 3.200 3.228 3.251 3.309 3.316 + 3.325 3.345 3.363 3.400 3.430 3.438 3.479 3.483 + 3.505 3.543 3.558 3.584 3.636 3.640 3.655 3.690 + 3.739 3.756 3.798 3.857 3.869 3.881 3.898 3.941 + 3.946 3.964 3.983 4.017 4.069 4.080 4.091 4.121 + 4.151 4.171 4.206 4.257 4.286 4.311 4.339 4.348 + 4.425 4.448 4.455 4.621 4.705 4.711 4.807 4.821 + 4.833 4.896 4.930 4.952 4.974 5.031 5.059 5.084 + 5.142 5.238 5.273 5.314 5.342 5.373 5.382 5.425 + 5.518 5.574 5.669 5.735 5.745 5.802 5.822 5.870 + 6.045 6.074 6.131 6.720 11.556 12.743 13.578 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333979 0.000000 + 2 C -0.113219 0.000000 + 3 N -0.422662 0.000000 + 4 H 0.101756 0.000000 + 5 H 0.105721 0.000000 + 6 H 0.098334 0.000000 + 7 H 0.112036 0.000000 + 8 H 0.112096 0.000000 + 9 H 0.169531 0.000000 + 10 H 0.170387 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9682 Y -0.8327 Z 0.0905 + Tot 1.2802 + Quadrupole Moments (Debye-Ang) + XX -24.3723 XY 2.2320 YY -20.1506 + XZ -0.0143 YZ -0.0010 ZZ -19.1664 + Octopole Moments (Debye-Ang^2) + XXX 4.0230 XXY -3.3097 XYY -2.3899 + YYY -1.4918 XXZ -0.0248 XYZ 0.3525 + YYZ 0.3029 XZZ -2.4101 YZZ -0.8403 + ZZZ 0.5561 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.1744 XXXY 10.1776 XXYY -39.6022 + XYYY 4.7483 YYYY -61.0392 XXXZ 6.3877 + XXYZ 1.3932 XYYZ 2.4136 YYYZ 2.2940 + XXZZ -34.0049 XYZZ 2.6365 YYZZ -15.6790 + XZZZ 2.6766 YZZZ 1.1266 ZZZZ -38.6694 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0011421 -0.0004393 0.0001316 -0.0008686 0.0000288 -0.0000093 + 2 0.0016949 -0.0008668 0.0003389 -0.0011172 -0.0000655 -0.0000024 + 3 -0.0014828 -0.0019643 0.0015449 0.0018720 0.0000478 0.0000261 + 7 8 9 10 + 1 0.0000217 -0.0000088 0.0000893 -0.0000876 + 2 0.0000288 0.0000031 -0.0001281 0.0001142 + 3 -0.0000378 -0.0000575 0.0000381 0.0000136 + Max gradient component = 1.964E-03 + RMS gradient = 8.014E-04 + Gradient time: CPU 6.12 s wall 6.35 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2453725392 -0.2714484263 -0.0431982750 + 2 C -0.0495329438 0.5614150685 -0.1076675416 + 3 N -1.2970161016 -0.1585747343 0.1378600654 + 4 H 1.9960646299 0.1926517415 0.5947749325 + 5 H 1.6842482940 -0.4314493720 -1.0263722602 + 6 H 1.0349172378 -1.2526146965 0.3837315598 + 7 H -0.1336707563 1.0424192707 -1.0813691664 + 8 H -0.0013758408 1.3704030489 0.6210160119 + 9 H -1.4039561086 -0.9118653388 -0.5310697443 + 10 H -1.2710540966 -0.5925390288 1.0526521584 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147930914 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -130.000 -130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014224 0.025440 0.071606 0.073540 0.078237 0.081703 + 0.115459 0.149733 0.159738 0.160092 0.160105 0.160453 + 0.199119 0.226477 0.290636 0.345285 0.347531 0.348352 + 0.348843 0.357423 0.373315 0.455212 0.457343 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000133 + Step Taken. Stepsize is 0.007262 + + Maximum Tolerance Cnvgd? + Gradient 0.000110 0.000300 YES + Displacement 0.004989 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006600 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2452999076 -0.2715937542 -0.0432158613 + 2 C -0.0495059671 0.5614274506 -0.1078271186 + 3 N -1.2969376838 -0.1584507193 0.1383933738 + 4 H 1.9960047970 0.1930559283 0.5944574706 + 5 H 1.6843509203 -0.4318453869 -1.0262647473 + 6 H 1.0349734556 -1.2521427320 0.3849729855 + 7 H -0.1334076415 1.0421233834 -1.0816816323 + 8 H -0.0017041498 1.3702981327 0.6209825442 + 9 H -1.4053802481 -0.9103590409 -0.5317945356 + 10 H -1.2696965370 -0.5941157290 1.0523352614 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6878650061 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540981 + N ( 3) 2.551226 1.461142 + H ( 4) 1.089075 2.193859 3.342906 + H ( 5) 1.088500 2.199177 3.212360 1.764758 + H ( 6) 1.090440 2.169789 2.587426 1.748160 1.756750 + H ( 7) 2.169124 1.089266 2.069725 2.839851 2.340919 2.963081 + H ( 8) 2.166100 1.089826 2.060969 2.318932 2.967141 2.829770 + H ( 9) 2.769988 2.045556 1.013054 3.749052 3.165425 2.629183 + H ( 10) 2.762148 2.042088 1.012836 3.390294 3.615703 2.487946 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738997 + H ( 9) 2.394259 2.915579 + H ( 10) 2.919325 2.377560 1.621076 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000021 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.97E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0673463097 3.47E-02 + 2 -134.9318164855 1.34E-02 + 3 -135.0968233169 3.96E-03 + 4 -135.1185746616 2.85E-03 + 5 -135.1476149803 2.88E-04 + 6 -135.1479168338 5.82E-05 + 7 -135.1479315344 8.53E-06 + 8 -135.1479318804 3.11E-06 + 9 -135.1479319176 8.88E-07 + 10 -135.1479319216 1.11E-07 + 11 -135.1479319216 2.73E-08 + 12 -135.1479319215 6.07E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 26.06 s + SCF energy in the final basis set = -135.1479319215 + Total energy in the final basis set = -135.1479319215 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.382 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.805 0.863 0.879 + 0.938 0.955 0.972 1.001 1.016 1.044 1.087 1.099 + 1.106 1.134 1.155 1.164 1.230 1.242 1.291 1.308 + 1.319 1.335 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.625 1.690 1.721 1.820 1.846 + 2.208 2.239 2.289 2.379 2.398 2.499 2.503 2.538 + 2.594 2.634 2.674 2.680 2.808 2.815 2.841 2.869 + 2.891 2.943 2.956 2.977 3.006 3.014 3.047 3.053 + 3.094 3.110 3.149 3.200 3.227 3.252 3.309 3.316 + 3.325 3.345 3.363 3.400 3.430 3.438 3.479 3.483 + 3.505 3.543 3.558 3.585 3.636 3.640 3.656 3.690 + 3.739 3.757 3.798 3.857 3.869 3.881 3.898 3.941 + 3.945 3.964 3.983 4.017 4.069 4.080 4.091 4.121 + 4.151 4.171 4.206 4.257 4.286 4.311 4.339 4.348 + 4.425 4.448 4.455 4.621 4.705 4.710 4.808 4.821 + 4.833 4.896 4.930 4.952 4.974 5.032 5.059 5.083 + 5.142 5.238 5.273 5.314 5.341 5.374 5.382 5.425 + 5.518 5.574 5.669 5.735 5.745 5.802 5.822 5.870 + 6.045 6.074 6.131 6.720 11.557 12.744 13.578 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.382 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.805 0.863 0.879 + 0.938 0.955 0.972 1.001 1.016 1.044 1.087 1.099 + 1.106 1.134 1.155 1.164 1.230 1.242 1.291 1.308 + 1.319 1.335 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.625 1.690 1.721 1.820 1.846 + 2.208 2.239 2.289 2.379 2.398 2.499 2.503 2.538 + 2.594 2.634 2.674 2.680 2.808 2.815 2.841 2.869 + 2.891 2.943 2.956 2.977 3.006 3.014 3.047 3.053 + 3.094 3.110 3.149 3.200 3.227 3.252 3.309 3.316 + 3.325 3.345 3.363 3.400 3.430 3.438 3.479 3.483 + 3.505 3.543 3.558 3.585 3.636 3.640 3.656 3.690 + 3.739 3.757 3.798 3.857 3.869 3.881 3.898 3.941 + 3.945 3.964 3.983 4.017 4.069 4.080 4.091 4.121 + 4.151 4.171 4.206 4.257 4.286 4.311 4.339 4.348 + 4.425 4.448 4.455 4.621 4.705 4.710 4.808 4.821 + 4.833 4.896 4.930 4.952 4.974 5.032 5.059 5.083 + 5.142 5.238 5.273 5.314 5.341 5.374 5.382 5.425 + 5.518 5.574 5.669 5.735 5.745 5.802 5.822 5.870 + 6.045 6.074 6.131 6.720 11.557 12.744 13.578 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333882 0.000000 + 2 C -0.113244 0.000000 + 3 N -0.422680 0.000000 + 4 H 0.101707 0.000000 + 5 H 0.105689 0.000000 + 6 H 0.098339 0.000000 + 7 H 0.112042 0.000000 + 8 H 0.112119 0.000000 + 9 H 0.169541 0.000000 + 10 H 0.170369 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9679 Y -0.8332 Z 0.0871 + Tot 1.2801 + Quadrupole Moments (Debye-Ang) + XX -24.3710 XY 2.2333 YY -20.1535 + XZ -0.0061 YZ -0.0057 ZZ -19.1649 + Octopole Moments (Debye-Ang^2) + XXX 4.0167 XXY -3.3136 XYY -2.3894 + YYY -1.4889 XXZ -0.0493 XYZ 0.3528 + YYZ 0.3061 XZZ -2.4076 YZZ -0.8434 + ZZZ 0.5453 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.1543 XXXY 10.1887 XXYY -39.6004 + XYYY 4.7487 YYYY -61.0427 XXXZ 6.4240 + XXYZ 1.3948 XYYZ 2.4120 YYYZ 2.2925 + XXZZ -34.0095 XYZZ 2.6398 YYZZ -15.6741 + XZZZ 2.6889 YZZZ 1.1292 ZZZZ -38.6786 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0010656 -0.0004212 0.0001479 -0.0008555 0.0000638 -0.0000004 + 2 0.0015315 -0.0007991 0.0003463 -0.0011107 -0.0000074 0.0000720 + 3 -0.0015846 -0.0020502 0.0016518 0.0018972 0.0000441 0.0000872 + 7 8 9 10 + 1 0.0000812 -0.0000897 0.0000892 -0.0000807 + 2 0.0000110 -0.0000404 -0.0000991 0.0000958 + 3 -0.0000557 -0.0000268 0.0000263 0.0000106 + Max gradient component = 2.050E-03 + RMS gradient = 8.066E-04 + Gradient time: CPU 5.94 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2452999076 -0.2715937542 -0.0432158613 + 2 C -0.0495059671 0.5614274506 -0.1078271186 + 3 N -1.2969376838 -0.1584507193 0.1383933738 + 4 H 1.9960047970 0.1930559283 0.5944574706 + 5 H 1.6843509203 -0.4318453869 -1.0262647473 + 6 H 1.0349734556 -1.2521427320 0.3849729855 + 7 H -0.1334076415 1.0421233834 -1.0816816323 + 8 H -0.0017041498 1.3702981327 0.6209825442 + 9 H -1.4053802481 -0.9103590409 -0.5317945356 + 10 H -1.2696965370 -0.5941157290 1.0523352614 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147931921 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -130.000 -130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.009082 0.014857 0.071624 0.074719 0.081460 0.088452 + 0.115584 0.155248 0.159950 0.160037 0.160401 0.161866 + 0.205425 0.231527 0.290745 0.347126 0.347871 0.348794 + 0.349120 0.358785 0.375169 0.455099 0.457926 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000173 + Step Taken. Stepsize is 0.013147 + + Maximum Tolerance Cnvgd? + Gradient 0.000136 0.000300 YES + Displacement 0.008484 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.012117 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2453119364 -0.2716785818 -0.0429465425 + 2 C -0.0494615131 0.5614058792 -0.1079260468 + 3 N -1.2968777459 -0.1582390125 0.1393752687 + 4 H 1.9960173779 0.1938557868 0.5941758881 + 5 H 1.6845188735 -0.4324702899 -1.0258006320 + 6 H 1.0352543168 -1.2515574286 0.3867728010 + 7 H -0.1336507069 1.0411742501 -1.0821665594 + 8 H -0.0015004844 1.3706234191 0.6204917257 + 9 H -1.4081486678 -0.9074700327 -0.5332587625 + 10 H -1.2674665335 -0.5972464570 1.0516406003 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6872415626 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541003 + N ( 3) 2.551242 1.461196 + H ( 4) 1.089131 2.193633 3.342749 + H ( 5) 1.088466 2.199312 3.212719 1.764551 + H ( 6) 1.090388 2.169832 2.587545 1.747942 1.757217 + H ( 7) 2.169124 1.089225 2.069747 2.839641 2.341057 2.963231 + H ( 8) 2.166067 1.089828 2.060800 2.318524 2.967168 2.829367 + H ( 9) 2.772272 2.045614 1.012998 3.751316 3.167462 2.633453 + H ( 10) 2.760103 2.042206 1.012828 3.389018 3.613465 2.484491 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739266 + H ( 9) 2.392250 2.915392 + H ( 10) 2.919434 2.379301 1.621091 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000021 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0673025344 3.47E-02 + 2 -134.9318321389 1.34E-02 + 3 -135.0968323119 3.96E-03 + 4 -135.1185782193 2.85E-03 + 5 -135.1476161297 2.88E-04 + 6 -135.1479180678 5.82E-05 + 7 -135.1479327648 8.53E-06 + 8 -135.1479331106 3.11E-06 + 9 -135.1479331477 8.88E-07 + 10 -135.1479331517 1.11E-07 + 11 -135.1479331518 2.72E-08 + 12 -135.1479331516 5.99E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.14 s wall 26.08 s + SCF energy in the final basis set = -135.1479331516 + Total energy in the final basis set = -135.1479331516 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.382 0.416 0.452 + 0.466 0.476 0.508 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.805 0.863 0.879 + 0.938 0.955 0.972 1.001 1.016 1.044 1.087 1.099 + 1.106 1.134 1.155 1.164 1.230 1.242 1.292 1.307 + 1.319 1.335 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.625 1.690 1.721 1.820 1.846 + 2.208 2.239 2.289 2.380 2.398 2.499 2.503 2.538 + 2.594 2.633 2.674 2.681 2.808 2.815 2.841 2.869 + 2.891 2.943 2.956 2.977 3.006 3.014 3.047 3.052 + 3.094 3.110 3.149 3.199 3.227 3.252 3.309 3.316 + 3.325 3.345 3.363 3.400 3.430 3.439 3.479 3.482 + 3.505 3.543 3.558 3.585 3.636 3.640 3.656 3.689 + 3.738 3.758 3.798 3.857 3.869 3.881 3.899 3.941 + 3.945 3.964 3.983 4.017 4.069 4.080 4.091 4.121 + 4.151 4.171 4.206 4.257 4.286 4.311 4.339 4.348 + 4.426 4.447 4.455 4.621 4.705 4.710 4.808 4.821 + 4.834 4.896 4.930 4.952 4.974 5.032 5.059 5.083 + 5.142 5.238 5.273 5.314 5.341 5.374 5.382 5.425 + 5.518 5.574 5.669 5.735 5.745 5.802 5.821 5.871 + 6.045 6.074 6.131 6.721 11.557 12.744 13.577 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.382 0.416 0.452 + 0.466 0.476 0.508 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.805 0.863 0.879 + 0.938 0.955 0.972 1.001 1.016 1.044 1.087 1.099 + 1.106 1.134 1.155 1.164 1.230 1.242 1.292 1.307 + 1.319 1.335 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.625 1.690 1.721 1.820 1.846 + 2.208 2.239 2.289 2.380 2.398 2.499 2.503 2.538 + 2.594 2.633 2.674 2.681 2.808 2.815 2.841 2.869 + 2.891 2.943 2.956 2.977 3.006 3.014 3.047 3.052 + 3.094 3.110 3.149 3.199 3.227 3.252 3.309 3.316 + 3.325 3.345 3.363 3.400 3.430 3.439 3.479 3.482 + 3.505 3.543 3.558 3.585 3.636 3.640 3.656 3.689 + 3.738 3.758 3.798 3.857 3.869 3.881 3.899 3.941 + 3.945 3.964 3.983 4.017 4.069 4.080 4.091 4.121 + 4.151 4.171 4.206 4.257 4.286 4.311 4.339 4.348 + 4.426 4.447 4.455 4.621 4.705 4.710 4.808 4.821 + 4.834 4.896 4.930 4.952 4.974 5.032 5.059 5.083 + 5.142 5.238 5.273 5.314 5.341 5.374 5.382 5.425 + 5.518 5.574 5.669 5.735 5.745 5.802 5.821 5.871 + 6.045 6.074 6.131 6.721 11.557 12.744 13.577 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333735 0.000000 + 2 C -0.113289 0.000000 + 3 N -0.422709 0.000000 + 4 H 0.101660 0.000000 + 5 H 0.105643 0.000000 + 6 H 0.098324 0.000000 + 7 H 0.112082 0.000000 + 8 H 0.112124 0.000000 + 9 H 0.169597 0.000000 + 10 H 0.170303 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9672 Y -0.8343 Z 0.0804 + Tot 1.2798 + Quadrupole Moments (Debye-Ang) + XX -24.3671 XY 2.2367 YY -20.1574 + XZ 0.0111 YZ -0.0131 ZZ -19.1641 + Octopole Moments (Debye-Ang^2) + XXX 4.0026 XXY -3.3221 XYY -2.3873 + YYY -1.4853 XXZ -0.0954 XYZ 0.3560 + YYZ 0.3094 XZZ -2.4048 YZZ -0.8505 + ZZZ 0.5179 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.1367 XXXY 10.2090 XXYY -39.5995 + XYYY 4.7457 YYYY -61.0442 XXXZ 6.4870 + XXYZ 1.3983 XYYZ 2.4067 YYYZ 2.2914 + XXZZ -34.0218 XYZZ 2.6455 YYZZ -15.6662 + XZZZ 2.7052 YZZZ 1.1342 ZZZZ -38.6922 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0010071 -0.0003894 0.0001410 -0.0008409 0.0000914 0.0000072 + 2 0.0013897 -0.0007137 0.0003383 -0.0010983 0.0000534 0.0001228 + 3 -0.0016690 -0.0021309 0.0017318 0.0019115 0.0000614 0.0001525 + 7 8 9 10 + 1 0.0001010 -0.0001214 0.0000671 -0.0000631 + 2 -0.0000251 -0.0000635 -0.0000679 0.0000644 + 3 -0.0000642 0.0000036 0.0000064 -0.0000032 + Max gradient component = 2.131E-03 + RMS gradient = 8.111E-04 + Gradient time: CPU 6.06 s wall 6.30 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2453119364 -0.2716785818 -0.0429465425 + 2 C -0.0494615131 0.5614058792 -0.1079260468 + 3 N -1.2968777459 -0.1582390125 0.1393752687 + 4 H 1.9960173779 0.1938557868 0.5941758881 + 5 H 1.6845188735 -0.4324702899 -1.0258006320 + 6 H 1.0352543168 -1.2515574286 0.3867728010 + 7 H -0.1336507069 1.0411742501 -1.0821665594 + 8 H -0.0015004844 1.3706234191 0.6204917257 + 9 H -1.4081486678 -0.9074700327 -0.5332587625 + 10 H -1.2674665335 -0.5972464570 1.0516406003 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147933152 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -130.000 -130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.005161 0.015050 0.071634 0.074796 0.081489 0.096043 + 0.115584 0.152007 0.159827 0.160064 0.160491 0.161751 + 0.200984 0.227321 0.290376 0.347317 0.347886 0.348821 + 0.349918 0.355949 0.373740 0.455091 0.457791 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000128 + Step Taken. Stepsize is 0.013410 + + Maximum Tolerance Cnvgd? + Gradient 0.000132 0.000300 YES + Displacement 0.008259 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.011964 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2454249387 -0.2715972384 -0.0424169777 + 2 C -0.0494436455 0.5613535154 -0.1078119557 + 3 N -1.2968404456 -0.1580350834 0.1403569277 + 4 H 1.9961870265 0.1945838679 0.5941534790 + 5 H 1.6845427767 -0.4330366947 -1.0251793570 + 6 H 1.0356182547 -1.2512427205 0.3880113950 + 7 H -0.1343134058 1.0399164910 -1.0825499902 + 8 H -0.0009611908 1.3714325750 0.6196312276 + 9 H -1.4107395705 -0.9045661729 -0.5347556443 + 10 H -1.2654778852 -0.6004110067 1.0509186360 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6863516372 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541028 + N ( 3) 2.551356 1.461200 + H ( 4) 1.089124 2.193600 3.342798 + H ( 5) 1.088443 2.199337 3.212903 1.764446 + H ( 6) 1.090409 2.169955 2.587817 1.748028 1.757177 + H ( 7) 2.169245 1.089192 2.069314 2.839886 2.341179 2.963225 + H ( 8) 2.165949 1.089840 2.061135 2.318237 2.966890 2.829588 + H ( 9) 2.774573 2.045563 1.012946 3.753627 3.169168 2.637489 + H ( 10) 2.758285 2.042325 1.012819 3.388083 3.611207 2.481546 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739283 + H ( 9) 2.389635 2.915520 + H ( 10) 2.919229 2.381843 1.621103 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000021 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0672961197 3.47E-02 + 2 -134.9318432825 1.34E-02 + 3 -135.0968384328 3.96E-03 + 4 -135.1185815683 2.85E-03 + 5 -135.1476170259 2.88E-04 + 6 -135.1479189421 5.82E-05 + 7 -135.1479336368 8.53E-06 + 8 -135.1479339823 3.11E-06 + 9 -135.1479340194 8.87E-07 + 10 -135.1479340234 1.11E-07 + 11 -135.1479340234 2.70E-08 + 12 -135.1479340233 5.90E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.24 s wall 25.70 s + SCF energy in the final basis set = -135.1479340233 + Total energy in the final basis set = -135.1479340233 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.382 0.416 0.452 + 0.466 0.475 0.508 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.805 0.863 0.879 + 0.938 0.955 0.972 1.001 1.016 1.043 1.088 1.099 + 1.106 1.134 1.155 1.164 1.230 1.242 1.292 1.308 + 1.318 1.335 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.625 1.690 1.720 1.820 1.846 + 2.208 2.239 2.288 2.380 2.398 2.499 2.503 2.538 + 2.594 2.633 2.674 2.681 2.808 2.815 2.841 2.869 + 2.892 2.943 2.956 2.977 3.006 3.014 3.047 3.052 + 3.094 3.111 3.149 3.199 3.227 3.252 3.310 3.316 + 3.324 3.345 3.363 3.399 3.430 3.439 3.479 3.482 + 3.506 3.543 3.558 3.585 3.635 3.640 3.656 3.689 + 3.738 3.759 3.798 3.857 3.869 3.881 3.899 3.940 + 3.945 3.964 3.984 4.017 4.069 4.081 4.091 4.120 + 4.151 4.171 4.206 4.256 4.287 4.311 4.339 4.347 + 4.426 4.447 4.455 4.621 4.704 4.710 4.807 4.821 + 4.835 4.895 4.930 4.952 4.974 5.032 5.059 5.083 + 5.142 5.238 5.273 5.314 5.341 5.374 5.382 5.425 + 5.518 5.574 5.670 5.735 5.745 5.802 5.821 5.871 + 6.045 6.074 6.131 6.721 11.557 12.745 13.577 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.382 0.416 0.452 + 0.466 0.475 0.508 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.805 0.863 0.879 + 0.938 0.955 0.972 1.001 1.016 1.043 1.088 1.099 + 1.106 1.134 1.155 1.164 1.230 1.242 1.292 1.308 + 1.318 1.335 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.625 1.690 1.720 1.820 1.846 + 2.208 2.239 2.288 2.380 2.398 2.499 2.503 2.538 + 2.594 2.633 2.674 2.681 2.808 2.815 2.841 2.869 + 2.892 2.943 2.956 2.977 3.006 3.014 3.047 3.052 + 3.094 3.111 3.149 3.199 3.227 3.252 3.310 3.316 + 3.324 3.345 3.363 3.399 3.430 3.439 3.479 3.482 + 3.506 3.543 3.558 3.585 3.635 3.640 3.656 3.689 + 3.738 3.759 3.798 3.857 3.869 3.881 3.899 3.940 + 3.945 3.964 3.984 4.017 4.069 4.081 4.091 4.120 + 4.151 4.171 4.206 4.256 4.287 4.311 4.339 4.347 + 4.426 4.447 4.455 4.621 4.704 4.710 4.807 4.821 + 4.835 4.895 4.930 4.952 4.974 5.032 5.059 5.083 + 5.142 5.238 5.273 5.314 5.341 5.374 5.382 5.425 + 5.518 5.574 5.670 5.735 5.745 5.802 5.821 5.871 + 6.045 6.074 6.131 6.721 11.557 12.745 13.577 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333640 0.000000 + 2 C -0.113330 0.000000 + 3 N -0.422710 0.000000 + 4 H 0.101667 0.000000 + 5 H 0.105601 0.000000 + 6 H 0.098290 0.000000 + 7 H 0.112123 0.000000 + 8 H 0.112108 0.000000 + 9 H 0.169669 0.000000 + 10 H 0.170222 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9662 Y -0.8356 Z 0.0737 + Tot 1.2796 + Quadrupole Moments (Debye-Ang) + XX -24.3625 XY 2.2400 YY -20.1599 + XZ 0.0288 YZ -0.0190 ZZ -19.1651 + Octopole Moments (Debye-Ang^2) + XXX 3.9880 XXY -3.3306 XYY -2.3844 + YYY -1.4833 XXZ -0.1402 XYZ 0.3611 + YYZ 0.3101 XZZ -2.4037 YZZ -0.8588 + ZZZ 0.4844 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.1263 XXXY 10.2276 XXYY -39.5999 + XYYY 4.7404 YYYY -61.0411 XXXZ 6.5465 + XXYZ 1.4021 XYYZ 2.3987 YYYZ 2.2918 + XXZZ -34.0357 XYZZ 2.6513 YYZZ -15.6600 + XZZZ 2.7166 YZZZ 1.1389 ZZZZ -38.7025 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0010160 -0.0003837 0.0001282 -0.0008345 0.0000890 0.0000087 + 2 0.0013896 -0.0006960 0.0003336 -0.0010896 0.0000601 0.0001075 + 3 -0.0016510 -0.0021251 0.0017334 0.0018987 0.0000810 0.0001613 + 7 8 9 10 + 1 0.0000677 -0.0000939 0.0000428 -0.0000403 + 2 -0.0000571 -0.0000451 -0.0000423 0.0000393 + 3 -0.0000593 -0.0000015 -0.0000153 -0.0000222 + Max gradient component = 2.125E-03 + RMS gradient = 8.071E-04 + Gradient time: CPU 5.98 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2454249387 -0.2715972384 -0.0424169777 + 2 C -0.0494436455 0.5613535154 -0.1078119557 + 3 N -1.2968404456 -0.1580350834 0.1403569277 + 4 H 1.9961870265 0.1945838679 0.5941534790 + 5 H 1.6845427767 -0.4330366947 -1.0251793570 + 6 H 1.0356182547 -1.2512427205 0.3880113950 + 7 H -0.1343134058 1.0399164910 -1.0825499902 + 8 H -0.0009611908 1.3714325750 0.6196312276 + 9 H -1.4107395705 -0.9045661729 -0.5347556443 + 10 H -1.2654778852 -0.6004110067 1.0509186360 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147934023 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -130.000 -130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004327 0.015002 0.071630 0.074032 0.081227 0.083684 + 0.115578 0.144597 0.159597 0.160074 0.160276 0.160615 + 0.195657 0.224365 0.290434 0.345683 0.347495 0.348415 + 0.348842 0.354870 0.374028 0.455121 0.457539 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.007663 + + Maximum Tolerance Cnvgd? + Gradient 0.000132 0.000300 YES + Displacement 0.005125 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541028 + N ( 3) 2.551356 1.461200 + H ( 4) 1.089124 2.193600 3.342798 + H ( 5) 1.088443 2.199337 3.212903 1.764446 + H ( 6) 1.090409 2.169955 2.587817 1.748028 1.757177 + H ( 7) 2.169245 1.089192 2.069314 2.839886 2.341179 2.963225 + H ( 8) 2.165949 1.089840 2.061135 2.318237 2.966890 2.829588 + H ( 9) 2.774573 2.045563 1.012946 3.753627 3.169168 2.637489 + H ( 10) 2.758285 2.042325 1.012819 3.388083 3.611207 2.481546 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739283 + H ( 9) 2.389635 2.915520 + H ( 10) 2.919229 2.381843 1.621103 + + Final energy is -135.147934023277 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2454249387 -0.2715972384 -0.0424169777 + 2 C -0.0494436455 0.5613535154 -0.1078119557 + 3 N -1.2968404456 -0.1580350834 0.1403569277 + 4 H 1.9961870265 0.1945838679 0.5941534790 + 5 H 1.6845427767 -0.4330366947 -1.0251793570 + 6 H 1.0356182547 -1.2512427205 0.3880113950 + 7 H -0.1343134058 1.0399164910 -1.0825499902 + 8 H -0.0009611908 1.3714325750 0.6196312276 + 9 H -1.4107395705 -0.9045661729 -0.5347556443 + 10 H -1.2654778852 -0.6004110067 1.0509186360 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089192 +H 1 1.089840 2 105.915321 +N 1 1.461200 2 107.565104 3 -114.027867 0 +H 4 1.012819 1 109.955727 2 178.663256 0 +H 4 1.012946 1 110.220621 2 -64.460046 0 +C 1 1.541028 2 109.934080 3 118.368599 0 +H 7 1.088443 1 112.386165 2 14.574297 0 +H 7 1.089124 1 111.879735 2 -107.453609 0 +H 7 1.090409 1 109.918671 2 134.260597 0 +$end + +PES scan, value: -130.0000 energy: -135.1479340233 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541028 + N ( 3) 2.551356 1.461200 + H ( 4) 1.089124 2.193600 3.342798 + H ( 5) 1.088443 2.199337 3.212903 1.764446 + H ( 6) 1.090409 2.169955 2.587817 1.748028 1.757177 + H ( 7) 2.169245 1.089192 2.069314 2.839886 2.341179 2.963225 + H ( 8) 2.165949 1.089840 2.061135 2.318237 2.966890 2.829588 + H ( 9) 2.774573 2.045563 1.012946 3.753627 3.169168 2.637489 + H ( 10) 2.758285 2.042325 1.012819 3.388083 3.611207 2.481546 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739283 + H ( 9) 2.389635 2.915520 + H ( 10) 2.919229 2.381843 1.621103 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000021 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0672961175 3.47E-02 + 2 -134.9318432803 1.34E-02 + 3 -135.0968384306 3.96E-03 + 4 -135.1185815661 2.85E-03 + 5 -135.1476170237 2.88E-04 + 6 -135.1479189400 5.82E-05 + 7 -135.1479336346 8.53E-06 + 8 -135.1479339802 3.11E-06 + 9 -135.1479340173 8.87E-07 + 10 -135.1479340213 1.11E-07 + 11 -135.1479340213 2.70E-08 + 12 -135.1479340211 5.90E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.04 s wall 24.31 s + SCF energy in the final basis set = -135.1479340211 + Total energy in the final basis set = -135.1479340211 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.382 0.416 0.452 + 0.466 0.475 0.508 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.805 0.863 0.879 + 0.938 0.955 0.972 1.001 1.016 1.043 1.088 1.099 + 1.106 1.134 1.155 1.164 1.230 1.242 1.292 1.308 + 1.318 1.335 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.625 1.690 1.720 1.820 1.846 + 2.208 2.239 2.288 2.380 2.398 2.499 2.503 2.538 + 2.594 2.633 2.674 2.681 2.808 2.815 2.841 2.869 + 2.892 2.943 2.956 2.977 3.006 3.014 3.047 3.052 + 3.094 3.111 3.149 3.199 3.227 3.252 3.310 3.316 + 3.324 3.345 3.363 3.399 3.430 3.439 3.479 3.482 + 3.506 3.543 3.558 3.585 3.635 3.640 3.656 3.689 + 3.738 3.759 3.798 3.857 3.869 3.881 3.899 3.940 + 3.945 3.964 3.984 4.017 4.069 4.081 4.091 4.120 + 4.151 4.171 4.206 4.256 4.287 4.311 4.339 4.347 + 4.426 4.447 4.455 4.621 4.704 4.710 4.807 4.821 + 4.835 4.895 4.930 4.952 4.974 5.032 5.059 5.083 + 5.142 5.238 5.273 5.314 5.341 5.374 5.382 5.425 + 5.518 5.574 5.670 5.735 5.745 5.802 5.821 5.871 + 6.045 6.074 6.131 6.721 11.557 12.745 13.577 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.382 0.416 0.452 + 0.466 0.475 0.508 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.805 0.863 0.879 + 0.938 0.955 0.972 1.001 1.016 1.043 1.088 1.099 + 1.106 1.134 1.155 1.164 1.230 1.242 1.292 1.308 + 1.318 1.335 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.625 1.690 1.720 1.820 1.846 + 2.208 2.239 2.288 2.380 2.398 2.499 2.503 2.538 + 2.594 2.633 2.674 2.681 2.808 2.815 2.841 2.869 + 2.892 2.943 2.956 2.977 3.006 3.014 3.047 3.052 + 3.094 3.111 3.149 3.199 3.227 3.252 3.310 3.316 + 3.324 3.345 3.363 3.399 3.430 3.439 3.479 3.482 + 3.506 3.543 3.558 3.585 3.635 3.640 3.656 3.689 + 3.738 3.759 3.798 3.857 3.869 3.881 3.899 3.940 + 3.945 3.964 3.984 4.017 4.069 4.081 4.091 4.120 + 4.151 4.171 4.206 4.256 4.287 4.311 4.339 4.347 + 4.426 4.447 4.455 4.621 4.704 4.710 4.807 4.821 + 4.835 4.895 4.930 4.952 4.974 5.032 5.059 5.083 + 5.142 5.238 5.273 5.314 5.341 5.374 5.382 5.425 + 5.518 5.574 5.670 5.735 5.745 5.802 5.821 5.871 + 6.045 6.074 6.131 6.721 11.557 12.745 13.577 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333640 0.000000 + 2 C -0.113330 0.000000 + 3 N -0.422710 0.000000 + 4 H 0.101667 0.000000 + 5 H 0.105601 0.000000 + 6 H 0.098290 0.000000 + 7 H 0.112123 0.000000 + 8 H 0.112108 0.000000 + 9 H 0.169669 0.000000 + 10 H 0.170222 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9662 Y -0.8356 Z 0.0737 + Tot 1.2796 + Quadrupole Moments (Debye-Ang) + XX -24.3625 XY 2.2400 YY -20.1599 + XZ 0.0288 YZ -0.0190 ZZ -19.1651 + Octopole Moments (Debye-Ang^2) + XXX 3.9880 XXY -3.3306 XYY -2.3844 + YYY -1.4833 XXZ -0.1402 XYZ 0.3611 + YYZ 0.3101 XZZ -2.4037 YZZ -0.8588 + ZZZ 0.4844 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.1263 XXXY 10.2276 XXYY -39.5999 + XYYY 4.7404 YYYY -61.0411 XXXZ 6.5465 + XXYZ 1.4021 XYYZ 2.3987 YYYZ 2.2918 + XXZZ -34.0357 XYZZ 2.6513 YYZZ -15.6600 + XZZZ 2.7166 YZZZ 1.1389 ZZZZ -38.7025 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0010160 -0.0003837 0.0001282 -0.0008345 0.0000890 0.0000087 + 2 0.0013896 -0.0006960 0.0003336 -0.0010896 0.0000601 0.0001075 + 3 -0.0016510 -0.0021251 0.0017334 0.0018987 0.0000810 0.0001613 + 7 8 9 10 + 1 0.0000677 -0.0000939 0.0000428 -0.0000403 + 2 -0.0000571 -0.0000451 -0.0000423 0.0000393 + 3 -0.0000593 -0.0000015 -0.0000153 -0.0000222 + Max gradient component = 2.125E-03 + RMS gradient = 8.071E-04 + Gradient time: CPU 6.01 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2454249387 -0.2715972384 -0.0424169777 + 2 C -0.0494436455 0.5613535154 -0.1078119557 + 3 N -1.2968404456 -0.1580350834 0.1403569277 + 4 H 1.9961870265 0.1945838679 0.5941534790 + 5 H 1.6845427767 -0.4330366947 -1.0251793570 + 6 H 1.0356182547 -1.2512427205 0.3880113950 + 7 H -0.1343134058 1.0399164910 -1.0825499902 + 8 H -0.0009611908 1.3714325750 0.6196312276 + 9 H -1.4107395705 -0.9045661729 -0.5347556443 + 10 H -1.2654778852 -0.6004110067 1.0509186360 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147934021 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -130.000 -120.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053761 0.071771 0.074938 0.081031 + 0.082790 0.115619 0.136768 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220165 0.284280 0.347654 0.348311 + 0.349062 0.349141 0.349931 0.368145 0.454829 0.455037 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01646202 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01362033 + Step Taken. Stepsize is 0.171937 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171928 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.295630 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2507478837 -0.2585698372 -0.0687157798 + 2 C -0.0526392275 0.5599841701 -0.1455245953 + 3 N -1.2874905630 -0.1581433642 0.1618601478 + 4 H 1.9453496114 0.1519812722 0.6627662146 + 5 H 1.7333295950 -0.4209464842 -1.0307249651 + 6 H 1.0094649189 -1.2378330231 0.3459651994 + 7 H -0.1250093793 1.0622713819 -1.1092788751 + 8 H -0.0246544286 1.3512264498 0.6034356446 + 9 H -1.4253961867 -0.9153593581 -0.4966839488 + 10 H -1.2197053706 -0.5862136744 1.0772586983 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7330856536 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541022 + N ( 3) 2.550668 1.461181 + H ( 4) 1.089077 2.193572 3.286083 + H ( 5) 1.088445 2.221596 3.258325 1.800309 + H ( 6) 1.090474 2.145175 2.544726 1.705235 1.756861 + H ( 7) 2.172579 1.089198 2.111059 2.873179 2.378977 2.948771 + H ( 8) 2.160991 1.089857 2.016914 2.307081 2.983553 2.799808 + H ( 9) 2.788598 2.045584 1.012953 3.720950 3.241480 2.596651 + H ( 10) 2.742945 2.042306 1.012815 3.276326 3.631986 2.434871 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739815 + H ( 9) 2.444852 2.882664 + H ( 10) 2.949035 2.325151 1.621093 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000018 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2594 shell pairs + There are 17822 function pairs ( 22324 Cartesian) + Smallest overlap matrix eigenvalue = 6.48E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0690169068 3.47E-02 + 2 -134.9297464804 1.34E-02 + 3 -135.0946739254 3.96E-03 + 4 -135.1164101454 2.85E-03 + 5 -135.1454569970 2.88E-04 + 6 -135.1457591751 5.82E-05 + 7 -135.1457739508 8.59E-06 + 8 -135.1457743035 3.15E-06 + 9 -135.1457743419 8.92E-07 + 10 -135.1457743459 1.18E-07 + 11 -135.1457743460 3.01E-08 + 12 -135.1457743458 6.92E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.93 s wall 24.93 s + SCF energy in the final basis set = -135.1457743458 + Total energy in the final basis set = -135.1457743458 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.569 -0.501 + -0.484 -0.474 -0.416 -0.397 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.139 0.151 0.194 0.234 + 0.256 0.306 0.319 0.334 0.365 0.383 0.422 0.451 + 0.466 0.476 0.508 0.509 0.524 0.531 0.532 0.587 + 0.598 0.603 0.608 0.651 0.782 0.806 0.857 0.876 + 0.946 0.966 0.975 1.000 1.011 1.053 1.084 1.098 + 1.115 1.123 1.149 1.159 1.227 1.245 1.293 1.312 + 1.319 1.336 1.345 1.368 1.386 1.401 1.453 1.506 + 1.556 1.569 1.597 1.622 1.692 1.717 1.834 1.845 + 2.207 2.239 2.288 2.371 2.407 2.501 2.506 2.544 + 2.595 2.631 2.671 2.684 2.808 2.820 2.840 2.871 + 2.893 2.942 2.955 2.970 3.004 3.012 3.045 3.054 + 3.096 3.112 3.141 3.208 3.219 3.250 3.297 3.323 + 3.326 3.355 3.363 3.397 3.429 3.443 3.479 3.491 + 3.503 3.539 3.554 3.577 3.627 3.637 3.669 3.698 + 3.737 3.752 3.788 3.847 3.859 3.883 3.895 3.941 + 3.954 3.969 3.981 4.016 4.073 4.094 4.099 4.117 + 4.145 4.177 4.212 4.247 4.282 4.321 4.344 4.354 + 4.424 4.447 4.452 4.618 4.700 4.704 4.810 4.821 + 4.833 4.887 4.929 4.953 4.978 5.043 5.073 5.090 + 5.135 5.227 5.265 5.325 5.352 5.382 5.401 5.421 + 5.518 5.576 5.672 5.719 5.754 5.794 5.845 5.870 + 6.036 6.076 6.143 6.722 11.545 12.780 13.554 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.569 -0.501 + -0.484 -0.474 -0.416 -0.397 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.139 0.151 0.194 0.234 + 0.256 0.306 0.319 0.334 0.365 0.383 0.422 0.451 + 0.466 0.476 0.508 0.509 0.524 0.531 0.532 0.587 + 0.598 0.603 0.608 0.651 0.782 0.806 0.857 0.876 + 0.946 0.966 0.975 1.000 1.011 1.053 1.084 1.098 + 1.115 1.123 1.149 1.159 1.227 1.245 1.293 1.312 + 1.319 1.336 1.345 1.368 1.386 1.401 1.453 1.506 + 1.556 1.569 1.597 1.622 1.692 1.717 1.834 1.845 + 2.207 2.239 2.288 2.371 2.407 2.501 2.506 2.544 + 2.595 2.631 2.671 2.684 2.808 2.820 2.840 2.871 + 2.893 2.942 2.955 2.970 3.004 3.012 3.045 3.054 + 3.096 3.112 3.141 3.208 3.219 3.250 3.297 3.323 + 3.326 3.355 3.363 3.397 3.429 3.443 3.479 3.491 + 3.503 3.539 3.554 3.577 3.627 3.637 3.669 3.698 + 3.737 3.752 3.788 3.847 3.859 3.883 3.895 3.941 + 3.954 3.969 3.981 4.016 4.073 4.094 4.099 4.117 + 4.145 4.177 4.212 4.247 4.282 4.321 4.344 4.354 + 4.424 4.447 4.452 4.618 4.700 4.704 4.810 4.821 + 4.833 4.887 4.929 4.953 4.978 5.043 5.073 5.090 + 5.135 5.227 5.265 5.325 5.352 5.382 5.401 5.421 + 5.518 5.576 5.672 5.719 5.754 5.794 5.845 5.870 + 6.036 6.076 6.143 6.722 11.545 12.780 13.554 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.340940 0.000000 + 2 C -0.111185 0.000000 + 3 N -0.421654 0.000000 + 4 H 0.105948 0.000000 + 5 H 0.108095 0.000000 + 6 H 0.096323 0.000000 + 7 H 0.112788 0.000000 + 8 H 0.111888 0.000000 + 9 H 0.167339 0.000000 + 10 H 0.171397 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9594 Y -0.8475 Z 0.0811 + Tot 1.2826 + Quadrupole Moments (Debye-Ang) + XX -24.4474 XY 2.1310 YY -20.2597 + XZ 0.0895 YZ -0.0939 ZZ -19.0189 + Octopole Moments (Debye-Ang^2) + XXX 3.5548 XXY -3.5694 XYY -2.5768 + YYY -1.5980 XXZ -0.1923 XYZ 0.3772 + YYZ 0.3435 XZZ -2.1268 YZZ -0.8493 + ZZZ 1.2273 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.7356 XXXY 9.5261 XXYY -39.5111 + XYYY 4.8199 YYYY -60.9350 XXXZ 7.9188 + XXYZ 1.5730 XYYZ 2.6113 YYYZ 2.5980 + XXZZ -33.7264 XYZZ 2.5446 YYZZ -15.7196 + XZZZ 3.7513 YZZZ 1.4568 ZZZZ -39.3785 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0055187 -0.0026384 0.0018814 -0.0040112 -0.0010805 0.0004112 + 2 0.0079816 -0.0045045 0.0021996 -0.0051644 -0.0029592 0.0029278 + 3 -0.0083860 -0.0116258 0.0095355 0.0063554 -0.0013030 0.0031554 + 7 8 9 10 + 1 0.0044088 -0.0043347 0.0007130 -0.0008682 + 2 0.0027658 -0.0031920 0.0006783 -0.0007332 + 3 0.0002357 0.0020764 -0.0001900 0.0001465 + Max gradient component = 1.163E-02 + RMS gradient = 4.481E-03 + Gradient time: CPU 6.00 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2507478837 -0.2585698372 -0.0687157798 + 2 C -0.0526392275 0.5599841701 -0.1455245953 + 3 N -1.2874905630 -0.1581433642 0.1618601478 + 4 H 1.9453496114 0.1519812722 0.6627662146 + 5 H 1.7333295950 -0.4209464842 -1.0307249651 + 6 H 1.0094649189 -1.2378330231 0.3459651994 + 7 H -0.1250093793 1.0622713819 -1.1092788751 + 8 H -0.0246544286 1.3512264498 0.6034356446 + 9 H -1.4253961867 -0.9153593581 -0.4966839488 + 10 H -1.2197053706 -0.5862136744 1.0772586983 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.145774346 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -120.149 -120.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.955579 0.045010 0.064502 0.071772 0.075524 0.081145 + 0.082952 0.115619 0.148173 0.159999 0.165367 0.220526 + 0.284541 0.347983 0.348639 0.349127 0.349341 0.351073 + 0.368261 0.454897 0.455154 1.049718 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00005968 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079615 + Step Taken. Stepsize is 0.091384 + + Maximum Tolerance Cnvgd? + Gradient 0.008684 0.000300 NO + Displacement 0.066833 0.001200 NO + Energy change 0.002160 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079867 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2518223049 -0.2597398026 -0.0634213136 + 2 C -0.0529043878 0.5584281027 -0.1433778939 + 3 N -1.2910757893 -0.1570660372 0.1592478795 + 4 H 1.9445808137 0.1477790596 0.6719400362 + 5 H 1.7398655434 -0.4042658416 -1.0240546716 + 6 H 1.0152136813 -1.2497830736 0.3325255991 + 7 H -0.1410866221 1.0508142351 -1.1099645165 + 8 H -0.0084051705 1.3597563402 0.5956103665 + 9 H -1.4329451354 -0.9180399411 -0.4948163553 + 10 H -1.2210683849 -0.5794855086 1.0766686102 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6763664723 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542110 + N ( 3) 2.554693 1.461705 + H ( 4) 1.089377 2.196207 3.290176 + H ( 5) 1.087148 2.217295 3.263115 1.795288 + H ( 6) 1.092219 2.153367 2.557934 1.712339 1.755087 + H ( 7) 2.180138 1.088352 2.095793 2.888021 2.379626 2.951365 + H ( 8) 2.155287 1.090968 2.033816 2.299754 2.965053 2.815440 + H ( 9) 2.797756 2.051336 1.013414 3.728937 3.257420 2.605385 + H ( 10) 2.741757 2.036656 1.012423 3.273233 3.634676 2.450307 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738400 + H ( 9) 2.433864 2.899431 + H ( 10) 2.933531 2.337227 1.621443 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000018 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17817 function pairs ( 22318 Cartesian) + Smallest overlap matrix eigenvalue = 6.56E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0657381950 3.46E-02 + 2 -134.9301518118 1.34E-02 + 3 -135.0952899770 3.96E-03 + 4 -135.1170142642 2.85E-03 + 5 -135.1460325236 2.88E-04 + 6 -135.1463354846 5.81E-05 + 7 -135.1463502057 8.59E-06 + 8 -135.1463505573 3.15E-06 + 9 -135.1463505958 8.88E-07 + 10 -135.1463505998 1.17E-07 + 11 -135.1463505999 2.99E-08 + 12 -135.1463505997 6.87E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 25.54 s + SCF energy in the final basis set = -135.1463505997 + Total energy in the final basis set = -135.1463505997 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.500 + -0.484 -0.473 -0.416 -0.397 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.139 0.151 0.194 0.234 + 0.256 0.307 0.318 0.337 0.365 0.383 0.420 0.452 + 0.465 0.474 0.508 0.508 0.524 0.530 0.532 0.586 + 0.598 0.603 0.608 0.651 0.783 0.811 0.854 0.877 + 0.947 0.964 0.975 0.997 1.011 1.053 1.084 1.099 + 1.114 1.123 1.150 1.156 1.229 1.242 1.293 1.315 + 1.321 1.337 1.342 1.367 1.384 1.401 1.450 1.508 + 1.554 1.568 1.597 1.622 1.691 1.718 1.835 1.843 + 2.208 2.239 2.287 2.371 2.403 2.502 2.505 2.545 + 2.594 2.633 2.670 2.679 2.806 2.819 2.838 2.874 + 2.894 2.940 2.957 2.970 3.003 3.012 3.044 3.058 + 3.092 3.112 3.143 3.206 3.221 3.249 3.303 3.321 + 3.324 3.350 3.362 3.400 3.429 3.440 3.478 3.493 + 3.505 3.539 3.549 3.578 3.625 3.637 3.665 3.695 + 3.737 3.753 3.792 3.849 3.862 3.883 3.894 3.940 + 3.952 3.967 3.978 4.015 4.075 4.092 4.094 4.114 + 4.153 4.176 4.207 4.251 4.279 4.321 4.344 4.354 + 4.426 4.446 4.451 4.619 4.700 4.705 4.813 4.816 + 4.829 4.887 4.926 4.953 4.979 5.039 5.067 5.086 + 5.136 5.229 5.264 5.325 5.350 5.379 5.393 5.421 + 5.519 5.577 5.670 5.723 5.751 5.800 5.836 5.869 + 6.037 6.075 6.138 6.721 11.528 12.767 13.564 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.500 + -0.484 -0.473 -0.416 -0.397 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.139 0.151 0.194 0.234 + 0.256 0.307 0.318 0.337 0.365 0.383 0.420 0.452 + 0.465 0.474 0.508 0.508 0.524 0.530 0.532 0.586 + 0.598 0.603 0.608 0.651 0.783 0.811 0.854 0.877 + 0.947 0.964 0.975 0.997 1.011 1.053 1.084 1.099 + 1.114 1.123 1.150 1.156 1.229 1.242 1.293 1.315 + 1.321 1.337 1.342 1.367 1.384 1.401 1.450 1.508 + 1.554 1.568 1.597 1.622 1.691 1.718 1.835 1.843 + 2.208 2.239 2.287 2.371 2.403 2.502 2.505 2.545 + 2.594 2.633 2.670 2.679 2.806 2.819 2.838 2.874 + 2.894 2.940 2.957 2.970 3.003 3.012 3.044 3.058 + 3.092 3.112 3.143 3.206 3.221 3.249 3.303 3.321 + 3.324 3.350 3.362 3.400 3.429 3.440 3.478 3.493 + 3.505 3.539 3.549 3.578 3.625 3.637 3.665 3.695 + 3.737 3.753 3.792 3.849 3.862 3.883 3.894 3.940 + 3.952 3.967 3.978 4.015 4.075 4.092 4.094 4.114 + 4.153 4.176 4.207 4.251 4.279 4.321 4.344 4.354 + 4.426 4.446 4.451 4.619 4.700 4.705 4.813 4.816 + 4.829 4.887 4.926 4.953 4.979 5.039 5.067 5.086 + 5.136 5.229 5.264 5.325 5.350 5.379 5.393 5.421 + 5.519 5.577 5.670 5.723 5.751 5.800 5.836 5.869 + 6.037 6.075 6.138 6.721 11.528 12.767 13.564 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.340191 0.000000 + 2 C -0.111847 0.000000 + 3 N -0.421724 0.000000 + 4 H 0.105680 0.000000 + 5 H 0.108054 0.000000 + 6 H 0.096329 0.000000 + 7 H 0.113444 0.000000 + 8 H 0.111277 0.000000 + 9 H 0.168488 0.000000 + 10 H 0.170489 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9603 Y -0.8486 Z 0.0792 + Tot 1.2840 + Quadrupole Moments (Debye-Ang) + XX -24.4202 XY 2.1566 YY -20.2424 + XZ 0.1223 YZ -0.0736 ZZ -19.0546 + Octopole Moments (Debye-Ang^2) + XXX 3.6041 XXY -3.5854 XYY -2.5480 + YYY -1.6043 XXZ -0.2421 XYZ 0.3673 + YYZ 0.3265 XZZ -2.1361 YZZ -0.8178 + ZZZ 1.1550 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.2575 XXXY 9.6968 XXYY -39.5861 + XYYY 4.8645 YYYY -60.7907 XXXZ 7.7182 + XXYZ 1.5743 XYYZ 2.6285 YYYZ 2.6536 + XXZZ -33.8199 XYZZ 2.5628 YYZZ -15.7754 + XZZZ 3.5877 YZZZ 1.4514 ZZZZ -39.2787 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0058353 -0.0021258 0.0006613 -0.0032431 -0.0015821 0.0004538 + 2 0.0084283 -0.0041349 0.0013378 -0.0047204 -0.0026077 0.0014203 + 3 -0.0072129 -0.0098092 0.0060589 0.0057682 -0.0004416 0.0030250 + 7 8 9 10 + 1 0.0021070 -0.0019106 -0.0002596 0.0000636 + 2 0.0022284 -0.0018765 -0.0000759 0.0000006 + 3 0.0008487 0.0020940 -0.0001113 -0.0002199 + Max gradient component = 9.809E-03 + RMS gradient = 3.753E-03 + Gradient time: CPU 5.70 s wall 6.64 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2518223049 -0.2597398026 -0.0634213136 + 2 C -0.0529043878 0.5584281027 -0.1433778939 + 3 N -1.2910757893 -0.1570660372 0.1592478795 + 4 H 1.9445808137 0.1477790596 0.6719400362 + 5 H 1.7398655434 -0.4042658416 -1.0240546716 + 6 H 1.0152136813 -1.2497830736 0.3325255991 + 7 H -0.1410866221 1.0508142351 -1.1099645165 + 8 H -0.0084051705 1.3597563402 0.5956103665 + 9 H -1.4329451354 -0.9180399411 -0.4948163553 + 10 H -1.2210683849 -0.5794855086 1.0766686102 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146350600 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -120.000 -120.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.938350 0.019785 0.045018 0.071772 0.074482 0.081138 + 0.082893 0.115619 0.145676 0.159889 0.160000 0.203971 + 0.224120 0.286102 0.347903 0.348769 0.349122 0.349480 + 0.359441 0.372617 0.454940 0.457954 1.075454 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00132886 + Step Taken. Stepsize is 0.249860 + + Maximum Tolerance Cnvgd? + Gradient 0.003919 0.000300 NO + Displacement 0.182161 0.001200 NO + Energy change -0.000576 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.205363 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2493451334 -0.2677765118 -0.0518086535 + 2 C -0.0527040847 0.5554203980 -0.1331722814 + 3 N -1.2964818446 -0.1523012722 0.1617266422 + 4 H 1.9394269643 0.1363856644 0.6878428202 + 5 H 1.7554211887 -0.3547653550 -1.0094032772 + 6 H 1.0220501701 -1.2834119979 0.2846525737 + 7 H -0.1621935770 1.0138807509 -1.1136813334 + 8 H 0.0166035510 1.3848173721 0.5726804970 + 9 H -1.4248201388 -0.9218292880 -0.4847368893 + 10 H -1.2426505091 -0.5620222276 1.0862576423 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6399505758 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542597 + N ( 3) 2.557375 1.461102 + H ( 4) 1.089332 2.195049 3.291086 + H ( 5) 1.086585 2.205796 3.275156 1.776438 + H ( 6) 1.093794 2.170479 2.582656 1.737806 1.753510 + H ( 7) 2.182352 1.087921 2.067185 2.903842 2.358244 2.938592 + H ( 8) 2.154230 1.091298 2.062961 2.295451 2.924487 2.865891 + H ( 9) 2.786821 2.046599 1.013193 3.716574 3.272731 2.590343 + H ( 10) 2.755325 2.037562 1.012683 3.282092 3.663766 2.508355 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.735909 + H ( 9) 2.395156 2.918296 + H ( 10) 2.913862 2.374798 1.621934 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000019 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.71E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0646646023 3.46E-02 + 2 -134.9310089433 1.34E-02 + 3 -135.0961952605 3.96E-03 + 4 -135.1179027686 2.85E-03 + 5 -135.1468861941 2.88E-04 + 6 -135.1471877105 5.80E-05 + 7 -135.1472023541 8.56E-06 + 8 -135.1472027017 3.15E-06 + 9 -135.1472027399 8.82E-07 + 10 -135.1472027439 1.13E-07 + 11 -135.1472027439 2.83E-08 + 12 -135.1472027437 6.37E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 25.65 s + SCF energy in the final basis set = -135.1472027437 + Total energy in the final basis set = -135.1472027437 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.501 + -0.482 -0.473 -0.418 -0.396 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.114 0.140 0.150 0.196 0.233 + 0.256 0.309 0.316 0.342 0.366 0.384 0.415 0.452 + 0.466 0.472 0.507 0.509 0.522 0.529 0.533 0.586 + 0.596 0.604 0.609 0.649 0.784 0.821 0.848 0.882 + 0.950 0.960 0.975 0.992 1.014 1.057 1.081 1.100 + 1.112 1.123 1.146 1.156 1.230 1.237 1.294 1.318 + 1.328 1.336 1.340 1.366 1.382 1.402 1.445 1.515 + 1.552 1.563 1.595 1.624 1.692 1.717 1.827 1.845 + 2.208 2.240 2.285 2.377 2.397 2.500 2.513 2.539 + 2.593 2.631 2.673 2.675 2.801 2.821 2.833 2.883 + 2.891 2.937 2.964 2.972 3.000 3.012 3.048 3.063 + 3.087 3.110 3.146 3.202 3.227 3.249 3.311 3.315 + 3.318 3.347 3.360 3.407 3.429 3.431 3.479 3.498 + 3.510 3.539 3.544 3.583 3.629 3.635 3.655 3.686 + 3.739 3.753 3.798 3.856 3.873 3.881 3.893 3.941 + 3.951 3.958 3.975 4.011 4.074 4.080 4.089 4.111 + 4.169 4.172 4.202 4.264 4.275 4.316 4.344 4.349 + 4.433 4.445 4.449 4.616 4.702 4.707 4.808 4.816 + 4.828 4.890 4.920 4.963 4.984 5.024 5.056 5.083 + 5.141 5.240 5.262 5.327 5.345 5.372 5.381 5.424 + 5.519 5.582 5.667 5.732 5.745 5.808 5.821 5.868 + 6.044 6.072 6.133 6.718 11.505 12.749 13.611 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.501 + -0.482 -0.473 -0.418 -0.396 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.114 0.140 0.150 0.196 0.233 + 0.256 0.309 0.316 0.342 0.366 0.384 0.415 0.452 + 0.466 0.472 0.507 0.509 0.522 0.529 0.533 0.586 + 0.596 0.604 0.609 0.649 0.784 0.821 0.848 0.882 + 0.950 0.960 0.975 0.992 1.014 1.057 1.081 1.100 + 1.112 1.123 1.146 1.156 1.230 1.237 1.294 1.318 + 1.328 1.336 1.340 1.366 1.382 1.402 1.445 1.515 + 1.552 1.563 1.595 1.624 1.692 1.717 1.827 1.845 + 2.208 2.240 2.285 2.377 2.397 2.500 2.513 2.539 + 2.593 2.631 2.673 2.675 2.801 2.821 2.833 2.883 + 2.891 2.937 2.964 2.972 3.000 3.012 3.048 3.063 + 3.087 3.110 3.146 3.202 3.227 3.249 3.311 3.315 + 3.318 3.347 3.360 3.407 3.429 3.431 3.479 3.498 + 3.510 3.539 3.544 3.583 3.629 3.635 3.655 3.686 + 3.739 3.753 3.798 3.856 3.873 3.881 3.893 3.941 + 3.951 3.958 3.975 4.011 4.074 4.080 4.089 4.111 + 4.169 4.172 4.202 4.264 4.275 4.316 4.344 4.349 + 4.433 4.445 4.449 4.616 4.702 4.707 4.808 4.816 + 4.828 4.890 4.920 4.963 4.984 5.024 5.056 5.083 + 5.141 5.240 5.262 5.327 5.345 5.372 5.381 5.424 + 5.519 5.582 5.667 5.732 5.745 5.808 5.821 5.868 + 6.044 6.072 6.133 6.718 11.505 12.749 13.611 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337215 0.000000 + 2 C -0.113533 0.000000 + 3 N -0.421726 0.000000 + 4 H 0.104423 0.000000 + 5 H 0.106018 0.000000 + 6 H 0.097809 0.000000 + 7 H 0.113766 0.000000 + 8 H 0.110909 0.000000 + 9 H 0.169604 0.000000 + 10 H 0.169944 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9664 Y -0.8431 Z 0.0871 + Tot 1.2854 + Quadrupole Moments (Debye-Ang) + XX -24.3850 XY 2.2152 YY -20.1873 + XZ 0.0690 YZ -0.0224 ZZ -19.1351 + Octopole Moments (Debye-Ang^2) + XXX 3.8460 XXY -3.4765 XYY -2.4378 + YYY -1.6029 XXZ -0.2470 XYZ 0.3609 + YYZ 0.2613 XZZ -2.2360 YZZ -0.7295 + ZZZ 0.8915 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.7356 XXXY 10.1544 XXYY -39.7092 + XYYY 5.0147 YYYY -60.4098 XXXZ 7.2296 + XXYZ 1.4352 XYYZ 2.6903 YYYZ 2.7946 + XXZZ -33.8776 XYZZ 2.7283 YYZZ -15.9757 + XZZZ 3.4332 YZZZ 1.3564 ZZZZ -39.0702 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0039617 -0.0012336 -0.0004438 -0.0016083 -0.0014660 0.0002252 + 2 0.0064061 -0.0030066 0.0002609 -0.0022480 -0.0016712 -0.0010081 + 3 -0.0032594 -0.0043771 0.0004420 0.0029641 0.0004789 0.0015613 + 7 8 9 10 + 1 -0.0008831 0.0012553 -0.0002099 0.0004026 + 2 0.0009129 0.0000494 -0.0001607 0.0004654 + 3 0.0012273 0.0010294 0.0000382 -0.0001046 + Max gradient component = 6.406E-03 + RMS gradient = 2.072E-03 + Gradient time: CPU 5.95 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2493451334 -0.2677765118 -0.0518086535 + 2 C -0.0527040847 0.5554203980 -0.1331722814 + 3 N -1.2964818446 -0.1523012722 0.1617266422 + 4 H 1.9394269643 0.1363856644 0.6878428202 + 5 H 1.7554211887 -0.3547653550 -1.0094032772 + 6 H 1.0220501701 -1.2834119979 0.2846525737 + 7 H -0.1621935770 1.0138807509 -1.1136813334 + 8 H 0.0166035510 1.3848173721 0.5726804970 + 9 H -1.4248201388 -0.9218292880 -0.4847368893 + 10 H -1.2426505091 -0.5620222276 1.0862576423 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147202744 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -120.001 -120.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.908446 0.013191 0.045054 0.071780 0.074336 0.081238 + 0.083065 0.115620 0.152404 0.159996 0.160000 0.160813 + 0.208998 0.229043 0.286295 0.348116 0.348804 0.349171 + 0.349519 0.364432 0.374875 0.454945 0.458001 1.124533 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000443 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00035035 + Step Taken. Stepsize is 0.142812 + + Maximum Tolerance Cnvgd? + Gradient 0.003444 0.000300 NO + Displacement 0.099644 0.001200 NO + Energy change -0.000852 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.121486 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2463332633 -0.2742675132 -0.0464756591 + 2 C -0.0518941510 0.5552804349 -0.1272863313 + 3 N -1.2976782387 -0.1497784568 0.1660603121 + 4 H 1.9369671378 0.1261869005 0.6945541159 + 5 H 1.7651180365 -0.3229772090 -1.0012076640 + 6 H 1.0214485775 -1.3003305261 0.2528309163 + 7 H -0.1602031340 0.9922701497 -1.1185863804 + 8 H 0.0176416731 1.3990007006 0.5597634039 + 9 H -1.4188857339 -0.9257380924 -0.4742049513 + 10 H -1.2548505774 -0.5512488554 1.0949099783 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6339642533 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542749 + N ( 3) 2.555908 1.461211 + H ( 4) 1.089249 2.194336 3.289133 + H ( 5) 1.087669 2.199229 3.282260 1.762637 + H ( 6) 1.092228 2.177119 2.590299 1.751641 1.755243 + H ( 7) 2.175289 1.088745 2.061175 2.904428 2.334634 2.921148 + H ( 8) 2.162645 1.090292 2.069731 2.306953 2.907836 2.896243 + H ( 9) 2.776825 2.045100 1.013284 3.705981 3.283128 2.573739 + H ( 10) 2.763223 2.040901 1.012805 3.287386 3.683209 2.540031 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.736064 + H ( 9) 2.382911 2.921834 + H ( 10) 2.912090 2.389371 1.621503 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000020 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0643365506 3.46E-02 + 2 -134.9312880941 1.34E-02 + 3 -135.0964225876 3.96E-03 + 4 -135.1181040942 2.85E-03 + 5 -135.1471070520 2.88E-04 + 6 -135.1474081341 5.80E-05 + 7 -135.1474227854 8.54E-06 + 8 -135.1474231313 3.12E-06 + 9 -135.1474231687 8.84E-07 + 10 -135.1474231727 1.11E-07 + 11 -135.1474231727 2.71E-08 + 12 -135.1474231725 5.94E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.27 s wall 26.88 s + SCF energy in the final basis set = -135.1474231725 + Total energy in the final basis set = -135.1474231725 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.502 + -0.481 -0.473 -0.419 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.232 + 0.256 0.310 0.314 0.344 0.367 0.383 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.609 0.648 0.785 0.824 0.847 0.885 + 0.952 0.957 0.974 0.991 1.015 1.058 1.078 1.100 + 1.111 1.122 1.144 1.155 1.229 1.236 1.293 1.319 + 1.330 1.335 1.341 1.366 1.384 1.402 1.443 1.520 + 1.552 1.560 1.595 1.625 1.692 1.717 1.821 1.845 + 2.206 2.239 2.284 2.381 2.396 2.498 2.518 2.534 + 2.591 2.630 2.675 2.677 2.797 2.823 2.830 2.885 + 2.889 2.938 2.964 2.973 2.999 3.012 3.053 3.064 + 3.087 3.109 3.148 3.199 3.228 3.251 3.308 3.314 + 3.317 3.349 3.360 3.408 3.428 3.430 3.480 3.499 + 3.509 3.536 3.548 3.587 3.631 3.634 3.652 3.682 + 3.742 3.751 3.801 3.861 3.877 3.881 3.891 3.941 + 3.949 3.954 3.976 4.010 4.065 4.080 4.089 4.110 + 4.172 4.174 4.202 4.271 4.274 4.313 4.346 4.346 + 4.434 4.442 4.453 4.609 4.706 4.708 4.808 4.814 + 4.831 4.892 4.922 4.966 4.986 5.019 5.048 5.083 + 5.142 5.242 5.264 5.325 5.346 5.366 5.381 5.429 + 5.519 5.584 5.665 5.734 5.744 5.799 5.823 5.867 + 6.044 6.071 6.132 6.717 11.502 12.737 13.630 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.502 + -0.481 -0.473 -0.419 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.232 + 0.256 0.310 0.314 0.344 0.367 0.383 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.609 0.648 0.785 0.824 0.847 0.885 + 0.952 0.957 0.974 0.991 1.015 1.058 1.078 1.100 + 1.111 1.122 1.144 1.155 1.229 1.236 1.293 1.319 + 1.330 1.335 1.341 1.366 1.384 1.402 1.443 1.520 + 1.552 1.560 1.595 1.625 1.692 1.717 1.821 1.845 + 2.206 2.239 2.284 2.381 2.396 2.498 2.518 2.534 + 2.591 2.630 2.675 2.677 2.797 2.823 2.830 2.885 + 2.889 2.938 2.964 2.973 2.999 3.012 3.053 3.064 + 3.087 3.109 3.148 3.199 3.228 3.251 3.308 3.314 + 3.317 3.349 3.360 3.408 3.428 3.430 3.480 3.499 + 3.509 3.536 3.548 3.587 3.631 3.634 3.652 3.682 + 3.742 3.751 3.801 3.861 3.877 3.881 3.891 3.941 + 3.949 3.954 3.976 4.010 4.065 4.080 4.089 4.110 + 4.172 4.174 4.202 4.271 4.274 4.313 4.346 4.346 + 4.434 4.442 4.453 4.609 4.706 4.708 4.808 4.814 + 4.831 4.892 4.922 4.966 4.986 5.019 5.048 5.083 + 5.142 5.242 5.264 5.325 5.346 5.366 5.381 5.429 + 5.519 5.584 5.665 5.734 5.744 5.799 5.823 5.867 + 6.044 6.071 6.132 6.717 11.502 12.737 13.630 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335578 0.000000 + 2 C -0.114061 0.000000 + 3 N -0.422283 0.000000 + 4 H 0.103634 0.000000 + 5 H 0.103896 0.000000 + 6 H 0.099632 0.000000 + 7 H 0.113064 0.000000 + 8 H 0.111772 0.000000 + 9 H 0.169745 0.000000 + 10 H 0.170179 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9689 Y -0.8353 Z 0.0948 + Tot 1.2828 + Quadrupole Moments (Debye-Ang) + XX -24.3656 XY 2.2488 YY -20.1469 + XZ 0.0031 YZ -0.0004 ZZ -19.1803 + Octopole Moments (Debye-Ang^2) + XXX 3.9763 XXY -3.3970 XYY -2.3975 + YYY -1.5942 XXZ -0.2392 XYZ 0.3344 + YYZ 0.2231 XZZ -2.2983 YZZ -0.6651 + ZZZ 0.7467 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.6024 XXXY 10.4390 XXYY -39.7427 + XYYY 5.0952 YYYY -60.2004 XXXZ 7.0944 + XXYZ 1.3326 XYYZ 2.7273 YYYZ 2.9045 + XXZZ -33.8969 XYZZ 2.8454 YYZZ -16.1104 + XZZZ 3.4706 YZZZ 1.2881 ZZZZ -39.0077 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0016006 -0.0005099 -0.0002662 -0.0006530 -0.0006237 0.0001290 + 2 0.0025894 -0.0010625 -0.0000643 -0.0006347 -0.0007100 -0.0008593 + 3 -0.0007421 -0.0008036 -0.0008071 0.0009337 0.0002985 0.0004526 + 7 8 9 10 + 1 -0.0008425 0.0011967 -0.0001503 0.0001192 + 2 0.0002900 0.0004054 -0.0003257 0.0003716 + 3 0.0005588 0.0001515 0.0000628 -0.0001050 + Max gradient component = 2.589E-03 + RMS gradient = 8.009E-04 + Gradient time: CPU 6.05 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2463332633 -0.2742675132 -0.0464756591 + 2 C -0.0518941510 0.5552804349 -0.1272863313 + 3 N -1.2976782387 -0.1497784568 0.1660603121 + 4 H 1.9369671378 0.1261869005 0.6945541159 + 5 H 1.7651180365 -0.3229772090 -1.0012076640 + 6 H 1.0214485775 -1.3003305261 0.2528309163 + 7 H -0.1602031340 0.9922701497 -1.1185863804 + 8 H 0.0176416731 1.3990007006 0.5597634039 + 9 H -1.4188857339 -0.9257380924 -0.4742049513 + 10 H -1.2548505774 -0.5512488554 1.0949099783 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147423172 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -120.000 -120.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.872385 0.011994 0.045058 0.071778 0.073847 0.081051 + 0.082832 0.115648 0.145175 0.159692 0.159997 0.160000 + 0.160438 0.196728 0.222171 0.285881 0.347653 0.348646 + 0.349043 0.349454 0.355626 0.370917 0.454960 0.457380 + 1.171244 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000347 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00007140 + Step Taken. Stepsize is 0.048094 + + Maximum Tolerance Cnvgd? + Gradient 0.003000 0.000300 NO + Displacement 0.029444 0.001200 NO + Energy change -0.000220 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.044572 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2447057694 -0.2769249796 -0.0450644823 + 2 C -0.0514892017 0.5555980523 -0.1257119673 + 3 N -1.2973923941 -0.1487210005 0.1688153214 + 4 H 1.9374230783 0.1214394079 0.6954430120 + 5 H 1.7685067110 -0.3117564425 -0.9984310171 + 6 H 1.0185814794 -1.3046769408 0.2419553951 + 7 H -0.1547422946 0.9845793765 -1.1216070651 + 8 H 0.0117755475 1.4030491249 0.5560592470 + 9 H -1.4161939829 -0.9261078130 -0.4699433767 + 10 H -1.2571778591 -0.5480812522 1.0988426736 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6460238881 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542634 + N ( 3) 2.554299 1.461193 + H ( 4) 1.089451 2.195122 3.288519 + H ( 5) 1.088342 2.196890 3.284628 1.756531 + H ( 6) 1.090773 2.177350 2.589463 1.756055 1.756940 + H ( 7) 2.169975 1.089263 2.062816 2.902385 2.322616 2.911475 + H ( 8) 2.168820 1.089490 2.066850 2.317341 2.905702 2.905873 + H ( 9) 2.771705 2.043616 1.013142 3.701652 3.286190 2.564809 + H ( 10) 2.764321 2.042383 1.012945 3.288839 3.689061 2.546718 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737069 + H ( 9) 2.380473 2.918347 + H ( 10) 2.914586 2.389930 1.621505 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000020 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.78E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0650049872 3.46E-02 + 2 -134.9314198558 1.34E-02 + 3 -135.0964770281 3.96E-03 + 4 -135.1181393456 2.85E-03 + 5 -135.1471457909 2.87E-04 + 6 -135.1474466912 5.81E-05 + 7 -135.1474613464 8.52E-06 + 8 -135.1474616914 3.10E-06 + 9 -135.1474617284 8.85E-07 + 10 -135.1474617324 1.11E-07 + 11 -135.1474617323 2.67E-08 + 12 -135.1474617321 5.74E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.27 s wall 25.66 s + SCF energy in the final basis set = -135.1474617321 + Total energy in the final basis set = -135.1474617321 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.059 1.077 1.100 + 1.111 1.122 1.145 1.154 1.229 1.236 1.293 1.319 + 1.331 1.335 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.818 1.845 + 2.207 2.239 2.284 2.381 2.397 2.497 2.519 2.533 + 2.591 2.631 2.676 2.679 2.797 2.823 2.830 2.885 + 2.889 2.938 2.965 2.973 2.999 3.012 3.054 3.064 + 3.089 3.109 3.149 3.199 3.230 3.252 3.307 3.314 + 3.317 3.348 3.360 3.408 3.428 3.431 3.480 3.499 + 3.508 3.536 3.549 3.589 3.632 3.634 3.651 3.682 + 3.742 3.750 3.802 3.863 3.877 3.882 3.891 3.939 + 3.949 3.954 3.975 4.011 4.061 4.081 4.091 4.109 + 4.172 4.175 4.202 4.272 4.275 4.311 4.345 4.347 + 4.434 4.441 4.455 4.607 4.707 4.710 4.807 4.816 + 4.833 4.892 4.924 4.967 4.986 5.020 5.045 5.083 + 5.143 5.241 5.267 5.323 5.347 5.363 5.382 5.432 + 5.519 5.585 5.665 5.735 5.744 5.796 5.824 5.867 + 6.045 6.071 6.132 6.717 11.504 12.736 13.637 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.059 1.077 1.100 + 1.111 1.122 1.145 1.154 1.229 1.236 1.293 1.319 + 1.331 1.335 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.818 1.845 + 2.207 2.239 2.284 2.381 2.397 2.497 2.519 2.533 + 2.591 2.631 2.676 2.679 2.797 2.823 2.830 2.885 + 2.889 2.938 2.965 2.973 2.999 3.012 3.054 3.064 + 3.089 3.109 3.149 3.199 3.230 3.252 3.307 3.314 + 3.317 3.348 3.360 3.408 3.428 3.431 3.480 3.499 + 3.508 3.536 3.549 3.589 3.632 3.634 3.651 3.682 + 3.742 3.750 3.802 3.863 3.877 3.882 3.891 3.939 + 3.949 3.954 3.975 4.011 4.061 4.081 4.091 4.109 + 4.172 4.175 4.202 4.272 4.275 4.311 4.345 4.347 + 4.434 4.441 4.455 4.607 4.707 4.710 4.807 4.816 + 4.833 4.892 4.924 4.967 4.986 5.020 5.045 5.083 + 5.143 5.241 5.267 5.323 5.347 5.363 5.382 5.432 + 5.519 5.585 5.665 5.735 5.744 5.796 5.824 5.867 + 6.045 6.071 6.132 6.717 11.504 12.736 13.637 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335083 0.000000 + 2 C -0.114166 0.000000 + 3 N -0.422489 0.000000 + 4 H 0.103366 0.000000 + 5 H 0.102925 0.000000 + 6 H 0.100501 0.000000 + 7 H 0.112613 0.000000 + 8 H 0.112340 0.000000 + 9 H 0.169528 0.000000 + 10 H 0.170465 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9709 Y -0.8319 Z 0.0962 + Tot 1.2822 + Quadrupole Moments (Debye-Ang) + XX -24.3604 XY 2.2559 YY -20.1380 + XZ -0.0255 YZ 0.0010 ZZ -19.1917 + Octopole Moments (Debye-Ang^2) + XXX 4.0428 XXY -3.3577 XYY -2.3925 + YYY -1.5904 XXZ -0.2466 XYZ 0.3161 + YYZ 0.2135 XZZ -2.3204 YZZ -0.6412 + ZZZ 0.6946 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.3670 XXXY 10.5434 XXYY -39.7473 + XYYY 5.1210 YYYY -60.1258 XXXZ 7.1237 + XXYZ 1.2903 XYYZ 2.7370 YYYZ 2.9499 + XXZZ -33.9011 XYZZ 2.8952 YYZZ -16.1535 + XZZZ 3.5282 YZZZ 1.2642 ZZZZ -39.0119 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002881 -0.0001806 -0.0000396 -0.0001313 -0.0000844 0.0000225 + 2 0.0003781 -0.0002786 -0.0000050 -0.0000554 -0.0001377 -0.0002064 + 3 -0.0000067 0.0001468 -0.0005218 0.0001606 0.0001569 0.0000402 + 7 8 9 10 + 1 -0.0001892 0.0003242 0.0000579 -0.0000676 + 2 0.0000607 0.0001568 -0.0001472 0.0002348 + 3 0.0000592 -0.0000876 0.0000626 -0.0000102 + Max gradient component = 5.218E-04 + RMS gradient = 1.864E-04 + Gradient time: CPU 5.93 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2447057694 -0.2769249796 -0.0450644823 + 2 C -0.0514892017 0.5555980523 -0.1257119673 + 3 N -1.2973923941 -0.1487210005 0.1688153214 + 4 H 1.9374230783 0.1214394079 0.6954430120 + 5 H 1.7685067110 -0.3117564425 -0.9984310171 + 6 H 1.0185814794 -1.3046769408 0.2419553951 + 7 H -0.1547422946 0.9845793765 -1.1216070651 + 8 H 0.0117755475 1.4030491249 0.5560592470 + 9 H -1.4161939829 -0.9261078130 -0.4699433767 + 10 H -1.2571778591 -0.5480812522 1.0988426736 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147461732 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -120.000 -120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013400 0.043159 0.071752 0.072584 0.079693 0.082556 + 0.115440 0.134193 0.158576 0.159997 0.160033 0.160414 + 0.189404 0.220358 0.285452 0.345464 0.348348 0.348999 + 0.349541 0.352533 0.371619 0.454961 0.457121 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000502 + Step Taken. Stepsize is 0.008879 + + Maximum Tolerance Cnvgd? + Gradient 0.000328 0.000300 NO + Displacement 0.005894 0.001200 NO + Energy change -0.000039 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007966 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2444449323 -0.2770076816 -0.0451121113 + 2 C -0.0513344194 0.5559181679 -0.1259946014 + 3 N -1.2970029974 -0.1486994164 0.1696137524 + 4 H 1.9377984971 0.1214119430 0.6948929932 + 5 H 1.7686919033 -0.3120303682 -0.9984348107 + 6 H 1.0173403669 -1.3039806162 0.2427242367 + 7 H -0.1531224444 0.9844261632 -1.1223108671 + 8 H 0.0097896718 1.4029551582 0.5562073592 + 9 H -1.4169520969 -0.9250146099 -0.4701925069 + 10 H -1.2556565602 -0.5495812071 1.0989642966 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6494779609 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542515 + N ( 3) 2.553728 1.461356 + H ( 4) 1.089534 2.195291 3.288285 + H ( 5) 1.088525 2.197039 3.284737 1.756083 + H ( 6) 1.090458 2.176521 2.587703 1.755974 1.757547 + H ( 7) 2.169048 1.089324 2.064341 2.901547 2.321533 2.910345 + H ( 8) 2.169847 1.089315 2.065138 2.319225 2.907202 2.905328 + H ( 9) 2.771938 2.043660 1.013117 3.702267 3.286810 2.564692 + H ( 10) 2.762918 2.042803 1.012970 3.288109 3.688116 2.543380 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737564 + H ( 9) 2.380859 2.916939 + H ( 10) 2.915960 2.389213 1.621487 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000020 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0650356100 3.46E-02 + 2 -134.9314437255 1.34E-02 + 3 -135.0964851717 3.96E-03 + 4 -135.1181404098 2.85E-03 + 5 -135.1471488873 2.88E-04 + 6 -135.1474499889 5.81E-05 + 7 -135.1474646468 8.52E-06 + 8 -135.1474649918 3.09E-06 + 9 -135.1474650286 8.85E-07 + 10 -135.1474650326 1.11E-07 + 11 -135.1474650326 2.67E-08 + 12 -135.1474650324 5.70E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.89 s wall 27.19 s + SCF energy in the final basis set = -135.1474650324 + Total energy in the final basis set = -135.1474650324 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.059 1.077 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.335 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.818 1.845 + 2.207 2.239 2.284 2.381 2.397 2.497 2.519 2.533 + 2.591 2.631 2.676 2.679 2.797 2.823 2.830 2.885 + 2.889 2.939 2.965 2.973 2.999 3.011 3.055 3.064 + 3.089 3.109 3.149 3.199 3.230 3.252 3.307 3.314 + 3.317 3.348 3.361 3.408 3.428 3.431 3.480 3.499 + 3.508 3.536 3.549 3.589 3.632 3.634 3.651 3.682 + 3.742 3.751 3.802 3.863 3.876 3.882 3.892 3.939 + 3.949 3.955 3.975 4.011 4.061 4.081 4.091 4.110 + 4.173 4.175 4.203 4.272 4.276 4.311 4.345 4.347 + 4.434 4.441 4.455 4.607 4.707 4.710 4.807 4.817 + 4.833 4.892 4.925 4.967 4.986 5.020 5.045 5.083 + 5.143 5.241 5.267 5.323 5.347 5.363 5.382 5.432 + 5.519 5.585 5.665 5.735 5.744 5.796 5.824 5.867 + 6.045 6.070 6.132 6.717 11.505 12.736 13.638 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.059 1.077 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.335 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.818 1.845 + 2.207 2.239 2.284 2.381 2.397 2.497 2.519 2.533 + 2.591 2.631 2.676 2.679 2.797 2.823 2.830 2.885 + 2.889 2.939 2.965 2.973 2.999 3.011 3.055 3.064 + 3.089 3.109 3.149 3.199 3.230 3.252 3.307 3.314 + 3.317 3.348 3.361 3.408 3.428 3.431 3.480 3.499 + 3.508 3.536 3.549 3.589 3.632 3.634 3.651 3.682 + 3.742 3.751 3.802 3.863 3.876 3.882 3.892 3.939 + 3.949 3.955 3.975 4.011 4.061 4.081 4.091 4.110 + 4.173 4.175 4.203 4.272 4.276 4.311 4.345 4.347 + 4.434 4.441 4.455 4.607 4.707 4.710 4.807 4.817 + 4.833 4.892 4.925 4.967 4.986 5.020 5.045 5.083 + 5.143 5.241 5.267 5.323 5.347 5.363 5.382 5.432 + 5.519 5.585 5.665 5.735 5.744 5.796 5.824 5.867 + 6.045 6.070 6.132 6.717 11.505 12.736 13.638 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335023 0.000000 + 2 C -0.114106 0.000000 + 3 N -0.422575 0.000000 + 4 H 0.103346 0.000000 + 5 H 0.102786 0.000000 + 6 H 0.100592 0.000000 + 7 H 0.112567 0.000000 + 8 H 0.112444 0.000000 + 9 H 0.169457 0.000000 + 10 H 0.170512 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9712 Y -0.8319 Z 0.0933 + Tot 1.2822 + Quadrupole Moments (Debye-Ang) + XX -24.3598 XY 2.2564 YY -20.1403 + XZ -0.0216 YZ -0.0042 ZZ -19.1901 + Octopole Moments (Debye-Ang^2) + XXX 4.0430 XXY -3.3577 XYY -2.3967 + YYY -1.5909 XXZ -0.2669 XYZ 0.3148 + YYZ 0.2167 XZZ -2.3193 YZZ -0.6435 + ZZZ 0.6847 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.2747 XXXY 10.5464 XXYY -39.7418 + XYYY 5.1145 YYYY -60.1363 XXXZ 7.1714 + XXYZ 1.2900 XYYZ 2.7353 YYYZ 2.9535 + XXZZ -33.9029 XYZZ 2.8991 YYZZ -16.1505 + XZZZ 3.5497 YZZZ 1.2667 ZZZZ -39.0273 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000569 -0.0000575 0.0000059 -0.0000689 0.0000398 -0.0000256 + 2 0.0000832 -0.0001186 0.0000181 -0.0000433 -0.0000608 -0.0000042 + 3 -0.0000094 -0.0000191 -0.0001990 0.0001349 0.0000824 0.0000445 + 7 8 9 10 + 1 0.0000479 0.0000354 0.0000854 -0.0001193 + 2 0.0000524 0.0000140 -0.0001073 0.0001665 + 3 -0.0000416 -0.0000529 0.0000464 0.0000138 + Max gradient component = 1.990E-04 + RMS gradient = 7.779E-05 + Gradient time: CPU 6.00 s wall 7.17 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2444449323 -0.2770076816 -0.0451121113 + 2 C -0.0513344194 0.5559181679 -0.1259946014 + 3 N -1.2970029974 -0.1486994164 0.1696137524 + 4 H 1.9377984971 0.1214119430 0.6948929932 + 5 H 1.7686919033 -0.3120303682 -0.9984348107 + 6 H 1.0173403669 -1.3039806162 0.2427242367 + 7 H -0.1531224444 0.9844261632 -1.1223108671 + 8 H 0.0097896718 1.4029551582 0.5562073592 + 9 H -1.4169520969 -0.9250146099 -0.4701925069 + 10 H -1.2556565602 -0.5495812071 1.0989642966 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147465032 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -120.000 -120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013260 0.022903 0.071783 0.073712 0.079476 0.082431 + 0.115424 0.150167 0.159881 0.160009 0.160361 0.161997 + 0.202714 0.225261 0.286832 0.347548 0.348284 0.349280 + 0.349526 0.358984 0.372470 0.455040 0.457748 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000210 + Step Taken. Stepsize is 0.009630 + + Maximum Tolerance Cnvgd? + Gradient 0.000144 0.000300 YES + Displacement 0.006955 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.008748 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2443842124 -0.2770044507 -0.0450197902 + 2 C -0.0512536474 0.5560643665 -0.1262357695 + 3 N -1.2967967930 -0.1485503760 0.1703393166 + 4 H 1.9379286859 0.1219969535 0.6945494958 + 5 H 1.7687490187 -0.3128126910 -0.9983189810 + 6 H 1.0170007710 -1.3034034997 0.2442258936 + 7 H -0.1528390465 0.9841088641 -1.1227438506 + 8 H 0.0091253187 1.4029011015 0.5561667315 + 9 H -1.4185963133 -0.9231153725 -0.4711856703 + 10 H -1.2537053533 -0.5517873629 1.0985803648 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6508835912 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542491 + N ( 3) 2.553523 1.461443 + H ( 4) 1.089573 2.195211 3.288076 + H ( 5) 1.088586 2.197245 3.284862 1.755985 + H ( 6) 1.090349 2.176242 2.587045 1.755752 1.757929 + H ( 7) 2.168900 1.089298 2.064854 2.901224 2.321635 2.910300 + H ( 8) 2.170109 1.089243 2.064291 2.319515 2.907985 2.904687 + H ( 9) 2.773183 2.043670 1.013085 3.703709 3.287782 2.566820 + H ( 10) 2.761119 2.042890 1.012960 3.286906 3.686370 2.539873 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737918 + H ( 9) 2.379952 2.916195 + H ( 10) 2.916362 2.389511 1.621493 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000020 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0650425577 3.46E-02 + 2 -134.9314637926 1.34E-02 + 3 -135.0964951668 3.96E-03 + 4 -135.1181442697 2.85E-03 + 5 -135.1471503524 2.88E-04 + 6 -135.1474516006 5.81E-05 + 7 -135.1474662555 8.52E-06 + 8 -135.1474666004 3.09E-06 + 9 -135.1474666372 8.86E-07 + 10 -135.1474666411 1.11E-07 + 11 -135.1474666411 2.66E-08 + 12 -135.1474666409 5.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.93 s + SCF energy in the final basis set = -135.1474666409 + Total energy in the final basis set = -135.1474666409 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.784 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.059 1.077 1.100 + 1.112 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.335 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.818 1.845 + 2.207 2.239 2.284 2.381 2.397 2.497 2.519 2.533 + 2.591 2.631 2.676 2.679 2.797 2.823 2.830 2.884 + 2.889 2.939 2.965 2.973 2.999 3.011 3.055 3.064 + 3.089 3.109 3.149 3.199 3.230 3.252 3.307 3.314 + 3.317 3.348 3.361 3.407 3.428 3.431 3.480 3.499 + 3.508 3.536 3.549 3.589 3.632 3.634 3.651 3.683 + 3.742 3.751 3.802 3.863 3.876 3.882 3.892 3.939 + 3.949 3.955 3.975 4.011 4.061 4.081 4.091 4.110 + 4.172 4.176 4.203 4.271 4.276 4.311 4.345 4.347 + 4.434 4.441 4.456 4.607 4.707 4.710 4.807 4.817 + 4.834 4.892 4.925 4.967 4.986 5.020 5.045 5.083 + 5.143 5.242 5.267 5.323 5.347 5.363 5.382 5.432 + 5.519 5.585 5.665 5.735 5.744 5.796 5.824 5.867 + 6.045 6.071 6.132 6.717 11.506 12.736 13.638 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.784 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.059 1.077 1.100 + 1.112 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.335 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.818 1.845 + 2.207 2.239 2.284 2.381 2.397 2.497 2.519 2.533 + 2.591 2.631 2.676 2.679 2.797 2.823 2.830 2.884 + 2.889 2.939 2.965 2.973 2.999 3.011 3.055 3.064 + 3.089 3.109 3.149 3.199 3.230 3.252 3.307 3.314 + 3.317 3.348 3.361 3.407 3.428 3.431 3.480 3.499 + 3.508 3.536 3.549 3.589 3.632 3.634 3.651 3.683 + 3.742 3.751 3.802 3.863 3.876 3.882 3.892 3.939 + 3.949 3.955 3.975 4.011 4.061 4.081 4.091 4.110 + 4.172 4.176 4.203 4.271 4.276 4.311 4.345 4.347 + 4.434 4.441 4.456 4.607 4.707 4.710 4.807 4.817 + 4.834 4.892 4.925 4.967 4.986 5.020 5.045 5.083 + 5.143 5.242 5.267 5.323 5.347 5.363 5.382 5.432 + 5.519 5.585 5.665 5.735 5.744 5.796 5.824 5.867 + 6.045 6.071 6.132 6.717 11.506 12.736 13.638 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334989 0.000000 + 2 C -0.114103 0.000000 + 3 N -0.422598 0.000000 + 4 H 0.103340 0.000000 + 5 H 0.102739 0.000000 + 6 H 0.100617 0.000000 + 7 H 0.112583 0.000000 + 8 H 0.112476 0.000000 + 9 H 0.169453 0.000000 + 10 H 0.170481 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9711 Y -0.8327 Z 0.0888 + Tot 1.2823 + Quadrupole Moments (Debye-Ang) + XX -24.3582 XY 2.2578 YY -20.1437 + XZ -0.0105 YZ -0.0098 ZZ -19.1888 + Octopole Moments (Debye-Ang^2) + XXX 4.0354 XXY -3.3629 XYY -2.3971 + YYY -1.5911 XXZ -0.2978 XYZ 0.3166 + YYZ 0.2199 XZZ -2.3165 YZZ -0.6492 + ZZZ 0.6687 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.2287 XXXY 10.5568 XXYY -39.7389 + XYYY 5.1103 YYYY -60.1439 XXXZ 7.2212 + XXYZ 1.2932 XYYZ 2.7320 YYYZ 2.9532 + XXZZ -33.9109 XYZZ 2.9031 YYZZ -16.1443 + XZZZ 3.5645 YZZZ 1.2710 ZZZZ -39.0410 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000181 0.0000108 0.0000137 -0.0000587 0.0000917 -0.0000403 + 2 -0.0000303 -0.0000199 0.0000297 -0.0000523 -0.0000251 0.0000723 + 3 -0.0000443 -0.0001666 -0.0000249 0.0001490 0.0000573 0.0000784 + 7 8 9 10 + 1 0.0001204 -0.0000912 0.0000902 -0.0001186 + 2 0.0000272 -0.0000685 -0.0000712 0.0001382 + 3 -0.0000660 -0.0000146 0.0000240 0.0000077 + Max gradient component = 1.666E-04 + RMS gradient = 7.454E-05 + Gradient time: CPU 5.85 s wall 6.59 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2443842124 -0.2770044507 -0.0450197902 + 2 C -0.0512536474 0.5560643665 -0.1262357695 + 3 N -1.2967967930 -0.1485503760 0.1703393166 + 4 H 1.9379286859 0.1219969535 0.6945494958 + 5 H 1.7687490187 -0.3128126910 -0.9983189810 + 6 H 1.0170007710 -1.3034034997 0.2442258936 + 7 H -0.1528390465 0.9841088641 -1.1227438506 + 8 H 0.0091253187 1.4029011015 0.5561667315 + 9 H -1.4185963133 -0.9231153725 -0.4711856703 + 10 H -1.2537053533 -0.5517873629 1.0985803648 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147466641 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -120.000 -120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.008050 0.013746 0.071783 0.074840 0.082183 0.084353 + 0.116200 0.153628 0.160000 0.160053 0.160635 0.165070 + 0.210114 0.237537 0.287841 0.348019 0.348932 0.349432 + 0.349649 0.367167 0.377847 0.454950 0.458654 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000290 + Step Taken. Stepsize is 0.018067 + + Maximum Tolerance Cnvgd? + Gradient 0.000188 0.000300 YES + Displacement 0.012240 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.016624 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2444220668 -0.2769386907 -0.0445892500 + 2 C -0.0511551330 0.5561522179 -0.1264155450 + 3 N -1.2966304602 -0.1482241766 0.1716844846 + 4 H 1.9380713596 0.1232852241 0.6942642701 + 5 H 1.7687763099 -0.3139432860 -0.9978705121 + 6 H 1.0171227152 -1.3027125650 0.2466954818 + 7 H -0.1531237703 0.9829443041 -1.1233546755 + 8 H 0.0091498052 1.4033262307 0.5555262627 + 9 H -1.4221846784 -0.9192737791 -0.4732586744 + 10 H -1.2504513616 -0.5562179467 1.0976758984 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6503841345 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542484 + N ( 3) 2.553486 1.461581 + H ( 4) 1.089602 2.194974 3.287872 + H ( 5) 1.088605 2.197419 3.285124 1.755890 + H ( 6) 1.090286 2.176191 2.586875 1.755544 1.758292 + H ( 7) 2.168911 1.089237 2.065012 2.901008 2.321931 2.910454 + H ( 8) 2.170098 1.089213 2.063905 2.319158 2.908323 2.904140 + H ( 9) 2.776174 2.043748 1.013032 3.706934 3.289966 2.572077 + H ( 10) 2.758108 2.043056 1.012942 3.284987 3.683171 2.534426 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738302 + H ( 9) 2.377304 2.915748 + H ( 10) 2.916526 2.391722 1.621461 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000019 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17810 function pairs ( 22312 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0649597668 3.46E-02 + 2 -134.9314856206 1.34E-02 + 3 -135.0965085004 3.96E-03 + 4 -135.1181497063 2.85E-03 + 5 -135.1471521566 2.88E-04 + 6 -135.1474536272 5.81E-05 + 7 -135.1474682770 8.51E-06 + 8 -135.1474686217 3.09E-06 + 9 -135.1474686584 8.85E-07 + 10 -135.1474686624 1.11E-07 + 11 -135.1474686624 2.65E-08 + 12 -135.1474686622 5.60E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 26.13 s + SCF energy in the final basis set = -135.1474686622 + Total energy in the final basis set = -135.1474686622 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.784 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.058 1.078 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.817 1.845 + 2.207 2.238 2.284 2.381 2.398 2.497 2.519 2.533 + 2.591 2.631 2.675 2.679 2.797 2.823 2.830 2.884 + 2.889 2.939 2.964 2.973 2.999 3.011 3.055 3.064 + 3.090 3.109 3.149 3.199 3.230 3.252 3.307 3.314 + 3.317 3.348 3.361 3.407 3.428 3.431 3.480 3.498 + 3.508 3.536 3.549 3.589 3.633 3.634 3.652 3.683 + 3.741 3.752 3.802 3.862 3.877 3.882 3.892 3.939 + 3.949 3.955 3.975 4.011 4.061 4.082 4.091 4.110 + 4.172 4.176 4.203 4.271 4.276 4.311 4.345 4.347 + 4.433 4.442 4.456 4.608 4.707 4.710 4.807 4.817 + 4.834 4.893 4.925 4.967 4.986 5.020 5.045 5.083 + 5.142 5.242 5.267 5.322 5.347 5.363 5.382 5.432 + 5.519 5.585 5.666 5.735 5.744 5.796 5.824 5.868 + 6.045 6.071 6.132 6.717 11.506 12.735 13.639 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.784 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.058 1.078 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.817 1.845 + 2.207 2.238 2.284 2.381 2.398 2.497 2.519 2.533 + 2.591 2.631 2.675 2.679 2.797 2.823 2.830 2.884 + 2.889 2.939 2.964 2.973 2.999 3.011 3.055 3.064 + 3.090 3.109 3.149 3.199 3.230 3.252 3.307 3.314 + 3.317 3.348 3.361 3.407 3.428 3.431 3.480 3.498 + 3.508 3.536 3.549 3.589 3.633 3.634 3.652 3.683 + 3.741 3.752 3.802 3.862 3.877 3.882 3.892 3.939 + 3.949 3.955 3.975 4.011 4.061 4.082 4.091 4.110 + 4.172 4.176 4.203 4.271 4.276 4.311 4.345 4.347 + 4.433 4.442 4.456 4.608 4.707 4.710 4.807 4.817 + 4.834 4.893 4.925 4.967 4.986 5.020 5.045 5.083 + 5.142 5.242 5.267 5.322 5.347 5.363 5.382 5.432 + 5.519 5.585 5.666 5.735 5.744 5.796 5.824 5.868 + 6.045 6.071 6.132 6.717 11.506 12.735 13.639 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334929 0.000000 + 2 C -0.114096 0.000000 + 3 N -0.422610 0.000000 + 4 H 0.103334 0.000000 + 5 H 0.102694 0.000000 + 6 H 0.100631 0.000000 + 7 H 0.112624 0.000000 + 8 H 0.112472 0.000000 + 9 H 0.169505 0.000000 + 10 H 0.170374 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9704 Y -0.8347 Z 0.0796 + Tot 1.2825 + Quadrupole Moments (Debye-Ang) + XX -24.3533 XY 2.2623 YY -20.1490 + XZ 0.0132 YZ -0.0194 ZZ -19.1884 + Octopole Moments (Debye-Ang^2) + XXX 4.0154 XXY -3.3760 XYY -2.3942 + YYY -1.5903 XXZ -0.3590 XYZ 0.3225 + YYZ 0.2237 XZZ -2.3114 YZZ -0.6613 + ZZZ 0.6306 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.1871 XXXY 10.5820 XXYY -39.7370 + XYYY 5.1016 YYYY -60.1490 XXXZ 7.3097 + XXYZ 1.2991 XYYZ 2.7246 YYYZ 2.9524 + XXZZ -33.9307 XYZZ 2.9117 YYZZ -16.1335 + XZZZ 3.5856 YZZZ 1.2782 ZZZZ -39.0625 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000645 0.0000940 -0.0000112 -0.0000585 0.0001242 -0.0000457 + 2 -0.0001140 0.0001058 0.0000230 -0.0000578 0.0000124 0.0001156 + 3 -0.0000862 -0.0003166 0.0001347 0.0001690 0.0000555 0.0001243 + 7 8 9 10 + 1 0.0001526 -0.0001571 0.0000650 -0.0000989 + 2 -0.0000234 -0.0001232 -0.0000294 0.0000910 + 3 -0.0000766 0.0000245 -0.0000123 -0.0000164 + Max gradient component = 3.166E-04 + RMS gradient = 1.068E-04 + Gradient time: CPU 5.92 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2444220668 -0.2769386907 -0.0445892500 + 2 C -0.0511551330 0.5561522179 -0.1264155450 + 3 N -1.2966304602 -0.1482241766 0.1716844846 + 4 H 1.9380713596 0.1232852241 0.6942642701 + 5 H 1.7687763099 -0.3139432860 -0.9978705121 + 6 H 1.0171227152 -1.3027125650 0.2466954818 + 7 H -0.1531237703 0.9829443041 -1.1233546755 + 8 H 0.0091498052 1.4033262307 0.5555262627 + 9 H -1.4221846784 -0.9192737791 -0.4732586744 + 10 H -1.2504513616 -0.5562179467 1.0976758984 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147468662 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -120.000 -120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004986 0.013983 0.071784 0.074912 0.082169 0.087973 + 0.116276 0.152337 0.159998 0.160155 0.160627 0.163779 + 0.207304 0.231783 0.287338 0.347990 0.349071 0.349356 + 0.349860 0.367155 0.372945 0.454939 0.458232 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000181 + Step Taken. Stepsize is 0.015588 + + Maximum Tolerance Cnvgd? + Gradient 0.000211 0.000300 YES + Displacement 0.009497 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.014130 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2445665892 -0.2768243922 -0.0439963227 + 2 C -0.0511487671 0.5560691669 -0.1262783473 + 3 N -1.2966150572 -0.1479074153 0.1727927088 + 4 H 1.9382275151 0.1243351533 0.6943182482 + 5 H 1.7686546599 -0.3146201391 -0.9973523760 + 6 H 1.0177233792 -1.3024596512 0.2482953646 + 7 H -0.1538836553 0.9815180874 -1.1236680861 + 8 H 0.0098501647 1.4041922908 0.5544896758 + 9 H -1.4252526060 -0.9159208553 -0.4750864142 + 10 H -1.2481253694 -0.5599847125 1.0968432894 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6490625432 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542518 + N ( 3) 2.553668 1.461579 + H ( 4) 1.089588 2.194856 3.287904 + H ( 5) 1.088570 2.197397 3.285257 1.755900 + H ( 6) 1.090330 2.176447 2.587442 1.755565 1.758227 + H ( 7) 2.169050 1.089196 2.064521 2.901166 2.322086 2.910584 + H ( 8) 2.169914 1.089256 2.064354 2.318669 2.907907 2.904398 + H ( 9) 2.778888 2.043669 1.012985 3.709803 3.291712 2.576980 + H ( 10) 2.755940 2.043124 1.012931 3.283773 3.680601 2.530884 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738297 + H ( 9) 2.374302 2.915900 + H ( 10) 2.916208 2.394711 1.621428 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000019 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17810 function pairs ( 22312 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0649397239 3.46E-02 + 2 -134.9314963329 1.34E-02 + 3 -135.0965145833 3.96E-03 + 4 -135.1181536674 2.85E-03 + 5 -135.1471533712 2.88E-04 + 6 -135.1474548313 5.80E-05 + 7 -135.1474694780 8.51E-06 + 8 -135.1474698225 3.09E-06 + 9 -135.1474698593 8.85E-07 + 10 -135.1474698633 1.10E-07 + 11 -135.1474698633 2.64E-08 + 12 -135.1474698631 5.57E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 25.64 s + SCF energy in the final basis set = -135.1474698631 + Total energy in the final basis set = -135.1474698631 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.784 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.058 1.078 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.817 1.845 + 2.207 2.238 2.284 2.381 2.398 2.497 2.519 2.533 + 2.591 2.631 2.675 2.679 2.797 2.823 2.830 2.883 + 2.890 2.939 2.964 2.973 2.999 3.011 3.055 3.064 + 3.089 3.109 3.149 3.199 3.230 3.252 3.307 3.314 + 3.318 3.348 3.361 3.407 3.428 3.431 3.480 3.498 + 3.508 3.536 3.549 3.589 3.633 3.634 3.652 3.682 + 3.741 3.753 3.802 3.862 3.877 3.882 3.892 3.938 + 3.949 3.955 3.976 4.011 4.061 4.082 4.091 4.109 + 4.172 4.176 4.202 4.270 4.277 4.311 4.344 4.348 + 4.433 4.442 4.456 4.608 4.707 4.710 4.807 4.817 + 4.834 4.893 4.925 4.967 4.986 5.020 5.045 5.083 + 5.142 5.242 5.267 5.322 5.347 5.364 5.382 5.432 + 5.519 5.585 5.666 5.735 5.744 5.796 5.824 5.868 + 6.045 6.071 6.132 6.717 11.506 12.735 13.639 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.784 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.058 1.078 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.817 1.845 + 2.207 2.238 2.284 2.381 2.398 2.497 2.519 2.533 + 2.591 2.631 2.675 2.679 2.797 2.823 2.830 2.883 + 2.890 2.939 2.964 2.973 2.999 3.011 3.055 3.064 + 3.089 3.109 3.149 3.199 3.230 3.252 3.307 3.314 + 3.318 3.348 3.361 3.407 3.428 3.431 3.480 3.498 + 3.508 3.536 3.549 3.589 3.633 3.634 3.652 3.682 + 3.741 3.753 3.802 3.862 3.877 3.882 3.892 3.938 + 3.949 3.955 3.976 4.011 4.061 4.082 4.091 4.109 + 4.172 4.176 4.202 4.270 4.277 4.311 4.344 4.348 + 4.433 4.442 4.456 4.608 4.707 4.710 4.807 4.817 + 4.834 4.893 4.925 4.967 4.986 5.020 5.045 5.083 + 5.142 5.242 5.267 5.322 5.347 5.364 5.382 5.432 + 5.519 5.585 5.666 5.735 5.744 5.796 5.824 5.868 + 6.045 6.071 6.132 6.717 11.506 12.735 13.639 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334903 0.000000 + 2 C -0.114089 0.000000 + 3 N -0.422562 0.000000 + 4 H 0.103352 0.000000 + 5 H 0.102687 0.000000 + 6 H 0.100613 0.000000 + 7 H 0.112643 0.000000 + 8 H 0.112421 0.000000 + 9 H 0.169581 0.000000 + 10 H 0.170256 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9694 Y -0.8368 Z 0.0718 + Tot 1.2826 + Quadrupole Moments (Debye-Ang) + XX -24.3479 XY 2.2667 YY -20.1524 + XZ 0.0340 YZ -0.0264 ZZ -19.1898 + Octopole Moments (Debye-Ang^2) + XXX 3.9957 XXY -3.3882 XYY -2.3896 + YYY -1.5886 XXZ -0.4103 XYZ 0.3291 + YYZ 0.2242 XZZ -2.3077 YZZ -0.6728 + ZZZ 0.5920 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.1787 XXXY 10.6061 XXYY -39.7382 + XYYY 5.0951 YYYY -60.1450 XXXZ 7.3786 + XXYZ 1.3035 XYYZ 2.7164 YYYZ 2.9516 + XXZZ -33.9492 XYZZ 2.9199 YYZZ -16.1261 + XZZZ 3.5975 YZZZ 1.2830 ZZZZ -39.0762 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000281 0.0000878 -0.0000300 -0.0000669 0.0001045 -0.0000340 + 2 -0.0000801 0.0001118 0.0000253 -0.0000586 0.0000097 0.0000823 + 3 -0.0000819 -0.0003117 0.0001413 0.0001746 0.0000762 0.0001331 + 7 8 9 10 + 1 0.0001115 -0.0001119 0.0000344 -0.0000674 + 2 -0.0000591 -0.0000896 -0.0000007 0.0000590 + 3 -0.0000637 0.0000159 -0.0000416 -0.0000421 + Max gradient component = 3.117E-04 + RMS gradient = 9.783E-05 + Gradient time: CPU 6.02 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2445665892 -0.2768243922 -0.0439963227 + 2 C -0.0511487671 0.5560691669 -0.1262783473 + 3 N -1.2966150572 -0.1479074153 0.1727927088 + 4 H 1.9382275151 0.1243351533 0.6943182482 + 5 H 1.7686546599 -0.3146201391 -0.9973523760 + 6 H 1.0177233792 -1.3024596512 0.2482953646 + 7 H -0.1538836553 0.9815180874 -1.1236680861 + 8 H 0.0098501647 1.4041922908 0.5544896758 + 9 H -1.4252526060 -0.9159208553 -0.4750864142 + 10 H -1.2481253694 -0.5599847125 1.0968432894 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147469863 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -120.000 -120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004679 0.013949 0.071782 0.072683 0.080053 0.082588 + 0.115867 0.145119 0.159773 0.160042 0.160424 0.160728 + 0.198314 0.222736 0.286395 0.346984 0.348420 0.349149 + 0.349570 0.355678 0.373267 0.454959 0.457752 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.006810 + + Maximum Tolerance Cnvgd? + Gradient 0.000129 0.000300 YES + Displacement 0.004542 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005737 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2446969856 -0.2767048882 -0.0436043958 + 2 C -0.0511915693 0.5559390080 -0.1260014591 + 3 N -1.2966622375 -0.1477953503 0.1731968006 + 4 H 1.9383595532 0.1246602339 0.6945431531 + 5 H 1.7684433429 -0.3147048448 -0.9970991670 + 6 H 1.0182099841 -1.3025582781 0.2485036018 + 7 H -0.1543831641 0.9807225423 -1.1236361133 + 8 H 0.0104878115 1.4049277577 0.5537242426 + 9 H -1.4263670039 -0.9146669229 -0.4757952322 + 10 H -1.2475968494 -0.5614217246 1.0965263098 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6482574851 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542534 + N ( 3) 2.553846 1.461492 + H ( 4) 1.089552 2.194905 3.288069 + H ( 5) 1.088534 2.197249 3.285167 1.756009 + H ( 6) 1.090412 2.176669 2.588007 1.755728 1.757905 + H ( 7) 2.169105 1.089204 2.064008 2.901412 2.321940 2.910518 + H ( 8) 2.169784 1.089318 2.065040 2.318535 2.907335 2.905021 + H ( 9) 2.779994 2.043562 1.012969 3.710967 3.292192 2.578958 + H ( 10) 2.755447 2.043148 1.012932 3.283690 3.679760 2.530278 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738008 + H ( 9) 2.372792 2.916330 + H ( 10) 2.915895 2.396652 1.621399 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000019 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17810 function pairs ( 22312 Cartesian) + Smallest overlap matrix eigenvalue = 6.78E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0649816843 3.46E-02 + 2 -134.9314946381 1.34E-02 + 3 -135.0965116821 3.96E-03 + 4 -135.1181538937 2.85E-03 + 5 -135.1471539551 2.88E-04 + 6 -135.1474552399 5.81E-05 + 7 -135.1474698879 8.51E-06 + 8 -135.1474702324 3.09E-06 + 9 -135.1474702692 8.85E-07 + 10 -135.1474702732 1.10E-07 + 11 -135.1474702732 2.64E-08 + 12 -135.1474702730 5.57E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.85 s wall 25.93 s + SCF energy in the final basis set = -135.1474702730 + Total energy in the final basis set = -135.1474702730 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.198 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.784 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.058 1.078 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.335 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.817 1.845 + 2.207 2.239 2.284 2.381 2.398 2.497 2.519 2.533 + 2.591 2.631 2.675 2.679 2.797 2.823 2.830 2.883 + 2.890 2.939 2.964 2.973 2.999 3.012 3.055 3.064 + 3.089 3.109 3.149 3.199 3.229 3.252 3.307 3.314 + 3.318 3.348 3.361 3.407 3.428 3.431 3.480 3.498 + 3.508 3.536 3.549 3.589 3.632 3.634 3.652 3.682 + 3.741 3.753 3.802 3.862 3.877 3.882 3.892 3.938 + 3.949 3.955 3.976 4.011 4.061 4.081 4.091 4.109 + 4.172 4.176 4.202 4.270 4.277 4.311 4.344 4.348 + 4.432 4.443 4.455 4.608 4.707 4.710 4.807 4.817 + 4.834 4.893 4.925 4.967 4.986 5.020 5.045 5.083 + 5.143 5.242 5.267 5.323 5.347 5.364 5.382 5.432 + 5.519 5.585 5.666 5.735 5.744 5.796 5.824 5.868 + 6.045 6.071 6.132 6.718 11.506 12.735 13.638 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.198 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.784 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.058 1.078 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.335 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.817 1.845 + 2.207 2.239 2.284 2.381 2.398 2.497 2.519 2.533 + 2.591 2.631 2.675 2.679 2.797 2.823 2.830 2.883 + 2.890 2.939 2.964 2.973 2.999 3.012 3.055 3.064 + 3.089 3.109 3.149 3.199 3.229 3.252 3.307 3.314 + 3.318 3.348 3.361 3.407 3.428 3.431 3.480 3.498 + 3.508 3.536 3.549 3.589 3.632 3.634 3.652 3.682 + 3.741 3.753 3.802 3.862 3.877 3.882 3.892 3.938 + 3.949 3.955 3.976 4.011 4.061 4.081 4.091 4.109 + 4.172 4.176 4.202 4.270 4.277 4.311 4.344 4.348 + 4.432 4.443 4.455 4.608 4.707 4.710 4.807 4.817 + 4.834 4.893 4.925 4.967 4.986 5.020 5.045 5.083 + 5.143 5.242 5.267 5.323 5.347 5.364 5.382 5.432 + 5.519 5.585 5.666 5.735 5.744 5.796 5.824 5.868 + 6.045 6.071 6.132 6.718 11.506 12.735 13.638 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334915 0.000000 + 2 C -0.114070 0.000000 + 3 N -0.422511 0.000000 + 4 H 0.103382 0.000000 + 5 H 0.102700 0.000000 + 6 H 0.100584 0.000000 + 7 H 0.112630 0.000000 + 8 H 0.112370 0.000000 + 9 H 0.169627 0.000000 + 10 H 0.170202 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9686 Y -0.8377 Z 0.0689 + Tot 1.2825 + Quadrupole Moments (Debye-Ang) + XX -24.3450 XY 2.2688 YY -20.1528 + XZ 0.0417 YZ -0.0281 ZZ -19.1914 + Octopole Moments (Debye-Ang^2) + XXX 3.9857 XXY -3.3936 XYY -2.3871 + YYY -1.5869 XXZ -0.4282 XYZ 0.3327 + YYZ 0.2221 XZZ -2.3070 YZZ -0.6782 + ZZZ 0.5728 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.1892 XXXY 10.6151 XXYY -39.7399 + XYYY 5.0919 YYYY -60.1382 XXXZ 7.4008 + XXYZ 1.3047 XYYZ 2.7119 YYYZ 2.9515 + XXZZ -33.9562 XYZZ 2.9233 YYZZ -16.1248 + XZZZ 3.5978 YZZZ 1.2839 ZZZZ -39.0782 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000343 0.0000316 -0.0000276 -0.0000765 0.0000639 -0.0000233 + 2 0.0000205 0.0000310 0.0000313 -0.0000585 -0.0000214 0.0000239 + 3 -0.0000443 -0.0002096 0.0000628 0.0001681 0.0000903 0.0001088 + 7 8 9 10 + 1 0.0000668 -0.0000327 0.0000170 -0.0000536 + 2 -0.0000575 -0.0000174 0.0000017 0.0000463 + 3 -0.0000505 -0.0000249 -0.0000494 -0.0000513 + Max gradient component = 2.096E-04 + RMS gradient = 6.856E-05 + Gradient time: CPU 6.04 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2446969856 -0.2767048882 -0.0436043958 + 2 C -0.0511915693 0.5559390080 -0.1260014591 + 3 N -1.2966622375 -0.1477953503 0.1731968006 + 4 H 1.9383595532 0.1246602339 0.6945431531 + 5 H 1.7684433429 -0.3147048448 -0.9970991670 + 6 H 1.0182099841 -1.3025582781 0.2485036018 + 7 H -0.1543831641 0.9807225423 -1.1236361133 + 8 H 0.0104878115 1.4049277577 0.5537242426 + 9 H -1.4263670039 -0.9146669229 -0.4757952322 + 10 H -1.2475968494 -0.5614217246 1.0965263098 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147470273 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -120.000 -120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.005208 0.013494 0.055896 0.071809 0.076114 0.082252 + 0.115856 0.146050 0.159256 0.160012 0.160442 0.160884 + 0.198330 0.221941 0.286446 0.343714 0.348182 0.349172 + 0.349503 0.354674 0.374437 0.454960 0.457767 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001483 + + Maximum Tolerance Cnvgd? + Gradient 0.000056 0.000300 YES + Displacement 0.000796 0.001200 YES + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542534 + N ( 3) 2.553846 1.461492 + H ( 4) 1.089552 2.194905 3.288069 + H ( 5) 1.088534 2.197249 3.285167 1.756009 + H ( 6) 1.090412 2.176669 2.588007 1.755728 1.757905 + H ( 7) 2.169105 1.089204 2.064008 2.901412 2.321940 2.910518 + H ( 8) 2.169784 1.089318 2.065040 2.318535 2.907335 2.905021 + H ( 9) 2.779994 2.043562 1.012969 3.710967 3.292192 2.578958 + H ( 10) 2.755447 2.043148 1.012932 3.283690 3.679760 2.530278 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738008 + H ( 9) 2.372792 2.916330 + H ( 10) 2.915895 2.396652 1.621399 + + Final energy is -135.147470273015 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2446969856 -0.2767048882 -0.0436043958 + 2 C -0.0511915693 0.5559390080 -0.1260014591 + 3 N -1.2966622375 -0.1477953503 0.1731968006 + 4 H 1.9383595532 0.1246602339 0.6945431531 + 5 H 1.7684433429 -0.3147048448 -0.9970991670 + 6 H 1.0182099841 -1.3025582781 0.2485036018 + 7 H -0.1543831641 0.9807225423 -1.1236361133 + 8 H 0.0104878115 1.4049277577 0.5537242426 + 9 H -1.4263670039 -0.9146669229 -0.4757952322 + 10 H -1.2475968494 -0.5614217246 1.0965263098 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089204 +H 1 1.089318 2 105.839590 +N 1 1.461492 2 107.131315 3 -114.154245 0 +H 4 1.012932 1 109.996219 2 179.975420 0 +H 4 1.012969 1 110.028739 2 -63.215999 0 +C 1 1.542534 2 109.817953 3 118.534776 0 +H 7 1.088534 1 112.102708 2 2.697329 0 +H 7 1.089552 1 111.851011 2 -118.078286 0 +H 7 1.090412 1 110.343312 2 122.560139 0 +$end + +PES scan, value: -120.0000 energy: -135.1474702730 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542534 + N ( 3) 2.553846 1.461492 + H ( 4) 1.089552 2.194905 3.288069 + H ( 5) 1.088534 2.197249 3.285167 1.756009 + H ( 6) 1.090412 2.176669 2.588007 1.755728 1.757905 + H ( 7) 2.169105 1.089204 2.064008 2.901412 2.321940 2.910518 + H ( 8) 2.169784 1.089318 2.065040 2.318535 2.907335 2.905021 + H ( 9) 2.779994 2.043562 1.012969 3.710967 3.292192 2.578958 + H ( 10) 2.755447 2.043148 1.012932 3.283690 3.679760 2.530278 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738008 + H ( 9) 2.372792 2.916330 + H ( 10) 2.915895 2.396652 1.621399 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000019 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0649816824 3.46E-02 + 2 -134.9314946361 1.34E-02 + 3 -135.0965116801 3.96E-03 + 4 -135.1181538917 2.85E-03 + 5 -135.1471539531 2.88E-04 + 6 -135.1474552379 5.81E-05 + 7 -135.1474698859 8.51E-06 + 8 -135.1474702305 3.09E-06 + 9 -135.1474702673 8.85E-07 + 10 -135.1474702713 1.10E-07 + 11 -135.1474702713 2.64E-08 + 12 -135.1474702711 5.57E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.04 s wall 24.61 s + SCF energy in the final basis set = -135.1474702711 + Total energy in the final basis set = -135.1474702711 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.198 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.784 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.058 1.078 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.335 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.817 1.845 + 2.207 2.239 2.284 2.381 2.398 2.497 2.519 2.533 + 2.591 2.631 2.675 2.679 2.797 2.823 2.830 2.883 + 2.890 2.939 2.964 2.973 2.999 3.012 3.055 3.064 + 3.089 3.109 3.149 3.199 3.229 3.252 3.307 3.314 + 3.318 3.348 3.361 3.407 3.428 3.431 3.480 3.498 + 3.508 3.536 3.549 3.589 3.632 3.634 3.652 3.682 + 3.741 3.753 3.802 3.862 3.877 3.882 3.892 3.938 + 3.949 3.955 3.976 4.011 4.061 4.081 4.091 4.109 + 4.172 4.176 4.202 4.270 4.277 4.311 4.344 4.348 + 4.432 4.443 4.455 4.608 4.707 4.710 4.807 4.817 + 4.834 4.893 4.925 4.967 4.986 5.020 5.045 5.083 + 5.143 5.242 5.267 5.323 5.347 5.364 5.382 5.432 + 5.519 5.585 5.666 5.735 5.744 5.796 5.824 5.868 + 6.045 6.071 6.132 6.718 11.506 12.735 13.638 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.198 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.784 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.058 1.078 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.335 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.817 1.845 + 2.207 2.239 2.284 2.381 2.398 2.497 2.519 2.533 + 2.591 2.631 2.675 2.679 2.797 2.823 2.830 2.883 + 2.890 2.939 2.964 2.973 2.999 3.012 3.055 3.064 + 3.089 3.109 3.149 3.199 3.229 3.252 3.307 3.314 + 3.318 3.348 3.361 3.407 3.428 3.431 3.480 3.498 + 3.508 3.536 3.549 3.589 3.632 3.634 3.652 3.682 + 3.741 3.753 3.802 3.862 3.877 3.882 3.892 3.938 + 3.949 3.955 3.976 4.011 4.061 4.081 4.091 4.109 + 4.172 4.176 4.202 4.270 4.277 4.311 4.344 4.348 + 4.432 4.443 4.455 4.608 4.707 4.710 4.807 4.817 + 4.834 4.893 4.925 4.967 4.986 5.020 5.045 5.083 + 5.143 5.242 5.267 5.323 5.347 5.364 5.382 5.432 + 5.519 5.585 5.666 5.735 5.744 5.796 5.824 5.868 + 6.045 6.071 6.132 6.718 11.506 12.735 13.638 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334915 0.000000 + 2 C -0.114070 0.000000 + 3 N -0.422511 0.000000 + 4 H 0.103382 0.000000 + 5 H 0.102700 0.000000 + 6 H 0.100584 0.000000 + 7 H 0.112630 0.000000 + 8 H 0.112370 0.000000 + 9 H 0.169627 0.000000 + 10 H 0.170202 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9686 Y -0.8377 Z 0.0689 + Tot 1.2825 + Quadrupole Moments (Debye-Ang) + XX -24.3450 XY 2.2688 YY -20.1528 + XZ 0.0417 YZ -0.0281 ZZ -19.1914 + Octopole Moments (Debye-Ang^2) + XXX 3.9857 XXY -3.3936 XYY -2.3871 + YYY -1.5869 XXZ -0.4282 XYZ 0.3327 + YYZ 0.2221 XZZ -2.3070 YZZ -0.6782 + ZZZ 0.5728 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.1892 XXXY 10.6151 XXYY -39.7399 + XYYY 5.0919 YYYY -60.1382 XXXZ 7.4008 + XXYZ 1.3047 XYYZ 2.7119 YYYZ 2.9515 + XXZZ -33.9562 XYZZ 2.9233 YYZZ -16.1248 + XZZZ 3.5978 YZZZ 1.2839 ZZZZ -39.0782 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000343 0.0000316 -0.0000276 -0.0000765 0.0000639 -0.0000233 + 2 0.0000205 0.0000310 0.0000313 -0.0000585 -0.0000214 0.0000239 + 3 -0.0000443 -0.0002096 0.0000628 0.0001681 0.0000903 0.0001088 + 7 8 9 10 + 1 0.0000668 -0.0000327 0.0000170 -0.0000536 + 2 -0.0000575 -0.0000174 0.0000017 0.0000463 + 3 -0.0000505 -0.0000249 -0.0000494 -0.0000513 + Max gradient component = 2.096E-04 + RMS gradient = 6.856E-05 + Gradient time: CPU 5.96 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2446969856 -0.2767048882 -0.0436043958 + 2 C -0.0511915693 0.5559390080 -0.1260014591 + 3 N -1.2966622375 -0.1477953503 0.1731968006 + 4 H 1.9383595532 0.1246602339 0.6945431531 + 5 H 1.7684433429 -0.3147048448 -0.9970991670 + 6 H 1.0182099841 -1.3025582781 0.2485036018 + 7 H -0.1543831641 0.9807225423 -1.1236361133 + 8 H 0.0104878115 1.4049277577 0.5537242426 + 9 H -1.4263670039 -0.9146669229 -0.4757952322 + 10 H -1.2475968494 -0.5614217246 1.0965263098 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147470271 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -120.000 -110.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053752 0.071890 0.075004 0.080972 + 0.082611 0.115742 0.136833 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220142 0.282956 0.347651 0.348645 + 0.348916 0.349048 0.349826 0.367782 0.454790 0.454851 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01572266 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01431137 + Step Taken. Stepsize is 0.171945 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171943 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.294658 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2508082855 -0.2621571008 -0.0674084749 + 2 C -0.0548643448 0.5535999847 -0.1631852446 + 3 N -1.2863174022 -0.1476706094 0.1939920080 + 4 H 1.8803663593 0.0764823446 0.7548309009 + 5 H 1.8163872731 -0.3013897738 -0.9966435956 + 6 H 0.9975938275 -1.2865834324 0.2073244009 + 7 H -0.1443314592 1.0015391474 -1.1519923201 + 8 H -0.0158744733 1.3858157947 0.5386290953 + 9 H -1.4380445636 -0.9256013197 -0.4368104452 + 10 H -1.2017266491 -0.5456375024 1.1216214158 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6940532494 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542535 + N ( 3) 2.553124 1.461449 + H ( 4) 1.089540 2.194428 3.223767 + H ( 5) 1.088530 2.219739 3.326863 1.792915 + H ( 6) 1.090433 2.152027 2.552166 1.713767 1.758001 + H ( 7) 2.172479 1.089217 2.106297 2.931059 2.359274 2.896073 + H ( 8) 2.165082 1.089333 2.020985 2.314482 2.925903 2.877255 + H ( 9) 2.794020 2.043550 1.012970 3.665519 3.360711 2.545104 + H ( 10) 2.740270 2.043121 1.012931 3.165575 3.695364 2.494384 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738497 + H ( 9) 2.428796 2.883869 + H ( 10) 2.946381 2.340222 1.621397 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000015 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17817 function pairs ( 22318 Cartesian) + Smallest overlap matrix eigenvalue = 6.52E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0661473578 3.46E-02 + 2 -134.9299911821 1.34E-02 + 3 -135.0950290356 3.96E-03 + 4 -135.1167463699 2.85E-03 + 5 -135.1457739754 2.89E-04 + 6 -135.1460780185 5.81E-05 + 7 -135.1460927076 8.56E-06 + 8 -135.1460930577 3.13E-06 + 9 -135.1460930957 8.90E-07 + 10 -135.1460930998 1.17E-07 + 11 -135.1460930998 2.93E-08 + 12 -135.1460930996 6.58E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.98 s wall 26.18 s + SCF energy in the final basis set = -135.1460930996 + Total energy in the final basis set = -135.1460930996 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.502 + -0.482 -0.474 -0.417 -0.396 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.140 0.149 0.194 0.234 + 0.255 0.306 0.319 0.339 0.365 0.384 0.418 0.452 + 0.466 0.472 0.508 0.509 0.523 0.530 0.532 0.587 + 0.596 0.605 0.606 0.651 0.783 0.824 0.844 0.879 + 0.950 0.962 0.977 0.994 1.013 1.060 1.078 1.098 + 1.107 1.128 1.145 1.161 1.227 1.240 1.292 1.322 + 1.326 1.338 1.347 1.368 1.379 1.402 1.442 1.507 + 1.555 1.561 1.597 1.625 1.692 1.716 1.836 1.845 + 2.208 2.239 2.285 2.375 2.401 2.503 2.517 2.538 + 2.594 2.632 2.670 2.677 2.806 2.824 2.831 2.882 + 2.890 2.938 2.964 2.971 2.998 3.011 3.047 3.064 + 3.088 3.112 3.143 3.205 3.227 3.248 3.304 3.315 + 3.323 3.354 3.357 3.406 3.428 3.432 3.480 3.495 + 3.516 3.535 3.543 3.574 3.625 3.639 3.662 3.692 + 3.743 3.747 3.794 3.850 3.867 3.883 3.896 3.945 + 3.955 3.960 3.975 4.011 4.076 4.087 4.093 4.113 + 4.166 4.179 4.207 4.260 4.270 4.317 4.346 4.350 + 4.431 4.444 4.447 4.621 4.702 4.707 4.796 4.820 + 4.837 4.889 4.921 4.971 4.989 5.023 5.057 5.099 + 5.136 5.208 5.264 5.326 5.366 5.381 5.394 5.417 + 5.521 5.583 5.667 5.720 5.752 5.801 5.835 5.868 + 6.037 6.073 6.142 6.719 11.514 12.757 13.610 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.502 + -0.482 -0.474 -0.417 -0.396 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.140 0.149 0.194 0.234 + 0.255 0.306 0.319 0.339 0.365 0.384 0.418 0.452 + 0.466 0.472 0.508 0.509 0.523 0.530 0.532 0.587 + 0.596 0.605 0.606 0.651 0.783 0.824 0.844 0.879 + 0.950 0.962 0.977 0.994 1.013 1.060 1.078 1.098 + 1.107 1.128 1.145 1.161 1.227 1.240 1.292 1.322 + 1.326 1.338 1.347 1.368 1.379 1.402 1.442 1.507 + 1.555 1.561 1.597 1.625 1.692 1.716 1.836 1.845 + 2.208 2.239 2.285 2.375 2.401 2.503 2.517 2.538 + 2.594 2.632 2.670 2.677 2.806 2.824 2.831 2.882 + 2.890 2.938 2.964 2.971 2.998 3.011 3.047 3.064 + 3.088 3.112 3.143 3.205 3.227 3.248 3.304 3.315 + 3.323 3.354 3.357 3.406 3.428 3.432 3.480 3.495 + 3.516 3.535 3.543 3.574 3.625 3.639 3.662 3.692 + 3.743 3.747 3.794 3.850 3.867 3.883 3.896 3.945 + 3.955 3.960 3.975 4.011 4.076 4.087 4.093 4.113 + 4.166 4.179 4.207 4.260 4.270 4.317 4.346 4.350 + 4.431 4.444 4.447 4.621 4.702 4.707 4.796 4.820 + 4.837 4.889 4.921 4.971 4.989 5.023 5.057 5.099 + 5.136 5.208 5.264 5.326 5.366 5.381 5.394 5.417 + 5.521 5.583 5.667 5.720 5.752 5.801 5.835 5.868 + 6.037 6.073 6.142 6.719 11.514 12.757 13.610 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.339903 0.000000 + 2 C -0.112568 0.000000 + 3 N -0.421676 0.000000 + 4 H 0.107247 0.000000 + 5 H 0.104187 0.000000 + 6 H 0.098240 0.000000 + 7 H 0.113529 0.000000 + 8 H 0.111832 0.000000 + 9 H 0.167361 0.000000 + 10 H 0.171749 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9578 Y -0.8490 Z 0.0762 + Tot 1.2821 + Quadrupole Moments (Debye-Ang) + XX -24.4167 XY 2.1569 YY -20.2684 + XZ 0.0772 YZ -0.1249 ZZ -19.0408 + Octopole Moments (Debye-Ang^2) + XXX 3.5464 XXY -3.6190 XYY -2.5976 + YYY -1.7095 XXZ -0.5375 XYZ 0.3055 + YYZ 0.2686 XZZ -2.0460 YZZ -0.6730 + ZZZ 1.2950 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.4955 XXXY 9.9640 XXYY -39.6156 + XYYY 5.1803 YYYY -60.0536 XXXZ 8.4612 + XXYZ 1.3848 XYYZ 2.9367 YYYZ 3.2731 + XXZZ -33.7309 XYZZ 2.7820 YYZZ -16.1870 + XZZZ 4.6200 YZZZ 1.5751 ZZZZ -39.8272 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0050511 -0.0026498 0.0013412 -0.0030491 -0.0008327 0.0002535 + 2 0.0068937 -0.0047086 0.0022716 -0.0040644 -0.0029448 0.0026972 + 3 -0.0060619 -0.0100499 0.0076686 0.0042647 -0.0019465 0.0037227 + 7 8 9 10 + 1 0.0043400 -0.0042762 0.0006907 -0.0008687 + 2 0.0028765 -0.0030457 0.0007587 -0.0007342 + 3 0.0000391 0.0024079 -0.0002139 0.0001692 + Max gradient component = 1.005E-02 + RMS gradient = 3.860E-03 + Gradient time: CPU 6.02 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2508082855 -0.2621571008 -0.0674084749 + 2 C -0.0548643448 0.5535999847 -0.1631852446 + 3 N -1.2863174022 -0.1476706094 0.1939920080 + 4 H 1.8803663593 0.0764823446 0.7548309009 + 5 H 1.8163872731 -0.3013897738 -0.9966435956 + 6 H 0.9975938275 -1.2865834324 0.2073244009 + 7 H -0.1443314592 1.0015391474 -1.1519923201 + 8 H -0.0158744733 1.3858157947 0.5386290953 + 9 H -1.4380445636 -0.9256013197 -0.4368104452 + 10 H -1.2017266491 -0.5456375024 1.1216214158 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146093100 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -110.148 -110.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.956995 0.045018 0.065907 0.071892 0.075688 0.081025 + 0.082838 0.115742 0.147975 0.160000 0.165575 0.220158 + 0.282969 0.348161 0.348647 0.348983 0.349296 0.351455 + 0.367807 0.454826 0.455034 1.048136 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00005247 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00080275 + Step Taken. Stepsize is 0.092386 + + Maximum Tolerance Cnvgd? + Gradient 0.008020 0.000300 NO + Displacement 0.067453 0.001200 NO + Energy change 0.001377 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.077860 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2500931383 -0.2636804562 -0.0624335208 + 2 C -0.0548787102 0.5533120510 -0.1610514594 + 3 N -1.2882751168 -0.1472883133 0.1915295522 + 4 H 1.8776401913 0.0701805081 0.7630888908 + 5 H 1.8205386903 -0.2851245179 -0.9874838264 + 6 H 1.0013155216 -1.2963890843 0.1918795320 + 7 H -0.1591883884 0.9909175328 -1.1521218607 + 8 H -0.0001973241 1.3949331532 0.5299410030 + 9 H -1.4424013559 -0.9295304601 -0.4341553107 + 10 H -1.2006497929 -0.5389328804 1.1211647407 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6737044877 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542775 + N ( 3) 2.553695 1.461650 + H ( 4) 1.089388 2.195924 3.224437 + H ( 5) 1.087008 2.214307 3.327731 1.787179 + H ( 6) 1.092269 2.159051 2.561769 1.720970 1.756326 + H ( 7) 2.178878 1.088393 2.091829 2.943545 2.361082 2.895666 + H ( 8) 2.159892 1.090315 2.037674 2.309892 2.905211 2.891458 + H ( 9) 2.798403 2.049055 1.013479 3.668173 3.371678 2.549168 + H ( 10) 2.735472 2.037123 1.012564 3.158339 3.693020 2.507182 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737194 + H ( 9) 2.418725 2.900442 + H ( 10) 2.931368 2.351695 1.621737 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000016 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17811 function pairs ( 22312 Cartesian) + Smallest overlap matrix eigenvalue = 6.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0648114388 3.46E-02 + 2 -134.9305860557 1.34E-02 + 3 -135.0956718907 3.96E-03 + 4 -135.1173698688 2.85E-03 + 5 -135.1463828192 2.88E-04 + 6 -135.1466858571 5.80E-05 + 7 -135.1467005265 8.54E-06 + 8 -135.1467008749 3.12E-06 + 9 -135.1467009126 8.88E-07 + 10 -135.1467009166 1.16E-07 + 11 -135.1467009166 2.89E-08 + 12 -135.1467009164 6.48E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.08 s wall 26.68 s + SCF energy in the final basis set = -135.1467009164 + Total energy in the final basis set = -135.1467009164 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.501 + -0.482 -0.474 -0.417 -0.396 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.140 0.150 0.195 0.233 + 0.255 0.306 0.319 0.340 0.365 0.384 0.417 0.452 + 0.466 0.472 0.507 0.509 0.522 0.530 0.533 0.587 + 0.596 0.605 0.607 0.650 0.783 0.820 0.848 0.879 + 0.949 0.962 0.974 0.995 1.014 1.060 1.078 1.099 + 1.108 1.129 1.147 1.159 1.228 1.239 1.293 1.321 + 1.324 1.338 1.344 1.367 1.379 1.403 1.442 1.509 + 1.554 1.562 1.596 1.626 1.691 1.717 1.834 1.845 + 2.209 2.240 2.286 2.375 2.399 2.502 2.516 2.536 + 2.594 2.633 2.670 2.676 2.805 2.823 2.832 2.882 + 2.889 2.937 2.965 2.972 2.999 3.011 3.046 3.063 + 3.087 3.111 3.144 3.205 3.229 3.248 3.310 3.315 + 3.319 3.351 3.356 3.408 3.427 3.431 3.479 3.495 + 3.515 3.536 3.543 3.576 3.625 3.640 3.659 3.690 + 3.742 3.747 3.797 3.852 3.867 3.881 3.898 3.946 + 3.955 3.959 3.974 4.012 4.076 4.086 4.091 4.113 + 4.168 4.176 4.203 4.262 4.271 4.315 4.346 4.349 + 4.430 4.447 4.448 4.620 4.703 4.707 4.797 4.816 + 4.836 4.891 4.917 4.971 4.988 5.018 5.056 5.093 + 5.137 5.213 5.266 5.323 5.366 5.375 5.389 5.417 + 5.520 5.581 5.667 5.726 5.750 5.806 5.827 5.867 + 6.038 6.072 6.138 6.718 11.510 12.749 13.607 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.501 + -0.482 -0.474 -0.417 -0.396 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.140 0.150 0.195 0.233 + 0.255 0.306 0.319 0.340 0.365 0.384 0.417 0.452 + 0.466 0.472 0.507 0.509 0.522 0.530 0.533 0.587 + 0.596 0.605 0.607 0.650 0.783 0.820 0.848 0.879 + 0.949 0.962 0.974 0.995 1.014 1.060 1.078 1.099 + 1.108 1.129 1.147 1.159 1.228 1.239 1.293 1.321 + 1.324 1.338 1.344 1.367 1.379 1.403 1.442 1.509 + 1.554 1.562 1.596 1.626 1.691 1.717 1.834 1.845 + 2.209 2.240 2.286 2.375 2.399 2.502 2.516 2.536 + 2.594 2.633 2.670 2.676 2.805 2.823 2.832 2.882 + 2.889 2.937 2.965 2.972 2.999 3.011 3.046 3.063 + 3.087 3.111 3.144 3.205 3.229 3.248 3.310 3.315 + 3.319 3.351 3.356 3.408 3.427 3.431 3.479 3.495 + 3.515 3.536 3.543 3.576 3.625 3.640 3.659 3.690 + 3.742 3.747 3.797 3.852 3.867 3.881 3.898 3.946 + 3.955 3.959 3.974 4.012 4.076 4.086 4.091 4.113 + 4.168 4.176 4.203 4.262 4.271 4.315 4.346 4.349 + 4.430 4.447 4.448 4.620 4.703 4.707 4.797 4.816 + 4.836 4.891 4.917 4.971 4.988 5.018 5.056 5.093 + 5.137 5.213 5.266 5.323 5.366 5.375 5.389 5.417 + 5.520 5.581 5.667 5.726 5.750 5.806 5.827 5.867 + 6.038 6.072 6.138 6.718 11.510 12.749 13.607 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.339138 0.000000 + 2 C -0.112983 0.000000 + 3 N -0.421718 0.000000 + 4 H 0.107019 0.000000 + 5 H 0.104169 0.000000 + 6 H 0.098113 0.000000 + 7 H 0.113919 0.000000 + 8 H 0.111244 0.000000 + 9 H 0.168527 0.000000 + 10 H 0.170849 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9625 Y -0.8465 Z 0.0757 + Tot 1.2840 + Quadrupole Moments (Debye-Ang) + XX -24.3991 XY 2.1802 YY -20.2409 + XZ 0.1090 YZ -0.1001 ZZ -19.0801 + Octopole Moments (Debye-Ang^2) + XXX 3.6164 XXY -3.6148 XYY -2.5684 + YYY -1.7110 XXZ -0.5752 XYZ 0.2961 + YYZ 0.2401 XZZ -2.0546 YZZ -0.6462 + ZZZ 1.2387 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.6074 XXXY 10.0888 XXYY -39.6217 + XYYY 5.2184 YYYY -59.9737 XXXZ 8.2836 + XXYZ 1.3802 XYYZ 2.9300 YYYZ 3.3454 + XXZZ -33.7828 XYZZ 2.7835 YYZZ -16.2549 + XZZZ 4.4869 YZZZ 1.5769 ZZZZ -39.7244 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0051453 -0.0020701 0.0005394 -0.0024377 -0.0014412 0.0002544 + 2 0.0072522 -0.0038289 0.0011806 -0.0035976 -0.0025865 0.0011121 + 3 -0.0049959 -0.0079238 0.0042920 0.0035687 -0.0009983 0.0035308 + 7 8 9 10 + 1 0.0021872 -0.0019624 -0.0002670 0.0000521 + 2 0.0023393 -0.0017909 -0.0000438 -0.0000365 + 3 0.0006864 0.0021579 -0.0001149 -0.0002029 + Max gradient component = 7.924E-03 + RMS gradient = 3.075E-03 + Gradient time: CPU 5.96 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2500931383 -0.2636804562 -0.0624335208 + 2 C -0.0548787102 0.5533120510 -0.1610514594 + 3 N -1.2882751168 -0.1472883133 0.1915295522 + 4 H 1.8776401913 0.0701805081 0.7630888908 + 5 H 1.8205386903 -0.2851245179 -0.9874838264 + 6 H 1.0013155216 -1.2963890843 0.1918795320 + 7 H -0.1591883884 0.9909175328 -1.1521218607 + 8 H -0.0001973241 1.3949331532 0.5299410030 + 9 H -1.4424013559 -0.9295304601 -0.4341553107 + 10 H -1.2006497929 -0.5389328804 1.1211647407 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146700916 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -110.000 -110.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.938268 0.018838 0.045035 0.071889 0.074600 0.081051 + 0.082612 0.115742 0.145861 0.159927 0.160000 0.207489 + 0.220169 0.283636 0.348248 0.348624 0.348991 0.349418 + 0.361843 0.370056 0.454827 0.458151 1.075633 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000001 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00149518 + Step Taken. Stepsize is 0.270171 + + Maximum Tolerance Cnvgd? + Gradient 0.004071 0.000300 NO + Displacement 0.195924 0.001200 NO + Energy change -0.000608 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.220540 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2449151462 -0.2730787537 -0.0513636543 + 2 C -0.0540220139 0.5517130779 -0.1503509559 + 3 N -1.2923863281 -0.1428041352 0.1940254941 + 4 H 1.8703570173 0.0534143822 0.7779177318 + 5 H 1.8326075956 -0.2345392001 -0.9637848693 + 6 H 1.0076711276 -1.3245308692 0.1340555972 + 7 H -0.1801456622 0.9519956384 -1.1541673061 + 8 H 0.0260551277 1.4205516495 0.5042160355 + 9 H -1.4301554640 -0.9354659053 -0.4219265110 + 10 H -1.2208996932 -0.5188583518 1.1317361786 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6794566518 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541855 + N ( 3) 2.552467 1.460991 + H ( 4) 1.088799 2.193905 3.222170 + H ( 5) 1.085993 2.199827 3.333846 1.765749 + H ( 6) 1.093717 2.174482 2.586569 1.748576 1.753241 + H ( 7) 2.178940 1.088017 2.062351 2.957188 2.344203 2.872803 + H ( 8) 2.159322 1.090757 2.068475 2.312018 2.856219 2.938719 + H ( 9) 2.780661 2.044309 1.013257 3.648410 3.380907 2.530511 + H ( 10) 2.745974 2.037517 1.012832 3.163630 3.714290 2.571187 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.735598 + H ( 9) 2.379330 2.920464 + H ( 10) 2.910659 2.389558 1.622103 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000017 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17811 function pairs ( 22312 Cartesian) + Smallest overlap matrix eigenvalue = 6.86E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0662994930 3.46E-02 + 2 -134.9316595365 1.34E-02 + 3 -135.0966209524 3.96E-03 + 4 -135.1183043437 2.85E-03 + 5 -135.1473077444 2.87E-04 + 6 -135.1476074245 5.81E-05 + 7 -135.1476220714 8.50E-06 + 8 -135.1476224152 3.09E-06 + 9 -135.1476224521 8.83E-07 + 10 -135.1476224561 1.11E-07 + 11 -135.1476224561 2.71E-08 + 12 -135.1476224560 5.89E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 26.43 s + SCF energy in the final basis set = -135.1476224560 + Total energy in the final basis set = -135.1476224560 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.502 + -0.481 -0.474 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.114 0.140 0.151 0.195 0.231 + 0.256 0.305 0.320 0.341 0.366 0.383 0.414 0.452 + 0.466 0.473 0.508 0.508 0.521 0.530 0.533 0.587 + 0.597 0.604 0.610 0.649 0.784 0.811 0.858 0.881 + 0.945 0.958 0.970 0.998 1.016 1.053 1.082 1.100 + 1.107 1.132 1.153 1.157 1.229 1.240 1.292 1.314 + 1.323 1.336 1.339 1.366 1.382 1.404 1.446 1.515 + 1.555 1.560 1.595 1.626 1.691 1.719 1.823 1.846 + 2.208 2.240 2.287 2.377 2.396 2.499 2.513 2.532 + 2.593 2.631 2.675 2.678 2.803 2.818 2.836 2.876 + 2.890 2.938 2.960 2.976 3.005 3.010 3.047 3.057 + 3.091 3.109 3.148 3.201 3.229 3.251 3.307 3.315 + 3.323 3.347 3.360 3.404 3.429 3.432 3.479 3.488 + 3.506 3.542 3.551 3.583 3.633 3.638 3.653 3.687 + 3.743 3.747 3.801 3.859 3.869 3.880 3.898 3.946 + 3.947 3.957 3.978 4.013 4.068 4.082 4.089 4.117 + 4.156 4.175 4.203 4.262 4.281 4.312 4.341 4.347 + 4.427 4.449 4.455 4.615 4.705 4.709 4.804 4.817 + 4.832 4.894 4.921 4.963 4.983 5.019 5.055 5.083 + 5.142 5.231 5.269 5.316 5.350 5.372 5.379 5.424 + 5.517 5.577 5.667 5.735 5.745 5.804 5.821 5.867 + 6.045 6.070 6.133 6.718 11.527 12.739 13.602 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.502 + -0.481 -0.474 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.114 0.140 0.151 0.195 0.231 + 0.256 0.305 0.320 0.341 0.366 0.383 0.414 0.452 + 0.466 0.473 0.508 0.508 0.521 0.530 0.533 0.587 + 0.597 0.604 0.610 0.649 0.784 0.811 0.858 0.881 + 0.945 0.958 0.970 0.998 1.016 1.053 1.082 1.100 + 1.107 1.132 1.153 1.157 1.229 1.240 1.292 1.314 + 1.323 1.336 1.339 1.366 1.382 1.404 1.446 1.515 + 1.555 1.560 1.595 1.626 1.691 1.719 1.823 1.846 + 2.208 2.240 2.287 2.377 2.396 2.499 2.513 2.532 + 2.593 2.631 2.675 2.678 2.803 2.818 2.836 2.876 + 2.890 2.938 2.960 2.976 3.005 3.010 3.047 3.057 + 3.091 3.109 3.148 3.201 3.229 3.251 3.307 3.315 + 3.323 3.347 3.360 3.404 3.429 3.432 3.479 3.488 + 3.506 3.542 3.551 3.583 3.633 3.638 3.653 3.687 + 3.743 3.747 3.801 3.859 3.869 3.880 3.898 3.946 + 3.947 3.957 3.978 4.013 4.068 4.082 4.089 4.117 + 4.156 4.175 4.203 4.262 4.281 4.312 4.341 4.347 + 4.427 4.449 4.455 4.615 4.705 4.709 4.804 4.817 + 4.832 4.894 4.921 4.963 4.983 5.019 5.055 5.083 + 5.142 5.231 5.269 5.316 5.350 5.372 5.379 5.424 + 5.517 5.577 5.667 5.735 5.745 5.804 5.821 5.867 + 6.045 6.070 6.133 6.718 11.527 12.739 13.602 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336633 0.000000 + 2 C -0.114488 0.000000 + 3 N -0.421929 0.000000 + 4 H 0.105845 0.000000 + 5 H 0.103159 0.000000 + 6 H 0.099036 0.000000 + 7 H 0.113775 0.000000 + 8 H 0.110995 0.000000 + 9 H 0.169854 0.000000 + 10 H 0.170385 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9759 Y -0.8355 Z 0.0893 + Tot 1.2877 + Quadrupole Moments (Debye-Ang) + XX -24.3734 XY 2.2361 YY -20.1664 + XZ 0.0595 YZ -0.0209 ZZ -19.1738 + Octopole Moments (Debye-Ang^2) + XXX 3.9287 XXY -3.4730 XYY -2.4430 + YYY -1.6953 XXZ -0.5241 XYZ 0.2990 + YYZ 0.1294 XZZ -2.1742 YZZ -0.5690 + ZZZ 1.0241 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.6299 XXXY 10.5188 XXYY -39.6601 + XYYY 5.3682 YYYY -59.6165 XXXZ 7.8826 + XXYZ 1.2351 XYYZ 2.9340 YYYZ 3.5224 + XXZZ -33.8110 XYZZ 2.9255 YYZZ -16.4753 + XZZZ 4.3930 YZZZ 1.4771 ZZZZ -39.5268 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0027552 -0.0008905 -0.0002798 -0.0007104 -0.0015633 0.0001484 + 2 0.0041713 -0.0014940 -0.0003696 -0.0006939 -0.0013667 -0.0013919 + 3 -0.0014940 -0.0015761 -0.0015532 0.0007130 0.0006168 0.0015448 + 7 8 9 10 + 1 -0.0008535 0.0012070 -0.0002387 0.0004255 + 2 0.0007538 0.0001242 -0.0001953 0.0004620 + 3 0.0011571 0.0006579 0.0000812 -0.0001474 + Max gradient component = 4.171E-03 + RMS gradient = 1.303E-03 + Gradient time: CPU 5.92 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2449151462 -0.2730787537 -0.0513636543 + 2 C -0.0540220139 0.5517130779 -0.1503509559 + 3 N -1.2923863281 -0.1428041352 0.1940254941 + 4 H 1.8703570173 0.0534143822 0.7779177318 + 5 H 1.8326075956 -0.2345392001 -0.9637848693 + 6 H 1.0076711276 -1.3245308692 0.1340555972 + 7 H -0.1801456622 0.9519956384 -1.1541673061 + 8 H 0.0260551277 1.4205516495 0.5042160355 + 9 H -1.4301554640 -0.9354659053 -0.4219265110 + 10 H -1.2208996932 -0.5188583518 1.1317361786 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147622456 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -110.001 -110.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.912520 0.014077 0.045050 0.071895 0.074466 0.081111 + 0.082677 0.115742 0.150697 0.159991 0.160000 0.160706 + 0.214489 0.220196 0.283630 0.348367 0.348677 0.349009 + 0.349423 0.367149 0.372679 0.454836 0.458222 1.117561 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000440 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00026210 + Step Taken. Stepsize is 0.115336 + + Maximum Tolerance Cnvgd? + Gradient 0.003407 0.000300 NO + Displacement 0.079533 0.001200 NO + Energy change -0.000922 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.099465 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2418550577 -0.2784249205 -0.0477336568 + 2 C -0.0530146868 0.5518448286 -0.1457087200 + 3 N -1.2932431907 -0.1408129708 0.1977580836 + 4 H 1.8690344183 0.0433855366 0.7822277742 + 5 H 1.8395358138 -0.2108339699 -0.9540586266 + 6 H 1.0064617447 -1.3334396170 0.1051721162 + 7 H -0.1771592435 0.9342586063 -1.1577674961 + 8 H 0.0258680980 1.4310252115 0.4938913513 + 9 H -1.4241187799 -0.9390570866 -0.4126483280 + 10 H -1.2312223785 -0.5095480853 1.1392252427 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6775750522 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541309 + N ( 3) 2.550672 1.461476 + H ( 4) 1.088922 2.194053 3.221108 + H ( 5) 1.087757 2.194734 3.338546 1.755046 + H ( 6) 1.091717 2.177092 2.592214 1.760137 1.753917 + H ( 7) 2.171722 1.088997 2.058852 2.957050 2.328045 2.852793 + H ( 8) 2.166611 1.090077 2.073264 2.325069 2.842825 2.958873 + H ( 9) 2.770743 2.043030 1.013370 3.638376 3.387459 2.516227 + H ( 10) 2.752890 2.041025 1.013002 3.169349 3.728354 2.599095 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.736656 + H ( 9) 2.370532 2.922596 + H ( 10) 2.910636 2.400533 1.621727 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000017 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.94E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0660274209 3.46E-02 + 2 -134.9317850749 1.34E-02 + 3 -135.0967484905 3.96E-03 + 4 -135.1184304940 2.85E-03 + 5 -135.1474719363 2.87E-04 + 6 -135.1477715419 5.81E-05 + 7 -135.1477862267 8.49E-06 + 8 -135.1477865699 3.07E-06 + 9 -135.1477866063 8.85E-07 + 10 -135.1477866103 1.10E-07 + 11 -135.1477866103 2.63E-08 + 12 -135.1477866101 5.56E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.95 s wall 26.25 s + SCF energy in the final basis set = -135.1477866101 + Total energy in the final basis set = -135.1477866101 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.320 0.340 0.366 0.382 0.414 0.451 + 0.466 0.475 0.508 0.509 0.521 0.530 0.533 0.587 + 0.598 0.604 0.611 0.648 0.783 0.807 0.862 0.881 + 0.941 0.955 0.970 0.999 1.017 1.049 1.084 1.100 + 1.106 1.133 1.155 1.159 1.229 1.240 1.291 1.310 + 1.322 1.335 1.340 1.367 1.383 1.405 1.449 1.518 + 1.554 1.560 1.595 1.626 1.690 1.720 1.818 1.846 + 2.207 2.239 2.287 2.378 2.396 2.497 2.507 2.534 + 2.592 2.632 2.676 2.681 2.804 2.815 2.838 2.872 + 2.889 2.940 2.957 2.976 3.005 3.011 3.049 3.055 + 3.093 3.108 3.150 3.199 3.230 3.252 3.305 3.314 + 3.325 3.345 3.364 3.400 3.428 3.435 3.479 3.484 + 3.505 3.543 3.556 3.585 3.634 3.638 3.652 3.687 + 3.741 3.749 3.801 3.861 3.871 3.878 3.897 3.940 + 3.945 3.961 3.980 4.014 4.064 4.080 4.090 4.119 + 4.153 4.173 4.203 4.262 4.283 4.310 4.338 4.348 + 4.426 4.447 4.457 4.612 4.706 4.712 4.807 4.817 + 4.830 4.896 4.927 4.955 4.977 5.024 5.054 5.080 + 5.143 5.234 5.271 5.313 5.343 5.369 5.379 5.427 + 5.516 5.575 5.667 5.736 5.744 5.796 5.825 5.866 + 6.045 6.070 6.131 6.718 11.540 12.731 13.592 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.320 0.340 0.366 0.382 0.414 0.451 + 0.466 0.475 0.508 0.509 0.521 0.530 0.533 0.587 + 0.598 0.604 0.611 0.648 0.783 0.807 0.862 0.881 + 0.941 0.955 0.970 0.999 1.017 1.049 1.084 1.100 + 1.106 1.133 1.155 1.159 1.229 1.240 1.291 1.310 + 1.322 1.335 1.340 1.367 1.383 1.405 1.449 1.518 + 1.554 1.560 1.595 1.626 1.690 1.720 1.818 1.846 + 2.207 2.239 2.287 2.378 2.396 2.497 2.507 2.534 + 2.592 2.632 2.676 2.681 2.804 2.815 2.838 2.872 + 2.889 2.940 2.957 2.976 3.005 3.011 3.049 3.055 + 3.093 3.108 3.150 3.199 3.230 3.252 3.305 3.314 + 3.325 3.345 3.364 3.400 3.428 3.435 3.479 3.484 + 3.505 3.543 3.556 3.585 3.634 3.638 3.652 3.687 + 3.741 3.749 3.801 3.861 3.871 3.878 3.897 3.940 + 3.945 3.961 3.980 4.014 4.064 4.080 4.090 4.119 + 4.153 4.173 4.203 4.262 4.283 4.310 4.338 4.348 + 4.426 4.447 4.457 4.612 4.706 4.712 4.807 4.817 + 4.830 4.896 4.927 4.955 4.977 5.024 5.054 5.080 + 5.143 5.234 5.271 5.313 5.343 5.369 5.379 5.427 + 5.516 5.575 5.667 5.736 5.744 5.796 5.825 5.866 + 6.045 6.070 6.131 6.718 11.540 12.731 13.592 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335697 0.000000 + 2 C -0.114783 0.000000 + 3 N -0.422532 0.000000 + 4 H 0.105246 0.000000 + 5 H 0.101940 0.000000 + 6 H 0.100391 0.000000 + 7 H 0.113064 0.000000 + 8 H 0.111736 0.000000 + 9 H 0.169927 0.000000 + 10 H 0.170708 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9798 Y -0.8289 Z 0.0984 + Tot 1.2872 + Quadrupole Moments (Debye-Ang) + XX -24.3622 XY 2.2590 YY -20.1311 + XZ 0.0070 YZ 0.0094 ZZ -19.2126 + Octopole Moments (Debye-Ang^2) + XXX 4.0574 XXY -3.4028 XYY -2.4098 + YYY -1.6822 XXZ -0.4786 XYZ 0.2875 + YYZ 0.0798 XZZ -2.2346 YZZ -0.5281 + ZZZ 0.9343 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.4649 XXXY 10.7264 XXYY -39.6729 + XYYY 5.4211 YYYY -59.4359 XXXZ 7.8463 + XXYZ 1.1536 XYYZ 2.9398 YYYZ 3.6193 + XXZZ -33.8366 XYZZ 3.0043 YYZZ -16.5787 + XZZZ 4.4638 YZZZ 1.4187 ZZZZ -39.5201 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003117 -0.0000294 -0.0002471 0.0002863 -0.0007063 0.0001054 + 2 0.0004589 0.0002321 -0.0006298 0.0008153 -0.0006018 -0.0008455 + 3 0.0003654 0.0012350 -0.0022235 -0.0006407 0.0004548 0.0003896 + 7 8 9 10 + 1 -0.0006564 0.0009372 -0.0001275 0.0001261 + 2 0.0002134 0.0003825 -0.0003275 0.0003023 + 3 0.0004597 0.0000196 0.0000679 -0.0001276 + Max gradient component = 2.224E-03 + RMS gradient = 6.452E-04 + Gradient time: CPU 5.96 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2418550577 -0.2784249205 -0.0477336568 + 2 C -0.0530146868 0.5518448286 -0.1457087200 + 3 N -1.2932431907 -0.1408129708 0.1977580836 + 4 H 1.8690344183 0.0433855366 0.7822277742 + 5 H 1.8395358138 -0.2108339699 -0.9540586266 + 6 H 1.0064617447 -1.3334396170 0.1051721162 + 7 H -0.1771592435 0.9342586063 -1.1577674961 + 8 H 0.0258680980 1.4310252115 0.4938913513 + 9 H -1.4241187799 -0.9390570866 -0.4126483280 + 10 H -1.2312223785 -0.5095480853 1.1392252427 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147786610 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -110.000 -110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012990 0.044975 0.071889 0.073871 0.080870 0.082594 + 0.115778 0.142469 0.159197 0.159992 0.160000 0.160393 + 0.197370 0.220494 0.283423 0.347596 0.348566 0.349109 + 0.349401 0.352850 0.369210 0.454836 0.457697 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004871 + Step Taken. Stepsize is 0.038354 + + Maximum Tolerance Cnvgd? + Gradient 0.001421 0.000300 NO + Displacement 0.023070 0.001200 NO + Energy change -0.000164 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.036574 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2407407322 -0.2806223162 -0.0468599819 + 2 C -0.0525689005 0.5516336958 -0.1444573625 + 3 N -1.2934701663 -0.1396401078 0.1999964953 + 4 H 1.8701167322 0.0393278089 0.7825406424 + 5 H 1.8425516718 -0.2021846298 -0.9511638895 + 6 H 1.0048564698 -1.3354218319 0.0957176089 + 7 H -0.1725154864 0.9275209457 -1.1600347730 + 8 H 0.0210236109 1.4332851771 0.4911849471 + 9 H -1.4224071698 -0.9390299582 -0.4091234396 + 10 H -1.2343306407 -0.5064712508 1.1425574932 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6803334677 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541047 + N ( 3) 2.550106 1.461624 + H ( 4) 1.089214 2.195109 3.221749 + H ( 5) 1.089080 2.193285 3.341215 1.750663 + H ( 6) 1.090216 2.176422 2.592889 1.763615 1.755540 + H ( 7) 2.167040 1.089530 2.060354 2.955475 2.319560 2.843243 + H ( 8) 2.171332 1.089388 2.070454 2.333913 2.841319 2.964804 + H ( 9) 2.767145 2.041711 1.013250 3.635651 3.390679 2.510697 + H ( 10) 2.755304 2.042683 1.013155 3.172555 3.734095 2.607104 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737752 + H ( 9) 2.368567 2.919234 + H ( 10) 2.913025 2.400595 1.621787 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000017 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.96E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0662243858 3.46E-02 + 2 -134.9318158709 1.34E-02 + 3 -135.0967681269 3.96E-03 + 4 -135.1184492498 2.85E-03 + 5 -135.1474990903 2.87E-04 + 6 -135.1477989485 5.82E-05 + 7 -135.1478136419 8.49E-06 + 8 -135.1478139848 3.06E-06 + 9 -135.1478140208 8.86E-07 + 10 -135.1478140248 1.10E-07 + 11 -135.1478140248 2.62E-08 + 12 -135.1478140247 5.45E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 25.74 s + SCF energy in the final basis set = -135.1478140247 + Total energy in the final basis set = -135.1478140247 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.647 0.784 0.806 0.863 0.881 + 0.940 0.954 0.971 1.000 1.017 1.047 1.084 1.100 + 1.106 1.133 1.154 1.161 1.230 1.240 1.291 1.308 + 1.323 1.335 1.340 1.367 1.383 1.405 1.450 1.520 + 1.553 1.561 1.595 1.626 1.690 1.721 1.815 1.846 + 2.208 2.239 2.288 2.379 2.396 2.496 2.505 2.535 + 2.592 2.633 2.676 2.681 2.804 2.814 2.838 2.871 + 2.888 2.941 2.956 2.975 3.004 3.011 3.050 3.055 + 3.092 3.109 3.150 3.198 3.231 3.252 3.305 3.314 + 3.325 3.344 3.365 3.399 3.428 3.435 3.478 3.484 + 3.505 3.543 3.557 3.585 3.634 3.640 3.652 3.688 + 3.740 3.751 3.801 3.861 3.871 3.878 3.897 3.937 + 3.945 3.963 3.980 4.015 4.062 4.079 4.091 4.120 + 4.154 4.172 4.203 4.262 4.283 4.309 4.337 4.348 + 4.426 4.447 4.458 4.612 4.706 4.714 4.806 4.819 + 4.830 4.898 4.929 4.953 4.974 5.025 5.054 5.080 + 5.142 5.234 5.273 5.310 5.342 5.367 5.380 5.429 + 5.516 5.575 5.667 5.737 5.743 5.794 5.826 5.866 + 6.045 6.070 6.131 6.718 11.547 12.729 13.590 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.647 0.784 0.806 0.863 0.881 + 0.940 0.954 0.971 1.000 1.017 1.047 1.084 1.100 + 1.106 1.133 1.154 1.161 1.230 1.240 1.291 1.308 + 1.323 1.335 1.340 1.367 1.383 1.405 1.450 1.520 + 1.553 1.561 1.595 1.626 1.690 1.721 1.815 1.846 + 2.208 2.239 2.288 2.379 2.396 2.496 2.505 2.535 + 2.592 2.633 2.676 2.681 2.804 2.814 2.838 2.871 + 2.888 2.941 2.956 2.975 3.004 3.011 3.050 3.055 + 3.092 3.109 3.150 3.198 3.231 3.252 3.305 3.314 + 3.325 3.344 3.365 3.399 3.428 3.435 3.478 3.484 + 3.505 3.543 3.557 3.585 3.634 3.640 3.652 3.688 + 3.740 3.751 3.801 3.861 3.871 3.878 3.897 3.937 + 3.945 3.963 3.980 4.015 4.062 4.079 4.091 4.120 + 4.154 4.172 4.203 4.262 4.283 4.309 4.337 4.348 + 4.426 4.447 4.458 4.612 4.706 4.714 4.806 4.819 + 4.830 4.898 4.929 4.953 4.974 5.025 5.054 5.080 + 5.142 5.234 5.273 5.310 5.342 5.367 5.380 5.429 + 5.516 5.575 5.667 5.737 5.743 5.794 5.826 5.866 + 6.045 6.070 6.131 6.718 11.547 12.729 13.590 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335331 0.000000 + 2 C -0.114907 0.000000 + 3 N -0.422776 0.000000 + 4 H 0.105025 0.000000 + 5 H 0.101202 0.000000 + 6 H 0.101135 0.000000 + 7 H 0.112704 0.000000 + 8 H 0.112205 0.000000 + 9 H 0.169738 0.000000 + 10 H 0.171006 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9807 Y -0.8270 Z 0.1010 + Tot 1.2868 + Quadrupole Moments (Debye-Ang) + XX -24.3558 XY 2.2651 YY -20.1264 + XZ -0.0152 YZ 0.0148 ZZ -19.2225 + Octopole Moments (Debye-Ang^2) + XXX 4.1092 XXY -3.3734 XYY -2.4038 + YYY -1.6757 XXZ -0.4660 XYZ 0.2758 + YYZ 0.0675 XZZ -2.2587 YZZ -0.5115 + ZZZ 0.9025 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.3732 XXXY 10.8277 XXYY -39.6885 + XYYY 5.4414 YYYY -59.3421 XXXZ 7.8956 + XXYZ 1.1172 XYYZ 2.9452 YYYZ 3.6528 + XXZZ -33.8597 XYZZ 3.0439 YYZZ -16.6070 + XZZZ 4.5230 YZZZ 1.3957 ZZZZ -39.5461 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010308 0.0003501 -0.0002115 0.0008258 -0.0000646 0.0000452 + 2 -0.0015296 0.0007698 -0.0004809 0.0013454 -0.0001438 -0.0001155 + 3 0.0010066 0.0019170 -0.0018932 -0.0011113 0.0001271 0.0000546 + 7 8 9 10 + 1 -0.0001139 0.0001735 0.0000817 -0.0000554 + 2 0.0000153 0.0001260 -0.0001563 0.0001697 + 3 0.0000020 -0.0001185 0.0000410 -0.0000253 + Max gradient component = 1.917E-03 + RMS gradient = 7.437E-04 + Gradient time: CPU 5.98 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2407407322 -0.2806223162 -0.0468599819 + 2 C -0.0525689005 0.5516336958 -0.1444573625 + 3 N -1.2934701663 -0.1396401078 0.1999964953 + 4 H 1.8701167322 0.0393278089 0.7825406424 + 5 H 1.8425516718 -0.2021846298 -0.9511638895 + 6 H 1.0048564698 -1.3354218319 0.0957176089 + 7 H -0.1725154864 0.9275209457 -1.1600347730 + 8 H 0.0210236109 1.4332851771 0.4911849471 + 9 H -1.4224071698 -0.9390299582 -0.4091234396 + 10 H -1.2343306407 -0.5064712508 1.1425574932 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147814025 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -110.000 -110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013783 0.043344 0.071686 0.072383 0.079736 0.082138 + 0.115658 0.133932 0.158363 0.159992 0.160004 0.160478 + 0.191160 0.220660 0.283178 0.344642 0.348466 0.349020 + 0.349411 0.350386 0.369670 0.454838 0.457209 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000250 + Step Taken. Stepsize is 0.006294 + + Maximum Tolerance Cnvgd? + Gradient 0.000190 0.000300 YES + Displacement 0.003733 0.001200 NO + Energy change -0.000027 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005181 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2406008899 -0.2808042559 -0.0468950598 + 2 C -0.0524250739 0.5517043659 -0.1446605243 + 3 N -1.2932843390 -0.1395133776 0.2005824513 + 4 H 1.8703609393 0.0393917943 0.7822212456 + 5 H 1.8429403681 -0.2018214786 -0.9510293731 + 6 H 1.0043120478 -1.3352330046 0.0960252165 + 7 H -0.1714331344 0.9270569462 -1.1605943830 + 8 H 0.0198288164 1.4331355703 0.4911902629 + 9 H -1.4233224359 -0.9381684070 -0.4092215613 + 10 H -1.2335812252 -0.5073506202 1.1427394657 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6812089763 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540956 + N ( 3) 2.549859 1.461748 + H ( 4) 1.089292 2.195149 3.221640 + H ( 5) 1.089270 2.193272 3.341556 1.750170 + H ( 6) 1.089990 2.176041 2.592224 1.763661 1.756201 + H ( 7) 2.166355 1.089575 2.061292 2.954895 2.318617 2.842433 + H ( 8) 2.171960 1.089242 2.069286 2.334885 2.841974 2.964663 + H ( 9) 2.767652 2.041831 1.013223 3.636414 3.391789 2.511243 + H ( 10) 2.754656 2.043068 1.013177 3.172280 3.733926 2.605603 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738128 + H ( 9) 2.368724 2.918306 + H ( 10) 2.913937 2.400217 1.621786 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000017 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.96E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0661907694 3.46E-02 + 2 -134.9318300105 1.34E-02 + 3 -135.0967726320 3.96E-03 + 4 -135.1184487650 2.85E-03 + 5 -135.1475005901 2.87E-04 + 6 -135.1478006123 5.82E-05 + 7 -135.1478153069 8.48E-06 + 8 -135.1478156498 3.06E-06 + 9 -135.1478156857 8.86E-07 + 10 -135.1478156897 1.10E-07 + 11 -135.1478156898 2.62E-08 + 12 -135.1478156896 5.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.02 s wall 25.72 s + SCF energy in the final basis set = -135.1478156896 + Total energy in the final basis set = -135.1478156896 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.611 0.647 0.784 0.806 0.864 0.881 + 0.940 0.954 0.971 1.000 1.017 1.047 1.084 1.100 + 1.106 1.133 1.154 1.161 1.230 1.240 1.291 1.308 + 1.323 1.335 1.340 1.367 1.383 1.405 1.450 1.520 + 1.552 1.561 1.595 1.626 1.690 1.721 1.815 1.845 + 2.208 2.238 2.288 2.379 2.397 2.496 2.505 2.535 + 2.592 2.633 2.676 2.681 2.804 2.814 2.838 2.871 + 2.888 2.941 2.956 2.975 3.004 3.011 3.050 3.056 + 3.092 3.109 3.151 3.198 3.231 3.252 3.305 3.314 + 3.324 3.344 3.365 3.399 3.428 3.435 3.478 3.484 + 3.505 3.543 3.556 3.585 3.634 3.640 3.652 3.689 + 3.740 3.751 3.801 3.861 3.871 3.878 3.897 3.936 + 3.945 3.963 3.980 4.015 4.062 4.079 4.091 4.120 + 4.154 4.172 4.203 4.262 4.283 4.309 4.337 4.348 + 4.425 4.447 4.458 4.612 4.706 4.715 4.805 4.820 + 4.830 4.898 4.929 4.954 4.974 5.025 5.053 5.080 + 5.142 5.234 5.273 5.310 5.343 5.367 5.380 5.429 + 5.516 5.575 5.667 5.737 5.743 5.794 5.826 5.866 + 6.045 6.070 6.131 6.718 11.547 12.728 13.591 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.611 0.647 0.784 0.806 0.864 0.881 + 0.940 0.954 0.971 1.000 1.017 1.047 1.084 1.100 + 1.106 1.133 1.154 1.161 1.230 1.240 1.291 1.308 + 1.323 1.335 1.340 1.367 1.383 1.405 1.450 1.520 + 1.552 1.561 1.595 1.626 1.690 1.721 1.815 1.845 + 2.208 2.238 2.288 2.379 2.397 2.496 2.505 2.535 + 2.592 2.633 2.676 2.681 2.804 2.814 2.838 2.871 + 2.888 2.941 2.956 2.975 3.004 3.011 3.050 3.056 + 3.092 3.109 3.151 3.198 3.231 3.252 3.305 3.314 + 3.324 3.344 3.365 3.399 3.428 3.435 3.478 3.484 + 3.505 3.543 3.556 3.585 3.634 3.640 3.652 3.689 + 3.740 3.751 3.801 3.861 3.871 3.878 3.897 3.936 + 3.945 3.963 3.980 4.015 4.062 4.079 4.091 4.120 + 4.154 4.172 4.203 4.262 4.283 4.309 4.337 4.348 + 4.425 4.447 4.458 4.612 4.706 4.715 4.805 4.820 + 4.830 4.898 4.929 4.954 4.974 5.025 5.053 5.080 + 5.142 5.234 5.273 5.310 5.343 5.367 5.380 5.429 + 5.516 5.575 5.667 5.737 5.743 5.794 5.826 5.866 + 6.045 6.070 6.131 6.718 11.547 12.728 13.591 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335277 0.000000 + 2 C -0.114872 0.000000 + 3 N -0.422873 0.000000 + 4 H 0.104995 0.000000 + 5 H 0.101077 0.000000 + 6 H 0.101245 0.000000 + 7 H 0.112678 0.000000 + 8 H 0.112279 0.000000 + 9 H 0.169700 0.000000 + 10 H 0.171049 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9804 Y -0.8272 Z 0.0991 + Tot 1.2865 + Quadrupole Moments (Debye-Ang) + XX -24.3533 XY 2.2671 YY -20.1283 + XZ -0.0124 YZ 0.0112 ZZ -19.2222 + Octopole Moments (Debye-Ang^2) + XXX 4.1046 XXY -3.3738 XYY -2.4056 + YYY -1.6752 XXZ -0.4789 XYZ 0.2744 + YYZ 0.0701 XZZ -2.2598 YZZ -0.5118 + ZZZ 0.8958 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.3246 XXXY 10.8429 XXYY -39.6872 + XYYY 5.4376 YYYY -59.3391 XXXZ 7.9294 + XXYZ 1.1151 XYYZ 2.9463 YYYZ 3.6559 + XXZZ -33.8665 XYZZ 3.0500 YYZZ -16.6054 + XZZZ 4.5388 YZZZ 1.3966 ZZZZ -39.5593 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0012531 0.0004646 -0.0001883 0.0008910 0.0000481 0.0000192 + 2 -0.0018049 0.0008952 -0.0004577 0.0013814 -0.0000448 0.0000184 + 3 0.0010002 0.0018077 -0.0017036 -0.0011381 0.0000705 0.0000848 + 7 8 9 10 + 1 0.0000401 -0.0000162 0.0000933 -0.0000988 + 2 -0.0000020 0.0000183 -0.0001277 0.0001238 + 3 -0.0000719 -0.0000892 0.0000374 0.0000020 + Max gradient component = 1.808E-03 + RMS gradient = 7.603E-04 + Gradient time: CPU 6.04 s wall 6.74 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2406008899 -0.2808042559 -0.0468950598 + 2 C -0.0524250739 0.5517043659 -0.1446605243 + 3 N -1.2932843390 -0.1395133776 0.2005824513 + 4 H 1.8703609393 0.0393917943 0.7822212456 + 5 H 1.8429403681 -0.2018214786 -0.9510293731 + 6 H 1.0043120478 -1.3352330046 0.0960252165 + 7 H -0.1714331344 0.9270569462 -1.1605943830 + 8 H 0.0198288164 1.4331355703 0.4911902629 + 9 H -1.4233224359 -0.9381684070 -0.4092215613 + 10 H -1.2335812252 -0.5073506202 1.1427394657 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147815690 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -110.000 -110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013838 0.021719 0.071884 0.073962 0.079180 0.081981 + 0.115578 0.150279 0.159267 0.160000 0.160424 0.162208 + 0.208002 0.220685 0.284775 0.347329 0.348620 0.348913 + 0.349425 0.361614 0.369671 0.454994 0.458219 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000124 + Step Taken. Stepsize is 0.007515 + + Maximum Tolerance Cnvgd? + Gradient 0.000106 0.000300 YES + Displacement 0.005039 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006744 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2405782965 -0.2808473607 -0.0468485165 + 2 C -0.0523635926 0.5517631767 -0.1448719112 + 3 N -1.2931217624 -0.1393581950 0.2011572404 + 4 H 1.8704641753 0.0399442390 0.7820026456 + 5 H 1.8431801728 -0.2021627864 -0.9508865436 + 6 H 1.0041061653 -1.3349968199 0.0971254133 + 7 H -0.1712941575 0.9266789064 -1.1609519909 + 8 H 0.0193704462 1.4330579669 0.4911212436 + 9 H -1.4247949360 -0.9366727076 -0.4099948103 + 10 H -1.2321279544 -0.5090088867 1.1425049700 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6819128964 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540957 + N ( 3) 2.549738 1.461802 + H ( 4) 1.089338 2.195068 3.221460 + H ( 5) 1.089314 2.193433 3.341787 1.749933 + H ( 6) 1.089898 2.175903 2.591839 1.763546 1.756612 + H ( 7) 2.166271 1.089553 2.061619 2.954682 2.318732 2.842446 + H ( 8) 2.172149 1.089180 2.068625 2.334936 2.842466 2.964298 + H ( 9) 2.768790 2.041886 1.013191 3.637770 3.392894 2.513045 + H ( 10) 2.753343 2.043140 1.013162 3.171339 3.732822 2.603040 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738424 + H ( 9) 2.367970 2.917747 + H ( 10) 2.914186 2.400453 1.621811 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000017 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.96E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0661870499 3.46E-02 + 2 -134.9318488167 1.34E-02 + 3 -135.0967811734 3.96E-03 + 4 -135.1184517897 2.85E-03 + 5 -135.1475014747 2.87E-04 + 6 -135.1478015719 5.82E-05 + 7 -135.1478162637 8.48E-06 + 8 -135.1478166064 3.05E-06 + 9 -135.1478166423 8.87E-07 + 10 -135.1478166463 1.10E-07 + 11 -135.1478166463 2.62E-08 + 12 -135.1478166462 5.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.21 s wall 26.06 s + SCF energy in the final basis set = -135.1478166462 + Total energy in the final basis set = -135.1478166462 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.611 0.647 0.784 0.806 0.864 0.881 + 0.940 0.954 0.970 1.000 1.017 1.047 1.084 1.100 + 1.106 1.133 1.154 1.161 1.230 1.240 1.291 1.308 + 1.323 1.336 1.340 1.367 1.383 1.405 1.450 1.520 + 1.552 1.561 1.595 1.626 1.690 1.721 1.815 1.845 + 2.208 2.238 2.288 2.379 2.397 2.496 2.505 2.535 + 2.592 2.633 2.676 2.681 2.804 2.814 2.838 2.872 + 2.887 2.941 2.957 2.975 3.004 3.011 3.050 3.056 + 3.092 3.109 3.151 3.198 3.232 3.252 3.304 3.314 + 3.324 3.344 3.365 3.400 3.428 3.435 3.478 3.485 + 3.505 3.542 3.556 3.585 3.634 3.640 3.652 3.689 + 3.740 3.751 3.801 3.861 3.871 3.878 3.897 3.936 + 3.945 3.963 3.980 4.015 4.062 4.079 4.091 4.120 + 4.154 4.172 4.203 4.263 4.283 4.308 4.337 4.348 + 4.425 4.447 4.458 4.612 4.706 4.715 4.805 4.820 + 4.830 4.898 4.929 4.954 4.975 5.025 5.053 5.080 + 5.142 5.233 5.273 5.310 5.343 5.367 5.380 5.428 + 5.516 5.575 5.667 5.737 5.743 5.794 5.826 5.867 + 6.045 6.070 6.131 6.718 11.548 12.728 13.592 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.611 0.647 0.784 0.806 0.864 0.881 + 0.940 0.954 0.970 1.000 1.017 1.047 1.084 1.100 + 1.106 1.133 1.154 1.161 1.230 1.240 1.291 1.308 + 1.323 1.336 1.340 1.367 1.383 1.405 1.450 1.520 + 1.552 1.561 1.595 1.626 1.690 1.721 1.815 1.845 + 2.208 2.238 2.288 2.379 2.397 2.496 2.505 2.535 + 2.592 2.633 2.676 2.681 2.804 2.814 2.838 2.872 + 2.887 2.941 2.957 2.975 3.004 3.011 3.050 3.056 + 3.092 3.109 3.151 3.198 3.232 3.252 3.304 3.314 + 3.324 3.344 3.365 3.400 3.428 3.435 3.478 3.485 + 3.505 3.542 3.556 3.585 3.634 3.640 3.652 3.689 + 3.740 3.751 3.801 3.861 3.871 3.878 3.897 3.936 + 3.945 3.963 3.980 4.015 4.062 4.079 4.091 4.120 + 4.154 4.172 4.203 4.263 4.283 4.308 4.337 4.348 + 4.425 4.447 4.458 4.612 4.706 4.715 4.805 4.820 + 4.830 4.898 4.929 4.954 4.975 5.025 5.053 5.080 + 5.142 5.233 5.273 5.310 5.343 5.367 5.380 5.428 + 5.516 5.575 5.667 5.737 5.743 5.794 5.826 5.867 + 6.045 6.070 6.131 6.718 11.548 12.728 13.592 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335281 0.000000 + 2 C -0.114857 0.000000 + 3 N -0.422904 0.000000 + 4 H 0.104987 0.000000 + 5 H 0.101034 0.000000 + 6 H 0.101299 0.000000 + 7 H 0.112688 0.000000 + 8 H 0.112299 0.000000 + 9 H 0.169703 0.000000 + 10 H 0.171032 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9799 Y -0.8279 Z 0.0956 + Tot 1.2864 + Quadrupole Moments (Debye-Ang) + XX -24.3505 XY 2.2691 YY -20.1312 + XZ -0.0035 YZ 0.0069 ZZ -19.2219 + Octopole Moments (Debye-Ang^2) + XXX 4.0960 XXY -3.3782 XYY -2.4056 + YYY -1.6752 XXZ -0.5029 XYZ 0.2756 + YYZ 0.0730 XZZ -2.2584 YZZ -0.5158 + ZZZ 0.8842 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.2865 XXXY 10.8576 XXYY -39.6860 + XYYY 5.4342 YYYY -59.3414 XXXZ 7.9671 + XXYZ 1.1169 XYYZ 2.9455 YYYZ 3.6562 + XXZZ -33.8755 XYZZ 3.0554 YYZZ -16.6011 + XZZZ 4.5505 YZZZ 1.3993 ZZZZ -39.5711 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0013307 0.0005160 -0.0001762 0.0009141 0.0001000 0.0000077 + 2 -0.0019338 0.0009731 -0.0004523 0.0013890 0.0000050 0.0000795 + 3 0.0009522 0.0016953 -0.0015914 -0.0011376 0.0000685 0.0001265 + 7 8 9 10 + 1 0.0000876 -0.0001096 0.0000938 -0.0001025 + 2 -0.0000267 -0.0000466 -0.0000985 0.0001114 + 3 -0.0000890 -0.0000526 0.0000256 0.0000026 + Max gradient component = 1.934E-03 + RMS gradient = 7.625E-04 + Gradient time: CPU 6.03 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2405782965 -0.2808473607 -0.0468485165 + 2 C -0.0523635926 0.5517631767 -0.1448719112 + 3 N -1.2931217624 -0.1393581950 0.2011572404 + 4 H 1.8704641753 0.0399442390 0.7820026456 + 5 H 1.8431801728 -0.2021627864 -0.9508865436 + 6 H 1.0041061653 -1.3349968199 0.0971254133 + 7 H -0.1712941575 0.9266789064 -1.1609519909 + 8 H 0.0193704462 1.4330579669 0.4911212436 + 9 H -1.4247949360 -0.9366727076 -0.4099948103 + 10 H -1.2321279544 -0.5090088867 1.1425049700 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147816646 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -110.000 -110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.007371 0.013999 0.071929 0.075504 0.081578 0.087117 + 0.116522 0.154271 0.159994 0.160122 0.160864 0.165373 + 0.220288 0.225069 0.284916 0.348251 0.348749 0.349417 + 0.349476 0.368574 0.376054 0.454835 0.459636 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000186 + Step Taken. Stepsize is 0.015156 + + Maximum Tolerance Cnvgd? + Gradient 0.000137 0.000300 YES + Displacement 0.009735 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540957 + N ( 3) 2.549738 1.461802 + H ( 4) 1.089338 2.195068 3.221460 + H ( 5) 1.089314 2.193433 3.341787 1.749933 + H ( 6) 1.089898 2.175903 2.591839 1.763546 1.756612 + H ( 7) 2.166271 1.089553 2.061619 2.954682 2.318732 2.842446 + H ( 8) 2.172149 1.089180 2.068625 2.334936 2.842466 2.964298 + H ( 9) 2.768790 2.041886 1.013191 3.637770 3.392894 2.513045 + H ( 10) 2.753343 2.043140 1.013162 3.171339 3.732822 2.603040 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738424 + H ( 9) 2.367970 2.917747 + H ( 10) 2.914186 2.400453 1.621811 + + Final energy is -135.147816646152 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2405782965 -0.2808473607 -0.0468485165 + 2 C -0.0523635926 0.5517631767 -0.1448719112 + 3 N -1.2931217624 -0.1393581950 0.2011572404 + 4 H 1.8704641753 0.0399442390 0.7820026456 + 5 H 1.8431801728 -0.2021627864 -0.9508865436 + 6 H 1.0041061653 -1.3349968199 0.0971254133 + 7 H -0.1712941575 0.9266789064 -1.1609519909 + 8 H 0.0193704462 1.4330579669 0.4911212436 + 9 H -1.4247949360 -0.9366727076 -0.4099948103 + 10 H -1.2321279544 -0.5090088867 1.1425049700 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089180 +H 1 1.089553 2 105.861218 +N 1 1.461802 2 107.471345 3 113.975529 0 +H 4 1.013162 1 109.958107 2 66.761031 0 +H 4 1.013191 1 109.850986 2 -176.551899 0 +C 1 1.540957 2 110.168856 3 -118.515949 0 +H 7 1.089314 1 111.859787 2 107.456896 0 +H 7 1.089338 1 111.990242 2 -12.500929 0 +H 7 1.089898 1 110.423371 2 -132.955366 0 +$end + +PES scan, value: -110.0000 energy: -135.1478166462 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540957 + N ( 3) 2.549738 1.461802 + H ( 4) 1.089338 2.195068 3.221460 + H ( 5) 1.089314 2.193433 3.341787 1.749933 + H ( 6) 1.089898 2.175903 2.591839 1.763546 1.756612 + H ( 7) 2.166271 1.089553 2.061619 2.954682 2.318732 2.842446 + H ( 8) 2.172149 1.089180 2.068625 2.334936 2.842466 2.964298 + H ( 9) 2.768790 2.041886 1.013191 3.637770 3.392894 2.513045 + H ( 10) 2.753343 2.043140 1.013162 3.171339 3.732822 2.603040 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738424 + H ( 9) 2.367970 2.917747 + H ( 10) 2.914186 2.400453 1.621811 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000017 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0661870482 3.46E-02 + 2 -134.9318488150 1.34E-02 + 3 -135.0967811717 3.96E-03 + 4 -135.1184517880 2.85E-03 + 5 -135.1475014730 2.87E-04 + 6 -135.1478015702 5.82E-05 + 7 -135.1478162619 8.48E-06 + 8 -135.1478166047 3.05E-06 + 9 -135.1478166406 8.87E-07 + 10 -135.1478166446 1.10E-07 + 11 -135.1478166446 2.62E-08 + 12 -135.1478166444 5.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 24.60 s + SCF energy in the final basis set = -135.1478166444 + Total energy in the final basis set = -135.1478166444 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.611 0.647 0.784 0.806 0.864 0.881 + 0.940 0.954 0.970 1.000 1.017 1.047 1.084 1.100 + 1.106 1.133 1.154 1.161 1.230 1.240 1.291 1.308 + 1.323 1.336 1.340 1.367 1.383 1.405 1.450 1.520 + 1.552 1.561 1.595 1.626 1.690 1.721 1.815 1.845 + 2.208 2.238 2.288 2.379 2.397 2.496 2.505 2.535 + 2.592 2.633 2.676 2.681 2.804 2.814 2.838 2.872 + 2.887 2.941 2.957 2.975 3.004 3.011 3.050 3.056 + 3.092 3.109 3.151 3.198 3.232 3.252 3.304 3.314 + 3.324 3.344 3.365 3.400 3.428 3.435 3.478 3.485 + 3.505 3.542 3.556 3.585 3.634 3.640 3.652 3.689 + 3.740 3.751 3.801 3.861 3.871 3.878 3.897 3.936 + 3.945 3.963 3.980 4.015 4.062 4.079 4.091 4.120 + 4.154 4.172 4.203 4.263 4.283 4.308 4.337 4.348 + 4.425 4.447 4.458 4.612 4.706 4.715 4.805 4.820 + 4.830 4.898 4.929 4.954 4.975 5.025 5.053 5.080 + 5.142 5.233 5.273 5.310 5.343 5.367 5.380 5.428 + 5.516 5.575 5.667 5.737 5.743 5.794 5.826 5.867 + 6.045 6.070 6.131 6.718 11.548 12.728 13.592 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.611 0.647 0.784 0.806 0.864 0.881 + 0.940 0.954 0.970 1.000 1.017 1.047 1.084 1.100 + 1.106 1.133 1.154 1.161 1.230 1.240 1.291 1.308 + 1.323 1.336 1.340 1.367 1.383 1.405 1.450 1.520 + 1.552 1.561 1.595 1.626 1.690 1.721 1.815 1.845 + 2.208 2.238 2.288 2.379 2.397 2.496 2.505 2.535 + 2.592 2.633 2.676 2.681 2.804 2.814 2.838 2.872 + 2.887 2.941 2.957 2.975 3.004 3.011 3.050 3.056 + 3.092 3.109 3.151 3.198 3.232 3.252 3.304 3.314 + 3.324 3.344 3.365 3.400 3.428 3.435 3.478 3.485 + 3.505 3.542 3.556 3.585 3.634 3.640 3.652 3.689 + 3.740 3.751 3.801 3.861 3.871 3.878 3.897 3.936 + 3.945 3.963 3.980 4.015 4.062 4.079 4.091 4.120 + 4.154 4.172 4.203 4.263 4.283 4.308 4.337 4.348 + 4.425 4.447 4.458 4.612 4.706 4.715 4.805 4.820 + 4.830 4.898 4.929 4.954 4.975 5.025 5.053 5.080 + 5.142 5.233 5.273 5.310 5.343 5.367 5.380 5.428 + 5.516 5.575 5.667 5.737 5.743 5.794 5.826 5.867 + 6.045 6.070 6.131 6.718 11.548 12.728 13.592 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335281 0.000000 + 2 C -0.114857 0.000000 + 3 N -0.422904 0.000000 + 4 H 0.104987 0.000000 + 5 H 0.101034 0.000000 + 6 H 0.101299 0.000000 + 7 H 0.112688 0.000000 + 8 H 0.112299 0.000000 + 9 H 0.169703 0.000000 + 10 H 0.171032 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9799 Y -0.8279 Z 0.0956 + Tot 1.2864 + Quadrupole Moments (Debye-Ang) + XX -24.3505 XY 2.2691 YY -20.1312 + XZ -0.0035 YZ 0.0069 ZZ -19.2219 + Octopole Moments (Debye-Ang^2) + XXX 4.0960 XXY -3.3782 XYY -2.4056 + YYY -1.6752 XXZ -0.5029 XYZ 0.2756 + YYZ 0.0730 XZZ -2.2584 YZZ -0.5158 + ZZZ 0.8842 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.2865 XXXY 10.8576 XXYY -39.6860 + XYYY 5.4342 YYYY -59.3414 XXXZ 7.9671 + XXYZ 1.1169 XYYZ 2.9455 YYYZ 3.6562 + XXZZ -33.8755 XYZZ 3.0554 YYZZ -16.6011 + XZZZ 4.5505 YZZZ 1.3993 ZZZZ -39.5711 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0013307 0.0005160 -0.0001762 0.0009141 0.0001000 0.0000077 + 2 -0.0019338 0.0009731 -0.0004523 0.0013890 0.0000050 0.0000795 + 3 0.0009522 0.0016953 -0.0015914 -0.0011376 0.0000685 0.0001265 + 7 8 9 10 + 1 0.0000876 -0.0001096 0.0000938 -0.0001025 + 2 -0.0000267 -0.0000466 -0.0000985 0.0001114 + 3 -0.0000890 -0.0000526 0.0000256 0.0000026 + Max gradient component = 1.934E-03 + RMS gradient = 7.625E-04 + Gradient time: CPU 5.92 s wall 6.79 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2405782965 -0.2808473607 -0.0468485165 + 2 C -0.0523635926 0.5517631767 -0.1448719112 + 3 N -1.2931217624 -0.1393581950 0.2011572404 + 4 H 1.8704641753 0.0399442390 0.7820026456 + 5 H 1.8431801728 -0.2021627864 -0.9508865436 + 6 H 1.0041061653 -1.3349968199 0.0971254133 + 7 H -0.1712941575 0.9266789064 -1.1609519909 + 8 H 0.0193704462 1.4330579669 0.4911212436 + 9 H -1.4247949360 -0.9366727076 -0.4099948103 + 10 H -1.2321279544 -0.5090088867 1.1425049700 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147816644 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -110.000 -100.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053775 0.072068 0.075028 0.080983 + 0.082729 0.115517 0.136671 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220105 0.284344 0.348244 0.348644 + 0.348892 0.348920 0.349075 0.367396 0.454424 0.454471 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01503056 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01498900 + Step Taken. Stepsize is 0.171971 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171952 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.292679 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2473444858 -0.2647618436 -0.0675949215 + 2 C -0.0565864039 0.5485456010 -0.1813439102 + 3 N -1.2820749079 -0.1390850585 0.2214072208 + 4 H 1.8064612824 -0.0130260457 0.8327619910 + 5 H 1.8892757611 -0.1882897507 -0.9442447286 + 6 H 0.9892274961 -1.3162878520 0.0577935967 + 7 H -0.1609230517 0.9455372722 -1.1905831737 + 8 H -0.0091635799 1.4151588449 0.4768064618 + 9 H -1.4338525891 -0.9471080820 -0.3707313436 + 10 H -1.1857116398 -0.4922855528 1.1660865479 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7263640820 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540988 + N ( 3) 2.548976 1.461802 + H ( 4) 1.089323 2.194247 3.150984 + H ( 5) 1.089238 2.216151 3.379146 1.787548 + H ( 6) 1.089979 2.151399 2.563472 1.722480 1.756857 + H ( 7) 2.170056 1.089519 2.104068 2.980498 2.355751 2.827922 + H ( 8) 2.167330 1.089233 2.025143 2.337287 2.862605 2.938224 + H ( 9) 2.783219 2.041987 1.013196 3.580578 3.456574 2.488221 + H ( 10) 2.737426 2.042993 1.013141 3.048589 3.741852 2.576364 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738897 + H ( 9) 2.423760 2.885891 + H ( 10) 2.944727 2.344721 1.621804 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000013 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17822 function pairs ( 22325 Cartesian) + Smallest overlap matrix eigenvalue = 6.91E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0668367260 3.47E-02 + 2 -134.9307708108 1.34E-02 + 3 -135.0958472026 3.97E-03 + 4 -135.1176513367 2.85E-03 + 5 -135.1467438808 2.90E-04 + 6 -135.1470506165 5.80E-05 + 7 -135.1470652808 8.54E-06 + 8 -135.1470656286 3.13E-06 + 9 -135.1470656667 8.88E-07 + 10 -135.1470656707 1.15E-07 + 11 -135.1470656707 2.89E-08 + 12 -135.1470656706 6.49E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 25.92 s + SCF energy in the final basis set = -135.1470656706 + Total energy in the final basis set = -135.1470656706 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.820 -0.696 -0.569 -0.503 + -0.481 -0.474 -0.418 -0.396 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.140 0.152 0.192 0.231 + 0.256 0.301 0.325 0.336 0.364 0.383 0.415 0.452 + 0.466 0.476 0.508 0.510 0.521 0.531 0.534 0.587 + 0.599 0.605 0.608 0.650 0.782 0.804 0.862 0.876 + 0.932 0.953 0.976 1.004 1.016 1.044 1.086 1.097 + 1.104 1.140 1.154 1.185 1.228 1.242 1.288 1.305 + 1.320 1.335 1.344 1.370 1.375 1.411 1.447 1.502 + 1.558 1.559 1.596 1.627 1.690 1.722 1.831 1.847 + 2.212 2.241 2.290 2.374 2.397 2.500 2.505 2.537 + 2.597 2.640 2.669 2.671 2.810 2.824 2.841 2.866 + 2.889 2.939 2.958 2.979 3.006 3.011 3.038 3.053 + 3.091 3.111 3.147 3.204 3.233 3.246 3.310 3.317 + 3.323 3.348 3.354 3.407 3.428 3.433 3.478 3.479 + 3.509 3.540 3.547 3.571 3.633 3.651 3.658 3.696 + 3.741 3.752 3.795 3.849 3.858 3.885 3.907 3.937 + 3.956 3.966 3.983 4.019 4.070 4.086 4.103 4.126 + 4.157 4.166 4.207 4.249 4.280 4.310 4.338 4.343 + 4.421 4.446 4.456 4.634 4.701 4.717 4.777 4.824 + 4.846 4.894 4.920 4.961 4.982 5.023 5.057 5.106 + 5.136 5.194 5.270 5.317 5.365 5.373 5.396 5.414 + 5.520 5.572 5.667 5.722 5.752 5.807 5.829 5.868 + 6.037 6.073 6.138 6.720 11.574 12.736 13.564 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.820 -0.696 -0.569 -0.503 + -0.481 -0.474 -0.418 -0.396 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.140 0.152 0.192 0.231 + 0.256 0.301 0.325 0.336 0.364 0.383 0.415 0.452 + 0.466 0.476 0.508 0.510 0.521 0.531 0.534 0.587 + 0.599 0.605 0.608 0.650 0.782 0.804 0.862 0.876 + 0.932 0.953 0.976 1.004 1.016 1.044 1.086 1.097 + 1.104 1.140 1.154 1.185 1.228 1.242 1.288 1.305 + 1.320 1.335 1.344 1.370 1.375 1.411 1.447 1.502 + 1.558 1.559 1.596 1.627 1.690 1.722 1.831 1.847 + 2.212 2.241 2.290 2.374 2.397 2.500 2.505 2.537 + 2.597 2.640 2.669 2.671 2.810 2.824 2.841 2.866 + 2.889 2.939 2.958 2.979 3.006 3.011 3.038 3.053 + 3.091 3.111 3.147 3.204 3.233 3.246 3.310 3.317 + 3.323 3.348 3.354 3.407 3.428 3.433 3.478 3.479 + 3.509 3.540 3.547 3.571 3.633 3.651 3.658 3.696 + 3.741 3.752 3.795 3.849 3.858 3.885 3.907 3.937 + 3.956 3.966 3.983 4.019 4.070 4.086 4.103 4.126 + 4.157 4.166 4.207 4.249 4.280 4.310 4.338 4.343 + 4.421 4.446 4.456 4.634 4.701 4.717 4.777 4.824 + 4.846 4.894 4.920 4.961 4.982 5.023 5.057 5.106 + 5.136 5.194 5.270 5.317 5.365 5.373 5.396 5.414 + 5.520 5.572 5.667 5.722 5.752 5.807 5.829 5.868 + 6.037 6.073 6.138 6.720 11.574 12.736 13.564 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337993 0.000000 + 2 C -0.113965 0.000000 + 3 N -0.422328 0.000000 + 4 H 0.108039 0.000000 + 5 H 0.102615 0.000000 + 6 H 0.098034 0.000000 + 7 H 0.113704 0.000000 + 8 H 0.111227 0.000000 + 9 H 0.167775 0.000000 + 10 H 0.172893 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9683 Y -0.8391 Z 0.0996 + Tot 1.2851 + Quadrupole Moments (Debye-Ang) + XX -24.4074 XY 2.1572 YY -20.2578 + XZ 0.0143 YZ -0.1128 ZZ -19.0709 + Octopole Moments (Debye-Ang^2) + XXX 3.6982 XXY -3.5795 XYY -2.6199 + YYY -1.8128 XXZ -0.6742 XYZ 0.2109 + YYZ 0.1369 XZZ -2.0294 YZZ -0.5203 + ZZZ 1.5552 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.2775 XXXY 10.2781 XXYY -39.5168 + XYYY 5.5168 YYYY -59.2887 XXXZ 8.7711 + XXYZ 1.1242 XYYZ 3.1812 YYYZ 3.9830 + XXZZ -33.7559 XYZZ 2.8802 YYZZ -16.6617 + XZZZ 5.5277 YZZZ 1.6702 ZZZZ -40.3668 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0049731 -0.0025664 0.0005929 -0.0023628 -0.0006072 -0.0001561 + 2 0.0066210 -0.0046097 0.0021285 -0.0036066 -0.0027551 0.0021449 + 3 -0.0037467 -0.0085719 0.0059380 0.0023519 -0.0022449 0.0037569 + 7 8 9 10 + 1 0.0042525 -0.0041718 0.0008172 -0.0007713 + 2 0.0029087 -0.0029085 0.0006776 -0.0006008 + 3 -0.0001755 0.0026215 -0.0001990 0.0002695 + Max gradient component = 8.572E-03 + RMS gradient = 3.374E-03 + Gradient time: CPU 6.02 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2473444858 -0.2647618436 -0.0675949215 + 2 C -0.0565864039 0.5485456010 -0.1813439102 + 3 N -1.2820749079 -0.1390850585 0.2214072208 + 4 H 1.8064612824 -0.0130260457 0.8327619910 + 5 H 1.8892757611 -0.1882897507 -0.9442447286 + 6 H 0.9892274961 -1.3162878520 0.0577935967 + 7 H -0.1609230517 0.9455372722 -1.1905831737 + 8 H -0.0091635799 1.4151588449 0.4768064618 + 9 H -1.4338525891 -0.9471080820 -0.3707313436 + 10 H -1.1857116398 -0.4922855528 1.1660865479 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147065671 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -100.148 -100.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.954923 0.045003 0.065146 0.072070 0.075729 0.081020 + 0.082755 0.115517 0.146992 0.160000 0.164417 0.220276 + 0.284380 0.348466 0.348720 0.348893 0.349032 0.350700 + 0.367400 0.454452 0.454661 1.050292 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00005814 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079113 + Step Taken. Stepsize is 0.092404 + + Maximum Tolerance Cnvgd? + Gradient 0.008547 0.000300 NO + Displacement 0.068243 0.001200 NO + Energy change 0.000751 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.078267 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2457250715 -0.2670954235 -0.0634931997 + 2 C -0.0561874541 0.5483898954 -0.1795383392 + 3 N -1.2829694387 -0.1388042138 0.2196286817 + 4 H 1.8009478019 -0.0183720168 0.8403365800 + 5 H 1.8922892837 -0.1731552758 -0.9331523128 + 6 H 0.9944748070 -1.3243046865 0.0423465678 + 7 H -0.1762746342 0.9353051211 -1.1899706300 + 8 H 0.0082601645 1.4235733585 0.4674029748 + 9 H -1.4391943014 -0.9496624260 -0.3683800666 + 10 H -1.1830744471 -0.4874767997 1.1651774845 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7246538881 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540603 + N ( 3) 2.547727 1.461699 + H ( 4) 1.089515 2.193243 3.148067 + H ( 5) 1.087739 2.210231 3.378217 1.782572 + H ( 6) 1.091797 2.158729 2.573634 1.729927 1.755794 + H ( 7) 2.176419 1.088622 2.089367 2.990160 2.360847 2.827560 + H ( 8) 2.161372 1.090244 2.041982 2.330668 2.839131 2.950276 + H ( 9) 2.787050 2.047567 1.013731 3.581455 3.467090 2.496357 + H ( 10) 2.730800 2.037438 1.012726 3.038087 3.736261 2.588967 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737627 + H ( 9) 2.413106 2.902741 + H ( 10) 2.929962 2.357601 1.622039 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17822 function pairs ( 22325 Cartesian) + Smallest overlap matrix eigenvalue = 7.02E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0665033195 3.46E-02 + 2 -134.9314571479 1.34E-02 + 3 -135.0964878582 3.96E-03 + 4 -135.1182577283 2.85E-03 + 5 -135.1473468715 2.89E-04 + 6 -135.1476512893 5.80E-05 + 7 -135.1476659491 8.50E-06 + 8 -135.1476662945 3.11E-06 + 9 -135.1476663318 8.86E-07 + 10 -135.1476663358 1.14E-07 + 11 -135.1476663359 2.82E-08 + 12 -135.1476663358 6.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 25.49 s + SCF energy in the final basis set = -135.1476663358 + Total energy in the final basis set = -135.1476663358 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.502 + -0.481 -0.474 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.140 0.153 0.191 0.231 + 0.256 0.301 0.326 0.335 0.364 0.382 0.416 0.452 + 0.466 0.477 0.508 0.510 0.521 0.531 0.535 0.587 + 0.600 0.605 0.609 0.650 0.782 0.800 0.862 0.879 + 0.930 0.949 0.976 1.004 1.018 1.044 1.086 1.098 + 1.104 1.141 1.157 1.185 1.229 1.243 1.286 1.302 + 1.317 1.335 1.341 1.370 1.376 1.410 1.449 1.504 + 1.558 1.561 1.596 1.628 1.689 1.723 1.829 1.848 + 2.211 2.242 2.293 2.373 2.396 2.500 2.502 2.535 + 2.596 2.639 2.671 2.674 2.809 2.824 2.842 2.864 + 2.887 2.940 2.955 2.981 3.007 3.014 3.038 3.048 + 3.094 3.110 3.148 3.203 3.233 3.248 3.312 3.316 + 3.324 3.346 3.355 3.404 3.429 3.433 3.475 3.478 + 3.506 3.542 3.552 3.572 3.634 3.653 3.656 3.695 + 3.741 3.750 3.798 3.850 3.858 3.884 3.907 3.937 + 3.955 3.966 3.984 4.020 4.068 4.086 4.102 4.128 + 4.148 4.166 4.206 4.249 4.283 4.308 4.337 4.344 + 4.420 4.446 4.458 4.633 4.702 4.716 4.781 4.821 + 4.846 4.898 4.919 4.953 4.977 5.025 5.058 5.101 + 5.138 5.201 5.272 5.312 5.358 5.374 5.393 5.413 + 5.517 5.568 5.668 5.729 5.750 5.811 5.820 5.867 + 6.039 6.072 6.135 6.720 11.585 12.731 13.550 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.502 + -0.481 -0.474 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.140 0.153 0.191 0.231 + 0.256 0.301 0.326 0.335 0.364 0.382 0.416 0.452 + 0.466 0.477 0.508 0.510 0.521 0.531 0.535 0.587 + 0.600 0.605 0.609 0.650 0.782 0.800 0.862 0.879 + 0.930 0.949 0.976 1.004 1.018 1.044 1.086 1.098 + 1.104 1.141 1.157 1.185 1.229 1.243 1.286 1.302 + 1.317 1.335 1.341 1.370 1.376 1.410 1.449 1.504 + 1.558 1.561 1.596 1.628 1.689 1.723 1.829 1.848 + 2.211 2.242 2.293 2.373 2.396 2.500 2.502 2.535 + 2.596 2.639 2.671 2.674 2.809 2.824 2.842 2.864 + 2.887 2.940 2.955 2.981 3.007 3.014 3.038 3.048 + 3.094 3.110 3.148 3.203 3.233 3.248 3.312 3.316 + 3.324 3.346 3.355 3.404 3.429 3.433 3.475 3.478 + 3.506 3.542 3.552 3.572 3.634 3.653 3.656 3.695 + 3.741 3.750 3.798 3.850 3.858 3.884 3.907 3.937 + 3.955 3.966 3.984 4.020 4.068 4.086 4.102 4.128 + 4.148 4.166 4.206 4.249 4.283 4.308 4.337 4.344 + 4.420 4.446 4.458 4.633 4.702 4.716 4.781 4.821 + 4.846 4.898 4.919 4.953 4.977 5.025 5.058 5.101 + 5.138 5.201 5.272 5.312 5.358 5.374 5.393 5.413 + 5.517 5.568 5.668 5.729 5.750 5.811 5.820 5.867 + 6.039 6.072 6.135 6.720 11.585 12.731 13.550 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337227 0.000000 + 2 C -0.114265 0.000000 + 3 N -0.422509 0.000000 + 4 H 0.107600 0.000000 + 5 H 0.102879 0.000000 + 6 H 0.097935 0.000000 + 7 H 0.113946 0.000000 + 8 H 0.110713 0.000000 + 9 H 0.169039 0.000000 + 10 H 0.171887 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9717 Y -0.8360 Z 0.0967 + Tot 1.2855 + Quadrupole Moments (Debye-Ang) + XX -24.3889 XY 2.1847 YY -20.2266 + XZ 0.0556 YZ -0.0888 ZZ -19.1120 + Octopole Moments (Debye-Ang^2) + XXX 3.7193 XXY -3.5755 XYY -2.5860 + YYY -1.7967 XXZ -0.7257 XYZ 0.2130 + YYZ 0.1051 XZZ -2.0390 YZZ -0.5023 + ZZZ 1.5080 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.1941 XXXY 10.4166 XXYY -39.4727 + XYYY 5.5548 YYYY -59.2304 XXXZ 8.6415 + XXYZ 1.1189 XYYZ 3.1605 YYYZ 4.0482 + XXZZ -33.8014 XYZZ 2.8734 YYZZ -16.7235 + XZZZ 5.4381 YZZZ 1.6781 ZZZZ -40.2934 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0049240 -0.0018619 0.0001811 -0.0018076 -0.0014292 -0.0001346 + 2 0.0068110 -0.0033048 0.0008877 -0.0029080 -0.0026160 0.0005688 + 3 -0.0029153 -0.0063361 0.0027451 0.0019830 -0.0013142 0.0033499 + 7 8 9 10 + 1 0.0020593 -0.0018402 -0.0001706 0.0000797 + 2 0.0023627 -0.0016860 -0.0001622 0.0000469 + 3 0.0005756 0.0021873 -0.0000808 -0.0001945 + Max gradient component = 6.811E-03 + RMS gradient = 2.589E-03 + Gradient time: CPU 5.96 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2457250715 -0.2670954235 -0.0634931997 + 2 C -0.0561874541 0.5483898954 -0.1795383392 + 3 N -1.2829694387 -0.1388042138 0.2196286817 + 4 H 1.8009478019 -0.0183720168 0.8403365800 + 5 H 1.8922892837 -0.1731552758 -0.9331523128 + 6 H 0.9944748070 -1.3243046865 0.0423465678 + 7 H -0.1762746342 0.9353051211 -1.1899706300 + 8 H 0.0082601645 1.4235733585 0.4674029748 + 9 H -1.4391943014 -0.9496624260 -0.3683800666 + 10 H -1.1830744471 -0.4874767997 1.1651774845 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147666336 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -100.000 -100.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.936549 0.018842 0.045007 0.072070 0.074609 0.081011 + 0.082858 0.115517 0.146518 0.159729 0.160000 0.202608 + 0.223692 0.284400 0.348462 0.348723 0.348893 0.349034 + 0.363586 0.368460 0.454454 0.458445 1.077544 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00142596 + Step Taken. Stepsize is 0.264243 + + Maximum Tolerance Cnvgd? + Gradient 0.004025 0.000300 NO + Displacement 0.194524 0.001200 NO + Energy change -0.000601 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.214122 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2395523052 -0.2789276989 -0.0557485579 + 2 C -0.0546297872 0.5453355563 -0.1700897635 + 3 N -1.2867296977 -0.1333441177 0.2236582688 + 4 H 1.7896315886 -0.0329068244 0.8520251882 + 5 H 1.9023418054 -0.1249289577 -0.9037678633 + 6 H 1.0090805207 -1.3465237793 -0.0139543899 + 7 H -0.1974215993 0.8966782955 -1.1900898422 + 8 H 0.0382815428 1.4443596611 0.4410258119 + 9 H -1.4348511362 -0.9502182672 -0.3575138156 + 10 H -1.2012586892 -0.4711263348 1.1748127040 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7403218147 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.538633 + N ( 3) 2.545852 1.460724 + H ( 4) 1.089572 2.186409 3.141486 + H ( 5) 1.087264 2.194829 3.382505 1.761812 + H ( 6) 1.092989 2.176003 2.607491 1.756351 1.755556 + H ( 7) 2.175701 1.088224 2.060636 2.997122 2.352588 2.805512 + H ( 8) 2.158600 1.091027 2.071727 2.327759 2.783138 2.989730 + H ( 9) 2.773829 2.043727 1.013402 3.563949 3.480855 2.499579 + H ( 10) 2.740215 2.038802 1.012964 3.040009 3.751358 2.658023 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.736678 + H ( 9) 2.373909 2.922634 + H ( 10) 2.910557 2.396662 1.622381 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.36E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0689833549 3.47E-02 + 2 -134.9325435720 1.34E-02 + 3 -135.0973825687 3.96E-03 + 4 -135.1191423661 2.85E-03 + 5 -135.1482565969 2.87E-04 + 6 -135.1485558172 5.81E-05 + 7 -135.1485704941 8.45E-06 + 8 -135.1485708341 3.05E-06 + 9 -135.1485708701 8.82E-07 + 10 -135.1485708741 1.10E-07 + 11 -135.1485708742 2.64E-08 + 12 -135.1485708740 5.67E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 26.17 s + SCF energy in the final basis set = -135.1485708740 + Total energy in the final basis set = -135.1485708740 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.155 0.191 0.228 + 0.257 0.299 0.328 0.333 0.365 0.380 0.416 0.451 + 0.466 0.480 0.508 0.511 0.521 0.531 0.535 0.587 + 0.601 0.605 0.613 0.650 0.780 0.792 0.862 0.886 + 0.924 0.938 0.978 1.006 1.019 1.039 1.090 1.098 + 1.105 1.142 1.162 1.192 1.229 1.245 1.282 1.293 + 1.312 1.335 1.337 1.372 1.379 1.410 1.456 1.509 + 1.559 1.563 1.595 1.627 1.689 1.727 1.819 1.850 + 2.209 2.241 2.296 2.373 2.394 2.489 2.498 2.535 + 2.594 2.635 2.673 2.683 2.807 2.824 2.845 2.857 + 2.883 2.943 2.945 2.982 3.007 3.020 3.040 3.041 + 3.096 3.111 3.151 3.197 3.229 3.252 3.306 3.311 + 3.331 3.347 3.362 3.395 3.429 3.436 3.466 3.482 + 3.504 3.543 3.568 3.577 3.643 3.645 3.659 3.696 + 3.739 3.751 3.801 3.852 3.861 3.882 3.901 3.936 + 3.946 3.970 3.991 4.025 4.061 4.083 4.096 4.128 + 4.135 4.160 4.205 4.252 4.288 4.304 4.331 4.347 + 4.418 4.444 4.464 4.630 4.705 4.717 4.796 4.821 + 4.836 4.903 4.932 4.934 4.960 5.034 5.069 5.088 + 5.142 5.220 5.277 5.298 5.339 5.375 5.383 5.415 + 5.512 5.561 5.670 5.740 5.747 5.800 5.821 5.868 + 6.045 6.073 6.131 6.721 11.637 12.725 13.516 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.155 0.191 0.228 + 0.257 0.299 0.328 0.333 0.365 0.380 0.416 0.451 + 0.466 0.480 0.508 0.511 0.521 0.531 0.535 0.587 + 0.601 0.605 0.613 0.650 0.780 0.792 0.862 0.886 + 0.924 0.938 0.978 1.006 1.019 1.039 1.090 1.098 + 1.105 1.142 1.162 1.192 1.229 1.245 1.282 1.293 + 1.312 1.335 1.337 1.372 1.379 1.410 1.456 1.509 + 1.559 1.563 1.595 1.627 1.689 1.727 1.819 1.850 + 2.209 2.241 2.296 2.373 2.394 2.489 2.498 2.535 + 2.594 2.635 2.673 2.683 2.807 2.824 2.845 2.857 + 2.883 2.943 2.945 2.982 3.007 3.020 3.040 3.041 + 3.096 3.111 3.151 3.197 3.229 3.252 3.306 3.311 + 3.331 3.347 3.362 3.395 3.429 3.436 3.466 3.482 + 3.504 3.543 3.568 3.577 3.643 3.645 3.659 3.696 + 3.739 3.751 3.801 3.852 3.861 3.882 3.901 3.936 + 3.946 3.970 3.991 4.025 4.061 4.083 4.096 4.128 + 4.135 4.160 4.205 4.252 4.288 4.304 4.331 4.347 + 4.418 4.444 4.464 4.630 4.705 4.717 4.796 4.821 + 4.836 4.903 4.932 4.934 4.960 5.034 5.069 5.088 + 5.142 5.220 5.277 5.298 5.339 5.375 5.383 5.415 + 5.512 5.561 5.670 5.740 5.747 5.800 5.821 5.868 + 6.045 6.073 6.131 6.721 11.637 12.725 13.516 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334141 0.000000 + 2 C -0.115821 0.000000 + 3 N -0.423011 0.000000 + 4 H 0.105840 0.000000 + 5 H 0.101786 0.000000 + 6 H 0.099294 0.000000 + 7 H 0.113520 0.000000 + 8 H 0.110736 0.000000 + 9 H 0.170666 0.000000 + 10 H 0.171130 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9781 Y -0.8270 Z 0.1058 + Tot 1.2852 + Quadrupole Moments (Debye-Ang) + XX -24.3474 XY 2.2522 YY -20.1565 + XZ 0.0397 YZ -0.0106 ZZ -19.2071 + Octopole Moments (Debye-Ang^2) + XXX 3.9107 XXY -3.4560 XYY -2.4349 + YYY -1.7252 XXZ -0.6957 XYZ 0.2380 + YYZ -0.0148 XZZ -2.1689 YZZ -0.4484 + ZZZ 1.3461 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.1632 XXXY 10.9654 XXYY -39.4512 + XYYY 5.7191 YYYY -58.8433 XXXZ 8.4681 + XXYZ 0.9833 XYYZ 3.1428 YYYZ 4.1821 + XXZZ -33.8845 XYZZ 3.0097 YYZZ -16.9022 + XZZZ 5.4668 YZZZ 1.5863 ZZZZ -40.2034 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0018563 -0.0003671 -0.0001896 -0.0001058 -0.0015481 0.0000780 + 2 0.0028138 -0.0004558 -0.0007319 0.0004854 -0.0016909 -0.0015273 + 3 -0.0003551 -0.0002633 -0.0025813 -0.0000311 0.0000111 0.0013445 + 7 8 9 10 + 1 -0.0008814 0.0011389 -0.0003084 0.0003272 + 2 0.0008034 0.0001493 -0.0002558 0.0004099 + 3 0.0013211 0.0006928 0.0000988 -0.0002376 + Max gradient component = 2.814E-03 + RMS gradient = 1.069E-03 + Gradient time: CPU 6.08 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2395523052 -0.2789276989 -0.0557485579 + 2 C -0.0546297872 0.5453355563 -0.1700897635 + 3 N -1.2867296977 -0.1333441177 0.2236582688 + 4 H 1.7896315886 -0.0329068244 0.8520251882 + 5 H 1.9023418054 -0.1249289577 -0.9037678633 + 6 H 1.0090805207 -1.3465237793 -0.0139543899 + 7 H -0.1974215993 0.8966782955 -1.1900898422 + 8 H 0.0382815428 1.4443596611 0.4410258119 + 9 H -1.4348511362 -0.9502182672 -0.3575138156 + 10 H -1.2012586892 -0.4711263348 1.1748127040 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148570874 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -100.001 -100.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.908795 0.013273 0.045020 0.072070 0.074438 0.081055 + 0.082861 0.115523 0.151524 0.159985 0.160000 0.161439 + 0.209056 0.224892 0.284324 0.348487 0.348798 0.348928 + 0.349032 0.367655 0.371923 0.454466 0.458557 1.122845 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000424 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00031495 + Step Taken. Stepsize is 0.133575 + + Maximum Tolerance Cnvgd? + Gradient 0.003362 0.000300 NO + Displacement 0.093676 0.001200 NO + Energy change -0.000905 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.113256 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2355273975 -0.2859570941 -0.0527333856 + 2 C -0.0536859943 0.5442510478 -0.1653297164 + 3 N -1.2885343826 -0.1304705692 0.2279863685 + 4 H 1.7878448354 -0.0448606406 0.8551935065 + 5 H 1.9081337930 -0.0974867387 -0.8878416278 + 6 H 1.0118593363 -1.3538000374 -0.0467506298 + 7 H -0.1949868301 0.8755496306 -1.1936102399 + 8 H 0.0412739363 1.4539060524 0.4283298075 + 9 H -1.4313486003 -0.9521056914 -0.3477201913 + 10 H -1.2120866382 -0.4606284266 1.1828338488 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7420567792 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537529 + N ( 3) 2.544380 1.461095 + H ( 4) 1.089731 2.186265 3.140832 + H ( 5) 1.088727 2.186913 3.385978 1.747973 + H ( 6) 1.091032 2.179919 2.619891 1.768892 1.757574 + H ( 7) 2.167272 1.089535 2.056419 2.996060 2.337394 2.782403 + H ( 8) 2.164437 1.090377 2.078167 2.340732 2.761212 3.008480 + H ( 9) 2.764597 2.042132 1.013370 3.554336 3.489161 2.494235 + H ( 10) 2.747353 2.041867 1.013204 3.046276 3.762359 2.693616 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738104 + H ( 9) 2.363143 2.925707 + H ( 10) 2.909871 2.409488 1.622412 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000015 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0695081706 3.47E-02 + 2 -134.9326934296 1.34E-02 + 3 -135.0975096284 3.96E-03 + 4 -135.1192816481 2.85E-03 + 5 -135.1484486228 2.86E-04 + 6 -135.1487469214 5.83E-05 + 7 -135.1487616553 8.45E-06 + 8 -135.1487619949 3.03E-06 + 9 -135.1487620302 8.84E-07 + 10 -135.1487620342 1.09E-07 + 11 -135.1487620343 2.59E-08 + 12 -135.1487620341 5.35E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 25.58 s + SCF energy in the final basis set = -135.1487620341 + Total energy in the final basis set = -135.1487620341 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.156 0.191 0.227 + 0.257 0.298 0.328 0.332 0.365 0.379 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.535 0.587 + 0.600 0.606 0.615 0.649 0.779 0.789 0.861 0.889 + 0.919 0.933 0.980 1.007 1.018 1.037 1.091 1.099 + 1.105 1.142 1.162 1.199 1.228 1.245 1.280 1.289 + 1.311 1.333 1.338 1.373 1.380 1.410 1.458 1.512 + 1.557 1.568 1.594 1.626 1.689 1.730 1.815 1.850 + 2.207 2.241 2.298 2.375 2.394 2.481 2.496 2.537 + 2.593 2.637 2.674 2.685 2.804 2.825 2.845 2.854 + 2.880 2.940 2.946 2.980 3.007 3.019 3.040 3.046 + 3.094 3.113 3.152 3.194 3.229 3.253 3.302 3.309 + 3.333 3.348 3.365 3.392 3.429 3.434 3.465 3.486 + 3.503 3.543 3.571 3.580 3.641 3.648 3.660 3.700 + 3.735 3.755 3.800 3.853 3.863 3.882 3.898 3.936 + 3.940 3.973 3.994 4.028 4.059 4.079 4.095 4.127 + 4.136 4.158 4.203 4.252 4.286 4.301 4.329 4.348 + 4.415 4.443 4.465 4.630 4.706 4.721 4.800 4.820 + 4.834 4.908 4.930 4.937 4.948 5.037 5.074 5.084 + 5.142 5.225 5.278 5.293 5.334 5.374 5.382 5.417 + 5.511 5.558 5.670 5.742 5.746 5.791 5.825 5.868 + 6.045 6.073 6.130 6.721 11.667 12.720 13.496 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.156 0.191 0.227 + 0.257 0.298 0.328 0.332 0.365 0.379 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.535 0.587 + 0.600 0.606 0.615 0.649 0.779 0.789 0.861 0.889 + 0.919 0.933 0.980 1.007 1.018 1.037 1.091 1.099 + 1.105 1.142 1.162 1.199 1.228 1.245 1.280 1.289 + 1.311 1.333 1.338 1.373 1.380 1.410 1.458 1.512 + 1.557 1.568 1.594 1.626 1.689 1.730 1.815 1.850 + 2.207 2.241 2.298 2.375 2.394 2.481 2.496 2.537 + 2.593 2.637 2.674 2.685 2.804 2.825 2.845 2.854 + 2.880 2.940 2.946 2.980 3.007 3.019 3.040 3.046 + 3.094 3.113 3.152 3.194 3.229 3.253 3.302 3.309 + 3.333 3.348 3.365 3.392 3.429 3.434 3.465 3.486 + 3.503 3.543 3.571 3.580 3.641 3.648 3.660 3.700 + 3.735 3.755 3.800 3.853 3.863 3.882 3.898 3.936 + 3.940 3.973 3.994 4.028 4.059 4.079 4.095 4.127 + 4.136 4.158 4.203 4.252 4.286 4.301 4.329 4.348 + 4.415 4.443 4.465 4.630 4.706 4.721 4.800 4.820 + 4.834 4.908 4.930 4.937 4.948 5.037 5.074 5.084 + 5.142 5.225 5.278 5.293 5.334 5.374 5.382 5.417 + 5.511 5.558 5.670 5.742 5.746 5.791 5.825 5.868 + 6.045 6.073 6.130 6.721 11.667 12.720 13.496 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332759 0.000000 + 2 C -0.116459 0.000000 + 3 N -0.423453 0.000000 + 4 H 0.104957 0.000000 + 5 H 0.100286 0.000000 + 6 H 0.100918 0.000000 + 7 H 0.112602 0.000000 + 8 H 0.111723 0.000000 + 9 H 0.170924 0.000000 + 10 H 0.171262 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9822 Y -0.8203 Z 0.1155 + Tot 1.2849 + Quadrupole Moments (Debye-Ang) + XX -24.3303 XY 2.2833 YY -20.1200 + XZ 0.0017 YZ 0.0275 ZZ -19.2526 + Octopole Moments (Debye-Ang^2) + XXX 4.0576 XXY -3.3797 XYY -2.3725 + YYY -1.6802 XXZ -0.6330 XYZ 0.2308 + YYZ -0.0808 XZZ -2.2402 YZZ -0.4137 + ZZZ 1.2696 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.0414 XXXY 11.2590 XXYY -39.4461 + XYYY 5.7926 YYYY -58.5999 XXXZ 8.5345 + XXYZ 0.8974 XYYZ 3.1342 YYYZ 4.2779 + XXZZ -33.9567 XYZZ 3.0904 YYZZ -16.9948 + XZZZ 5.5727 YZZZ 1.5346 ZZZZ -40.2314 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0011586 0.0005804 -0.0002547 0.0011520 -0.0006624 0.0001489 + 2 -0.0017654 0.0014559 -0.0011717 0.0023048 -0.0005810 -0.0008925 + 3 0.0009392 0.0028875 -0.0034629 -0.0013807 0.0002915 0.0002847 + 7 8 9 10 + 1 -0.0007552 0.0010444 -0.0002049 0.0001101 + 2 0.0002111 0.0004207 -0.0002711 0.0002892 + 3 0.0005559 -0.0000170 0.0000639 -0.0001620 + Max gradient component = 3.463E-03 + RMS gradient = 1.188E-03 + Gradient time: CPU 5.98 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2355273975 -0.2859570941 -0.0527333856 + 2 C -0.0536859943 0.5442510478 -0.1653297164 + 3 N -1.2885343826 -0.1304705692 0.2279863685 + 4 H 1.7878448354 -0.0448606406 0.8551935065 + 5 H 1.9081337930 -0.0974867387 -0.8878416278 + 6 H 1.0118593363 -1.3538000374 -0.0467506298 + 7 H -0.1949868301 0.8755496306 -1.1936102399 + 8 H 0.0412739363 1.4539060524 0.4283298075 + 9 H -1.4313486003 -0.9521056914 -0.3477201913 + 10 H -1.2120866382 -0.4606284266 1.1828338488 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148762034 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -100.000 -100.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.880098 0.012879 0.045028 0.072074 0.074124 0.080957 + 0.082890 0.115622 0.144134 0.158886 0.159992 0.160000 + 0.160128 0.193809 0.222566 0.284257 0.348299 0.348602 + 0.348913 0.349094 0.354961 0.367944 0.454454 0.457471 + 1.159566 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000240 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00005075 + Step Taken. Stepsize is 0.033637 + + Maximum Tolerance Cnvgd? + Gradient 0.002519 0.000300 NO + Displacement 0.019283 0.001200 NO + Energy change -0.000191 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.035303 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2346951961 -0.2876209334 -0.0520461593 + 2 C -0.0534368626 0.5439253559 -0.1640811107 + 3 N -1.2891969390 -0.1293210310 0.2298116164 + 4 H 1.7906553506 -0.0497800781 0.8548423080 + 5 H 1.9099199430 -0.0900562293 -0.8843093912 + 6 H 1.0102860041 -1.3539591002 -0.0555350775 + 7 H -0.1897308796 0.8690668349 -1.1956799974 + 8 H 0.0359526514 1.4556394239 0.4259916170 + 9 H -1.4297151636 -0.9522276437 -0.3444338664 + 10 H -1.2154324472 -0.4572690661 1.1857978016 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7398749876 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537305 + N ( 3) 2.544511 1.461340 + H ( 4) 1.090003 2.188919 3.143641 + H ( 5) 1.089781 2.185276 3.387795 1.743701 + H ( 6) 1.089701 2.178360 2.620836 1.771622 1.758880 + H ( 7) 2.162132 1.090179 2.058551 2.995138 2.329249 2.771609 + H ( 8) 2.168977 1.089678 2.075237 2.351421 2.760039 3.012480 + H ( 9) 2.761571 2.040868 1.013251 3.552951 3.491127 2.489670 + H ( 10) 2.750302 2.043232 1.013361 3.051580 3.766698 2.701626 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739201 + H ( 9) 2.362053 2.922253 + H ( 10) 2.912502 2.408836 1.622501 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000015 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.53E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0695544703 3.47E-02 + 2 -134.9326862223 1.34E-02 + 3 -135.0975228334 3.96E-03 + 4 -135.1193017359 2.85E-03 + 5 -135.1484759813 2.87E-04 + 6 -135.1487748247 5.83E-05 + 7 -135.1487895701 8.45E-06 + 8 -135.1487899098 3.02E-06 + 9 -135.1487899450 8.85E-07 + 10 -135.1487899490 1.09E-07 + 11 -135.1487899491 2.60E-08 + 12 -135.1487899490 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.12 s wall 26.51 s + SCF energy in the final basis set = -135.1487899490 + Total energy in the final basis set = -135.1487899490 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.328 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.535 0.587 + 0.600 0.606 0.616 0.649 0.779 0.788 0.862 0.889 + 0.918 0.932 0.980 1.008 1.017 1.036 1.091 1.099 + 1.106 1.142 1.162 1.201 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.458 1.513 + 1.555 1.570 1.595 1.626 1.688 1.730 1.814 1.850 + 2.208 2.240 2.299 2.375 2.395 2.479 2.495 2.538 + 2.593 2.638 2.674 2.685 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.979 3.007 3.019 3.040 3.048 + 3.093 3.114 3.153 3.193 3.231 3.253 3.301 3.309 + 3.332 3.348 3.365 3.392 3.429 3.433 3.466 3.487 + 3.503 3.542 3.571 3.579 3.641 3.648 3.660 3.702 + 3.733 3.757 3.799 3.852 3.863 3.882 3.897 3.934 + 3.940 3.973 3.994 4.029 4.059 4.078 4.095 4.128 + 4.136 4.157 4.203 4.252 4.285 4.301 4.327 4.349 + 4.414 4.443 4.465 4.631 4.706 4.723 4.800 4.820 + 4.834 4.909 4.930 4.936 4.946 5.038 5.074 5.084 + 5.142 5.225 5.278 5.294 5.334 5.373 5.383 5.417 + 5.512 5.558 5.669 5.743 5.745 5.790 5.826 5.868 + 6.045 6.073 6.129 6.721 11.675 12.718 13.491 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.328 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.535 0.587 + 0.600 0.606 0.616 0.649 0.779 0.788 0.862 0.889 + 0.918 0.932 0.980 1.008 1.017 1.036 1.091 1.099 + 1.106 1.142 1.162 1.201 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.458 1.513 + 1.555 1.570 1.595 1.626 1.688 1.730 1.814 1.850 + 2.208 2.240 2.299 2.375 2.395 2.479 2.495 2.538 + 2.593 2.638 2.674 2.685 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.979 3.007 3.019 3.040 3.048 + 3.093 3.114 3.153 3.193 3.231 3.253 3.301 3.309 + 3.332 3.348 3.365 3.392 3.429 3.433 3.466 3.487 + 3.503 3.542 3.571 3.579 3.641 3.648 3.660 3.702 + 3.733 3.757 3.799 3.852 3.863 3.882 3.897 3.934 + 3.940 3.973 3.994 4.029 4.059 4.078 4.095 4.128 + 4.136 4.157 4.203 4.252 4.285 4.301 4.327 4.349 + 4.414 4.443 4.465 4.631 4.706 4.723 4.800 4.820 + 4.834 4.909 4.930 4.936 4.946 5.038 5.074 5.084 + 5.142 5.225 5.278 5.294 5.334 5.373 5.383 5.417 + 5.512 5.558 5.669 5.743 5.745 5.790 5.826 5.868 + 6.045 6.073 6.129 6.721 11.675 12.718 13.491 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332338 0.000000 + 2 C -0.116633 0.000000 + 3 N -0.423553 0.000000 + 4 H 0.104770 0.000000 + 5 H 0.099588 0.000000 + 6 H 0.101488 0.000000 + 7 H 0.112239 0.000000 + 8 H 0.112215 0.000000 + 9 H 0.170694 0.000000 + 10 H 0.171530 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9838 Y -0.8188 Z 0.1192 + Tot 1.2855 + Quadrupole Moments (Debye-Ang) + XX -24.3258 XY 2.2866 YY -20.1172 + XZ -0.0178 YZ 0.0355 ZZ -19.2602 + Octopole Moments (Debye-Ang^2) + XXX 4.1236 XXY -3.3555 XYY -2.3664 + YYY -1.6712 XXZ -0.6006 XYZ 0.2191 + YYZ -0.0959 XZZ -2.2608 YZZ -0.4048 + ZZZ 1.2446 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.0310 XXXY 11.3440 XXYY -39.4697 + XYYY 5.8119 YYYY -58.5034 XXXZ 8.6052 + XXYZ 0.8648 XYYZ 3.1318 YYYZ 4.3067 + XXZZ -33.9889 XYZZ 3.1181 YYZZ -17.0128 + XZZZ 5.6227 YZZZ 1.5161 ZZZZ -40.2576 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0023469 0.0008447 -0.0003513 0.0017561 -0.0000687 0.0000641 + 2 -0.0035749 0.0018438 -0.0010024 0.0026933 -0.0000990 -0.0001411 + 3 0.0012294 0.0034492 -0.0030507 -0.0017503 0.0001753 0.0000656 + 7 8 9 10 + 1 -0.0001602 0.0002932 0.0000080 -0.0000389 + 2 0.0000337 0.0001635 -0.0000874 0.0001705 + 3 0.0000375 -0.0001177 0.0000154 -0.0000539 + Max gradient component = 3.575E-03 + RMS gradient = 1.413E-03 + Gradient time: CPU 6.01 s wall 6.31 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2346951961 -0.2876209334 -0.0520461593 + 2 C -0.0534368626 0.5439253559 -0.1640811107 + 3 N -1.2891969390 -0.1293210310 0.2298116164 + 4 H 1.7906553506 -0.0497800781 0.8548423080 + 5 H 1.9099199430 -0.0900562293 -0.8843093912 + 6 H 1.0102860041 -1.3539591002 -0.0555350775 + 7 H -0.1897308796 0.8690668349 -1.1956799974 + 8 H 0.0359526514 1.4556394239 0.4259916170 + 9 H -1.4297151636 -0.9522276437 -0.3444338664 + 10 H -1.2154324472 -0.4572690661 1.1857978016 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148789949 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -100.000 -100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014190 0.044371 0.072068 0.073969 0.079729 0.082889 + 0.115315 0.125868 0.157082 0.159995 0.160003 0.160243 + 0.185805 0.222235 0.284199 0.345960 0.348519 0.348922 + 0.349058 0.351068 0.368214 0.454439 0.457037 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000310 + Step Taken. Stepsize is 0.006020 + + Maximum Tolerance Cnvgd? + Gradient 0.000311 0.000300 NO + Displacement 0.003853 0.001200 NO + Energy change -0.000028 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006605 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2346936929 -0.2874575520 -0.0520287941 + 2 C -0.0532867479 0.5441322876 -0.1641476262 + 3 N -1.2890136965 -0.1292349601 0.2301572927 + 4 H 1.7915688336 -0.0501586830 0.8545078111 + 5 H 1.9099182721 -0.0902354352 -0.8846822317 + 6 H 1.0090767242 -1.3533432989 -0.0552289315 + 7 H -0.1880012925 0.8687433630 -1.1961778857 + 8 H 0.0337705833 1.4555475776 0.4263450165 + 9 H -1.4297178879 -0.9518882652 -0.3443756188 + 10 H -1.2150116280 -0.4577075010 1.1859887082 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7409285022 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537207 + N ( 3) 2.544359 1.461479 + H ( 4) 1.090059 2.189596 3.144210 + H ( 5) 1.090017 2.185353 3.387854 1.743673 + H ( 6) 1.089507 2.177359 2.619371 1.771498 1.759247 + H ( 7) 2.161004 1.090232 2.059762 2.994727 2.327646 2.769915 + H ( 8) 2.170052 1.089467 2.073592 2.353790 2.761914 3.012143 + H ( 9) 2.761526 2.040863 1.013235 3.553467 3.491067 2.488472 + H ( 10) 2.750042 2.043564 1.013402 3.052131 3.766683 2.699880 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739570 + H ( 9) 2.362652 2.920883 + H ( 10) 2.913579 2.407709 1.622445 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.52E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0695326450 3.47E-02 + 2 -134.9326917891 1.34E-02 + 3 -135.0975265247 3.96E-03 + 4 -135.1193027314 2.86E-03 + 5 -135.1484774008 2.87E-04 + 6 -135.1487765910 5.83E-05 + 7 -135.1487913373 8.45E-06 + 8 -135.1487916771 3.02E-06 + 9 -135.1487917123 8.86E-07 + 10 -135.1487917163 1.09E-07 + 11 -135.1487917164 2.60E-08 + 12 -135.1487917162 5.34E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 25.72 s + SCF energy in the final basis set = -135.1487917162 + Total energy in the final basis set = -135.1487917162 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.328 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.649 0.780 0.788 0.862 0.888 + 0.918 0.932 0.980 1.008 1.017 1.036 1.091 1.099 + 1.106 1.141 1.161 1.201 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.458 1.513 + 1.555 1.570 1.595 1.626 1.688 1.730 1.814 1.850 + 2.208 2.240 2.298 2.375 2.395 2.478 2.495 2.538 + 2.593 2.639 2.674 2.684 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.979 3.007 3.019 3.040 3.048 + 3.093 3.115 3.153 3.193 3.231 3.253 3.301 3.309 + 3.332 3.348 3.365 3.392 3.429 3.433 3.467 3.487 + 3.503 3.542 3.571 3.578 3.641 3.648 3.660 3.702 + 3.733 3.757 3.799 3.852 3.864 3.882 3.898 3.933 + 3.940 3.974 3.994 4.029 4.059 4.078 4.096 4.128 + 4.136 4.157 4.203 4.252 4.285 4.301 4.327 4.349 + 4.414 4.443 4.465 4.632 4.706 4.723 4.800 4.821 + 4.834 4.909 4.930 4.937 4.946 5.038 5.074 5.084 + 5.142 5.225 5.278 5.294 5.334 5.373 5.383 5.417 + 5.512 5.558 5.669 5.743 5.745 5.790 5.826 5.868 + 6.045 6.073 6.129 6.721 11.676 12.718 13.492 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.328 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.649 0.780 0.788 0.862 0.888 + 0.918 0.932 0.980 1.008 1.017 1.036 1.091 1.099 + 1.106 1.141 1.161 1.201 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.458 1.513 + 1.555 1.570 1.595 1.626 1.688 1.730 1.814 1.850 + 2.208 2.240 2.298 2.375 2.395 2.478 2.495 2.538 + 2.593 2.639 2.674 2.684 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.979 3.007 3.019 3.040 3.048 + 3.093 3.115 3.153 3.193 3.231 3.253 3.301 3.309 + 3.332 3.348 3.365 3.392 3.429 3.433 3.467 3.487 + 3.503 3.542 3.571 3.578 3.641 3.648 3.660 3.702 + 3.733 3.757 3.799 3.852 3.864 3.882 3.898 3.933 + 3.940 3.974 3.994 4.029 4.059 4.078 4.096 4.128 + 4.136 4.157 4.203 4.252 4.285 4.301 4.327 4.349 + 4.414 4.443 4.465 4.632 4.706 4.723 4.800 4.821 + 4.834 4.909 4.930 4.937 4.946 5.038 5.074 5.084 + 5.142 5.225 5.278 5.294 5.334 5.373 5.383 5.417 + 5.512 5.558 5.669 5.743 5.745 5.790 5.826 5.868 + 6.045 6.073 6.129 6.721 11.676 12.718 13.492 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332266 0.000000 + 2 C -0.116586 0.000000 + 3 N -0.423607 0.000000 + 4 H 0.104799 0.000000 + 5 H 0.099455 0.000000 + 6 H 0.101513 0.000000 + 7 H 0.112208 0.000000 + 8 H 0.112295 0.000000 + 9 H 0.170592 0.000000 + 10 H 0.171598 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9840 Y -0.8190 Z 0.1185 + Tot 1.2857 + Quadrupole Moments (Debye-Ang) + XX -24.3263 XY 2.2856 YY -20.1194 + XZ -0.0186 YZ 0.0336 ZZ -19.2583 + Octopole Moments (Debye-Ang^2) + XXX 4.1246 XXY -3.3559 XYY -2.3722 + YYY -1.6745 XXZ -0.6021 XYZ 0.2165 + YYZ -0.0937 XZZ -2.2600 YZZ -0.4068 + ZZZ 1.2389 + Hexadecapole Moments (Debye-Ang^3) + XXXX -196.9973 XXXY 11.3423 XXYY -39.4727 + XYYY 5.8062 YYYY -58.5014 XXXZ 8.6313 + XXYZ 0.8622 XYYZ 3.1311 YYYZ 4.3100 + XXZZ -33.9903 XYZZ 3.1201 YYZZ -17.0112 + XZZZ 5.6320 YZZZ 1.5156 ZZZZ -40.2660 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0025058 0.0009448 -0.0003490 0.0018212 0.0000432 0.0000064 + 2 -0.0037102 0.0018993 -0.0009170 0.0026629 -0.0000362 -0.0000015 + 3 0.0012374 0.0033148 -0.0028228 -0.0017527 0.0000746 0.0000893 + 7 8 9 10 + 1 0.0000510 0.0000269 0.0000450 -0.0000837 + 2 0.0000037 0.0000328 -0.0000524 0.0001187 + 3 -0.0000555 -0.0000816 0.0000127 -0.0000163 + Max gradient component = 3.710E-03 + RMS gradient = 1.409E-03 + Gradient time: CPU 5.74 s wall 6.55 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2346936929 -0.2874575520 -0.0520287941 + 2 C -0.0532867479 0.5441322876 -0.1641476262 + 3 N -1.2890136965 -0.1292349601 0.2301572927 + 4 H 1.7915688336 -0.0501586830 0.8545078111 + 5 H 1.9099182721 -0.0902354352 -0.8846822317 + 6 H 1.0090767242 -1.3533432989 -0.0552289315 + 7 H -0.1880012925 0.8687433630 -1.1961778857 + 8 H 0.0337705833 1.4555475776 0.4263450165 + 9 H -1.4297178879 -0.9518882652 -0.3443756188 + 10 H -1.2150116280 -0.4577075010 1.1859887082 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148791716 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -100.000 -100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013935 0.035059 0.072013 0.074148 0.077528 0.082964 + 0.114649 0.137467 0.157982 0.159995 0.160214 0.160610 + 0.189758 0.222709 0.284581 0.346936 0.348647 0.348830 + 0.349100 0.353432 0.368570 0.454521 0.457301 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003203 + + Maximum Tolerance Cnvgd? + Gradient 0.000074 0.000300 YES + Displacement 0.002449 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002966 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2347271953 -0.2873639499 -0.0519888975 + 2 C -0.0532385947 0.5442473687 -0.1642109660 + 3 N -1.2889238019 -0.1291681716 0.2303347661 + 4 H 1.7916893333 -0.0499400136 0.8544605566 + 5 H 1.9099336517 -0.0906291527 -0.8847839389 + 6 H 1.0088118473 -1.3531734246 -0.0546909910 + 7 H -0.1879169632 0.8686320130 -1.1962987026 + 8 H 0.0333823775 1.4555615885 0.4264211823 + 9 H -1.4301345320 -0.9513497520 -0.3447371296 + 10 H -1.2143336601 -0.4584189730 1.1858518612 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7411658732 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537214 + N ( 3) 2.544317 1.461531 + H ( 4) 1.090059 2.189637 3.144199 + H ( 5) 1.090026 2.185484 3.387870 1.743734 + H ( 6) 1.089493 2.177189 2.618973 1.771404 1.759288 + H ( 7) 2.160946 1.090215 2.059880 2.994700 2.327703 2.769810 + H ( 8) 2.170229 1.089423 2.073237 2.354017 2.762501 3.011963 + H ( 9) 2.761895 2.040893 1.013228 3.553979 3.491210 2.488785 + H ( 10) 2.749438 2.043563 1.013402 3.051696 3.766145 2.698501 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739735 + H ( 9) 2.362328 2.920580 + H ( 10) 2.913630 2.407665 1.622422 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.52E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0695087144 3.47E-02 + 2 -134.9326980033 1.34E-02 + 3 -135.0975311988 3.96E-03 + 4 -135.1193045985 2.85E-03 + 5 -135.1484775485 2.87E-04 + 6 -135.1487768761 5.83E-05 + 7 -135.1487916199 8.45E-06 + 8 -135.1487919598 3.02E-06 + 9 -135.1487919949 8.86E-07 + 10 -135.1487919989 1.09E-07 + 11 -135.1487919990 2.60E-08 + 12 -135.1487919989 5.36E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.21 s wall 25.94 s + SCF energy in the final basis set = -135.1487919989 + Total energy in the final basis set = -135.1487919989 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.328 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.649 0.780 0.788 0.862 0.888 + 0.918 0.932 0.980 1.008 1.017 1.036 1.091 1.099 + 1.106 1.141 1.161 1.201 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.458 1.513 + 1.555 1.570 1.595 1.626 1.688 1.730 1.814 1.850 + 2.208 2.240 2.298 2.375 2.395 2.479 2.495 2.538 + 2.593 2.639 2.674 2.684 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.979 3.007 3.019 3.040 3.048 + 3.093 3.115 3.153 3.193 3.232 3.253 3.301 3.309 + 3.332 3.348 3.365 3.392 3.429 3.433 3.467 3.487 + 3.503 3.542 3.571 3.578 3.642 3.648 3.660 3.702 + 3.733 3.757 3.799 3.852 3.864 3.882 3.898 3.933 + 3.940 3.974 3.994 4.029 4.059 4.078 4.096 4.128 + 4.136 4.157 4.203 4.252 4.285 4.301 4.327 4.349 + 4.414 4.443 4.465 4.632 4.706 4.723 4.800 4.821 + 4.834 4.909 4.931 4.937 4.946 5.038 5.074 5.083 + 5.142 5.225 5.278 5.294 5.334 5.373 5.383 5.417 + 5.512 5.558 5.669 5.743 5.745 5.790 5.826 5.868 + 6.045 6.073 6.129 6.721 11.676 12.717 13.492 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.328 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.649 0.780 0.788 0.862 0.888 + 0.918 0.932 0.980 1.008 1.017 1.036 1.091 1.099 + 1.106 1.141 1.161 1.201 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.458 1.513 + 1.555 1.570 1.595 1.626 1.688 1.730 1.814 1.850 + 2.208 2.240 2.298 2.375 2.395 2.479 2.495 2.538 + 2.593 2.639 2.674 2.684 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.979 3.007 3.019 3.040 3.048 + 3.093 3.115 3.153 3.193 3.232 3.253 3.301 3.309 + 3.332 3.348 3.365 3.392 3.429 3.433 3.467 3.487 + 3.503 3.542 3.571 3.578 3.642 3.648 3.660 3.702 + 3.733 3.757 3.799 3.852 3.864 3.882 3.898 3.933 + 3.940 3.974 3.994 4.029 4.059 4.078 4.096 4.128 + 4.136 4.157 4.203 4.252 4.285 4.301 4.327 4.349 + 4.414 4.443 4.465 4.632 4.706 4.723 4.800 4.821 + 4.834 4.909 4.931 4.937 4.946 5.038 5.074 5.083 + 5.142 5.225 5.278 5.294 5.334 5.373 5.383 5.417 + 5.512 5.558 5.669 5.743 5.745 5.790 5.826 5.868 + 6.045 6.073 6.129 6.721 11.676 12.717 13.492 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332286 0.000000 + 2 C -0.116575 0.000000 + 3 N -0.423613 0.000000 + 4 H 0.104819 0.000000 + 5 H 0.099448 0.000000 + 6 H 0.101517 0.000000 + 7 H 0.112216 0.000000 + 8 H 0.112305 0.000000 + 9 H 0.170579 0.000000 + 10 H 0.171589 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9841 Y -0.8194 Z 0.1171 + Tot 1.2859 + Quadrupole Moments (Debye-Ang) + XX -24.3261 XY 2.2857 YY -20.1207 + XZ -0.0151 YZ 0.0323 ZZ -19.2578 + Octopole Moments (Debye-Ang^2) + XXX 4.1219 XXY -3.3586 XYY -2.3731 + YYY -1.6766 XXZ -0.6111 XYZ 0.2172 + YYZ -0.0924 XZZ -2.2583 YZZ -0.4095 + ZZZ 1.2336 + Hexadecapole Moments (Debye-Ang^3) + XXXX -196.9818 XXXY 11.3438 XXYY -39.4730 + XYYY 5.8039 YYYY -58.5047 XXXZ 8.6450 + XXYZ 0.8634 XYYZ 3.1302 YYYZ 4.3104 + XXZZ -33.9929 XYZZ 3.1214 YYZZ -17.0096 + XZZZ 5.6353 YZZZ 1.5164 ZZZZ -40.2696 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0024978 0.0009812 -0.0003572 0.0018171 0.0000525 -0.0000036 + 2 -0.0037061 0.0019389 -0.0009028 0.0026480 -0.0000393 0.0000124 + 3 0.0012237 0.0032647 -0.0027847 -0.0017477 0.0000664 0.0001007 + 7 8 9 10 + 1 0.0000682 -0.0000268 0.0000485 -0.0000821 + 2 -0.0000178 -0.0000017 -0.0000446 0.0001130 + 3 -0.0000609 -0.0000615 0.0000123 -0.0000131 + Max gradient component = 3.706E-03 + RMS gradient = 1.402E-03 + Gradient time: CPU 5.98 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2347271953 -0.2873639499 -0.0519888975 + 2 C -0.0532385947 0.5442473687 -0.1642109660 + 3 N -1.2889238019 -0.1291681716 0.2303347661 + 4 H 1.7916893333 -0.0499400136 0.8544605566 + 5 H 1.9099336517 -0.0906291527 -0.8847839389 + 6 H 1.0088118473 -1.3531734246 -0.0546909910 + 7 H -0.1879169632 0.8686320130 -1.1962987026 + 8 H 0.0333823775 1.4555615885 0.4264211823 + 9 H -1.4301345320 -0.9513497520 -0.3447371296 + 10 H -1.2143336601 -0.4584189730 1.1858518612 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148791999 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -100.000 -100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.007276 0.015561 0.072050 0.074134 0.082763 0.084145 + 0.117608 0.154066 0.159557 0.159990 0.160209 0.164510 + 0.204670 0.224785 0.284536 0.348389 0.348601 0.348987 + 0.350287 0.358255 0.367655 0.454455 0.458620 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.011422 + + Maximum Tolerance Cnvgd? + Gradient 0.000056 0.000300 YES + Displacement 0.008281 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537214 + N ( 3) 2.544317 1.461531 + H ( 4) 1.090059 2.189637 3.144199 + H ( 5) 1.090026 2.185484 3.387870 1.743734 + H ( 6) 1.089493 2.177189 2.618973 1.771404 1.759288 + H ( 7) 2.160946 1.090215 2.059880 2.994700 2.327703 2.769810 + H ( 8) 2.170229 1.089423 2.073237 2.354017 2.762501 3.011963 + H ( 9) 2.761895 2.040893 1.013228 3.553979 3.491210 2.488785 + H ( 10) 2.749438 2.043563 1.013402 3.051696 3.766145 2.698501 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739735 + H ( 9) 2.362328 2.920580 + H ( 10) 2.913630 2.407665 1.622422 + + Final energy is -135.148791998854 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2347271953 -0.2873639499 -0.0519888975 + 2 C -0.0532385947 0.5442473687 -0.1642109660 + 3 N -1.2889238019 -0.1291681716 0.2303347661 + 4 H 1.7916893333 -0.0499400136 0.8544605566 + 5 H 1.9099336517 -0.0906291527 -0.8847839389 + 6 H 1.0088118473 -1.3531734246 -0.0546909910 + 7 H -0.1879169632 0.8686320130 -1.1962987026 + 8 H 0.0333823775 1.4555615885 0.4264211823 + 9 H -1.4301345320 -0.9513497520 -0.3447371296 + 10 H -1.2143336601 -0.4584189730 1.1858518612 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089423 +H 1 1.090215 2 105.912587 +N 1 1.461531 2 107.836363 3 113.989005 0 +H 4 1.013228 1 109.785400 2 -176.317103 0 +H 4 1.013402 1 109.999002 2 66.965840 0 +C 1 1.537214 2 110.263792 3 -118.360180 0 +H 7 1.089493 1 110.812346 2 -144.410703 0 +H 7 1.090026 1 111.443689 2 95.742128 0 +H 7 1.090059 1 111.775831 2 -22.961594 0 +$end + +PES scan, value: -100.0000 energy: -135.1487919989 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537214 + N ( 3) 2.544317 1.461531 + H ( 4) 1.090059 2.189637 3.144199 + H ( 5) 1.090026 2.185484 3.387870 1.743734 + H ( 6) 1.089493 2.177189 2.618973 1.771404 1.759288 + H ( 7) 2.160946 1.090215 2.059880 2.994700 2.327703 2.769810 + H ( 8) 2.170229 1.089423 2.073237 2.354017 2.762501 3.011963 + H ( 9) 2.761895 2.040893 1.013228 3.553979 3.491210 2.488785 + H ( 10) 2.749438 2.043563 1.013402 3.051696 3.766145 2.698501 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739735 + H ( 9) 2.362328 2.920580 + H ( 10) 2.913630 2.407665 1.622422 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0695087129 3.47E-02 + 2 -134.9326980019 1.34E-02 + 3 -135.0975311974 3.96E-03 + 4 -135.1193045971 2.85E-03 + 5 -135.1484775470 2.87E-04 + 6 -135.1487768746 5.83E-05 + 7 -135.1487916185 8.45E-06 + 8 -135.1487919583 3.02E-06 + 9 -135.1487919934 8.86E-07 + 10 -135.1487919975 1.09E-07 + 11 -135.1487919975 2.60E-08 + 12 -135.1487919974 5.36E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.84 s wall 25.19 s + SCF energy in the final basis set = -135.1487919974 + Total energy in the final basis set = -135.1487919974 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.328 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.649 0.780 0.788 0.862 0.888 + 0.918 0.932 0.980 1.008 1.017 1.036 1.091 1.099 + 1.106 1.141 1.161 1.201 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.458 1.513 + 1.555 1.570 1.595 1.626 1.688 1.730 1.814 1.850 + 2.208 2.240 2.298 2.375 2.395 2.479 2.495 2.538 + 2.593 2.639 2.674 2.684 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.979 3.007 3.019 3.040 3.048 + 3.093 3.115 3.153 3.193 3.232 3.253 3.301 3.309 + 3.332 3.348 3.365 3.392 3.429 3.433 3.467 3.487 + 3.503 3.542 3.571 3.578 3.642 3.648 3.660 3.702 + 3.733 3.757 3.799 3.852 3.864 3.882 3.898 3.933 + 3.940 3.974 3.994 4.029 4.059 4.078 4.096 4.128 + 4.136 4.157 4.203 4.252 4.285 4.301 4.327 4.349 + 4.414 4.443 4.465 4.632 4.706 4.723 4.800 4.821 + 4.834 4.909 4.931 4.937 4.946 5.038 5.074 5.083 + 5.142 5.225 5.278 5.294 5.334 5.373 5.383 5.417 + 5.512 5.558 5.669 5.743 5.745 5.790 5.826 5.868 + 6.045 6.073 6.129 6.721 11.676 12.717 13.492 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.328 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.649 0.780 0.788 0.862 0.888 + 0.918 0.932 0.980 1.008 1.017 1.036 1.091 1.099 + 1.106 1.141 1.161 1.201 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.458 1.513 + 1.555 1.570 1.595 1.626 1.688 1.730 1.814 1.850 + 2.208 2.240 2.298 2.375 2.395 2.479 2.495 2.538 + 2.593 2.639 2.674 2.684 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.979 3.007 3.019 3.040 3.048 + 3.093 3.115 3.153 3.193 3.232 3.253 3.301 3.309 + 3.332 3.348 3.365 3.392 3.429 3.433 3.467 3.487 + 3.503 3.542 3.571 3.578 3.642 3.648 3.660 3.702 + 3.733 3.757 3.799 3.852 3.864 3.882 3.898 3.933 + 3.940 3.974 3.994 4.029 4.059 4.078 4.096 4.128 + 4.136 4.157 4.203 4.252 4.285 4.301 4.327 4.349 + 4.414 4.443 4.465 4.632 4.706 4.723 4.800 4.821 + 4.834 4.909 4.931 4.937 4.946 5.038 5.074 5.083 + 5.142 5.225 5.278 5.294 5.334 5.373 5.383 5.417 + 5.512 5.558 5.669 5.743 5.745 5.790 5.826 5.868 + 6.045 6.073 6.129 6.721 11.676 12.717 13.492 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332286 0.000000 + 2 C -0.116575 0.000000 + 3 N -0.423613 0.000000 + 4 H 0.104819 0.000000 + 5 H 0.099448 0.000000 + 6 H 0.101517 0.000000 + 7 H 0.112216 0.000000 + 8 H 0.112305 0.000000 + 9 H 0.170579 0.000000 + 10 H 0.171589 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9841 Y -0.8194 Z 0.1171 + Tot 1.2859 + Quadrupole Moments (Debye-Ang) + XX -24.3261 XY 2.2857 YY -20.1207 + XZ -0.0151 YZ 0.0323 ZZ -19.2578 + Octopole Moments (Debye-Ang^2) + XXX 4.1219 XXY -3.3586 XYY -2.3731 + YYY -1.6766 XXZ -0.6111 XYZ 0.2172 + YYZ -0.0924 XZZ -2.2583 YZZ -0.4095 + ZZZ 1.2336 + Hexadecapole Moments (Debye-Ang^3) + XXXX -196.9818 XXXY 11.3438 XXYY -39.4730 + XYYY 5.8039 YYYY -58.5047 XXXZ 8.6450 + XXYZ 0.8634 XYYZ 3.1302 YYYZ 4.3104 + XXZZ -33.9929 XYZZ 3.1214 YYZZ -17.0096 + XZZZ 5.6353 YZZZ 1.5164 ZZZZ -40.2696 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0024978 0.0009812 -0.0003572 0.0018171 0.0000525 -0.0000036 + 2 -0.0037061 0.0019389 -0.0009028 0.0026480 -0.0000393 0.0000124 + 3 0.0012237 0.0032647 -0.0027847 -0.0017477 0.0000664 0.0001007 + 7 8 9 10 + 1 0.0000682 -0.0000268 0.0000485 -0.0000821 + 2 -0.0000178 -0.0000017 -0.0000446 0.0001130 + 3 -0.0000609 -0.0000615 0.0000123 -0.0000131 + Max gradient component = 3.706E-03 + RMS gradient = 1.402E-03 + Gradient time: CPU 6.02 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2347271953 -0.2873639499 -0.0519888975 + 2 C -0.0532385947 0.5442473687 -0.1642109660 + 3 N -1.2889238019 -0.1291681716 0.2303347661 + 4 H 1.7916893333 -0.0499400136 0.8544605566 + 5 H 1.9099336517 -0.0906291527 -0.8847839389 + 6 H 1.0088118473 -1.3531734246 -0.0546909910 + 7 H -0.1879169632 0.8686320130 -1.1962987026 + 8 H 0.0333823775 1.4555615885 0.4264211823 + 9 H -1.4301345320 -0.9513497520 -0.3447371296 + 10 H -1.2143336601 -0.4584189730 1.1858518612 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148791997 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -100.000 -90.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053832 0.072071 0.075189 0.081068 + 0.082712 0.115310 0.136563 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220106 0.287671 0.347878 0.348059 + 0.348097 0.348713 0.348794 0.367733 0.454077 0.454363 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01448656 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01554177 + Step Taken. Stepsize is 0.171959 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171952 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.291785 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2420206458 -0.2701446067 -0.0696583525 + 2 C -0.0579092269 0.5399460227 -0.1999473482 + 3 N -1.2773308887 -0.1285375222 0.2498081158 + 4 H 1.7229281579 -0.1073331126 0.8949346193 + 5 H 1.9534233932 -0.0759780180 -0.8723412558 + 6 H 0.9996237537 -1.3321220525 -0.0918112330 + 7 H -0.1760195212 0.8852506236 -1.2272513756 + 8 H 0.0021008778 1.4386075397 0.4129788914 + 9 H -1.4361675425 -0.9616971048 -0.3044954185 + 10 H -1.1686727960 -0.4395942363 1.2081410976 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7849119709 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537218 + N ( 3) 2.543471 1.461554 + H ( 4) 1.090055 2.188405 3.068907 + H ( 5) 1.089997 2.208378 3.420490 1.782519 + H ( 6) 1.089515 2.152837 2.598046 1.731169 1.759789 + H ( 7) 2.164670 1.090201 2.102940 3.015775 2.363144 2.754651 + H ( 8) 2.165681 1.089437 2.029659 2.362935 2.784542 2.987776 + H ( 9) 2.775984 2.040945 1.013231 3.485464 3.549123 2.472959 + H ( 10) 2.733666 2.043528 1.013393 2.927431 3.769364 2.681043 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740197 + H ( 9) 2.418815 2.888745 + H ( 10) 2.944777 2.351730 1.622410 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000010 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 7.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0697327809 3.47E-02 + 2 -134.9320717691 1.34E-02 + 3 -135.0971381071 3.97E-03 + 4 -135.1190903648 2.86E-03 + 5 -135.1483175441 2.91E-04 + 6 -135.1486259113 5.80E-05 + 7 -135.1486405709 8.49E-06 + 8 -135.1486409141 3.11E-06 + 9 -135.1486409516 8.85E-07 + 10 -135.1486409556 1.13E-07 + 11 -135.1486409556 2.87E-08 + 12 -135.1486409555 6.54E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.48 s + SCF energy in the final basis set = -135.1486409555 + Total energy in the final basis set = -135.1486409555 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.504 + -0.479 -0.474 -0.420 -0.396 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.141 0.158 0.186 0.227 + 0.257 0.297 0.323 0.336 0.364 0.381 0.415 0.451 + 0.467 0.482 0.507 0.514 0.521 0.531 0.538 0.586 + 0.601 0.606 0.614 0.654 0.779 0.789 0.853 0.892 + 0.909 0.927 0.984 1.006 1.017 1.040 1.091 1.095 + 1.108 1.146 1.165 1.224 1.230 1.242 1.269 1.281 + 1.315 1.333 1.340 1.369 1.383 1.418 1.456 1.495 + 1.560 1.562 1.597 1.629 1.688 1.733 1.828 1.854 + 2.214 2.244 2.303 2.369 2.393 2.476 2.499 2.541 + 2.600 2.649 2.667 2.673 2.803 2.842 2.846 2.851 + 2.883 2.938 2.948 2.986 3.007 3.014 3.031 3.047 + 3.091 3.118 3.152 3.199 3.238 3.247 3.302 3.316 + 3.328 3.349 3.351 3.401 3.429 3.436 3.467 3.480 + 3.502 3.538 3.562 3.567 3.646 3.656 3.668 3.702 + 3.735 3.764 3.797 3.837 3.855 3.886 3.907 3.928 + 3.953 3.974 3.995 4.034 4.061 4.084 4.121 4.135 + 4.138 4.152 4.213 4.241 4.284 4.302 4.327 4.345 + 4.409 4.444 4.463 4.653 4.701 4.729 4.762 4.827 + 4.857 4.901 4.926 4.934 4.950 5.043 5.068 5.119 + 5.139 5.190 5.274 5.304 5.344 5.369 5.404 5.412 + 5.516 5.556 5.669 5.723 5.759 5.812 5.821 5.870 + 6.036 6.075 6.134 6.724 11.716 12.714 13.479 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.504 + -0.479 -0.474 -0.420 -0.396 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.141 0.158 0.186 0.227 + 0.257 0.297 0.323 0.336 0.364 0.381 0.415 0.451 + 0.467 0.482 0.507 0.514 0.521 0.531 0.538 0.586 + 0.601 0.606 0.614 0.654 0.779 0.789 0.853 0.892 + 0.909 0.927 0.984 1.006 1.017 1.040 1.091 1.095 + 1.108 1.146 1.165 1.224 1.230 1.242 1.269 1.281 + 1.315 1.333 1.340 1.369 1.383 1.418 1.456 1.495 + 1.560 1.562 1.597 1.629 1.688 1.733 1.828 1.854 + 2.214 2.244 2.303 2.369 2.393 2.476 2.499 2.541 + 2.600 2.649 2.667 2.673 2.803 2.842 2.846 2.851 + 2.883 2.938 2.948 2.986 3.007 3.014 3.031 3.047 + 3.091 3.118 3.152 3.199 3.238 3.247 3.302 3.316 + 3.328 3.349 3.351 3.401 3.429 3.436 3.467 3.480 + 3.502 3.538 3.562 3.567 3.646 3.656 3.668 3.702 + 3.735 3.764 3.797 3.837 3.855 3.886 3.907 3.928 + 3.953 3.974 3.995 4.034 4.061 4.084 4.121 4.135 + 4.138 4.152 4.213 4.241 4.284 4.302 4.327 4.345 + 4.409 4.444 4.463 4.653 4.701 4.729 4.762 4.827 + 4.857 4.901 4.926 4.934 4.950 5.043 5.068 5.119 + 5.139 5.190 5.274 5.304 5.344 5.369 5.404 5.412 + 5.516 5.556 5.669 5.723 5.759 5.812 5.821 5.870 + 6.036 6.075 6.134 6.724 11.716 12.714 13.479 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332643 0.000000 + 2 C -0.116475 0.000000 + 3 N -0.423082 0.000000 + 4 H 0.107417 0.000000 + 5 H 0.100268 0.000000 + 6 H 0.097880 0.000000 + 7 H 0.113431 0.000000 + 8 H 0.110757 0.000000 + 9 H 0.168883 0.000000 + 10 H 0.173563 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9718 Y -0.8289 Z 0.1194 + Tot 1.2828 + Quadrupole Moments (Debye-Ang) + XX -24.3682 XY 2.1796 YY -20.2532 + XZ -0.0230 YZ -0.1057 ZZ -19.1124 + Octopole Moments (Debye-Ang^2) + XXX 3.7761 XXY -3.5143 XYY -2.5842 + YYY -1.8293 XXZ -0.8143 XYZ 0.1216 + YYZ -0.0031 XZZ -2.0783 YZZ -0.4192 + ZZZ 1.8427 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.6576 XXXY 10.8817 XXYY -39.2624 + XYYY 5.8754 YYYY -58.4663 XXXZ 9.2224 + XXYZ 0.8133 XYYZ 3.3779 YYYZ 4.6317 + XXZZ -34.0006 XYZZ 2.9255 YYZZ -17.0662 + XZZZ 6.5317 YZZZ 1.7649 ZZZZ -41.1030 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0038070 -0.0024986 0.0000485 -0.0012287 -0.0001501 -0.0003669 + 2 0.0047279 -0.0045920 0.0020209 -0.0023032 -0.0022173 0.0018339 + 3 -0.0023203 -0.0072300 0.0050038 0.0012168 -0.0026916 0.0038370 + 7 8 9 10 + 1 0.0041841 -0.0039196 0.0008380 -0.0007136 + 2 0.0028637 -0.0026548 0.0007992 -0.0004783 + 3 -0.0004539 0.0026976 -0.0003211 0.0002617 + Max gradient component = 7.230E-03 + RMS gradient = 2.872E-03 + Gradient time: CPU 6.05 s wall 6.31 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2420206458 -0.2701446067 -0.0696583525 + 2 C -0.0579092269 0.5399460227 -0.1999473482 + 3 N -1.2773308887 -0.1285375222 0.2498081158 + 4 H 1.7229281579 -0.1073331126 0.8949346193 + 5 H 1.9534233932 -0.0759780180 -0.8723412558 + 6 H 0.9996237537 -1.3321220525 -0.0918112330 + 7 H -0.1760195212 0.8852506236 -1.2272513756 + 8 H 0.0021008778 1.4386075397 0.4129788914 + 9 H -1.4361675425 -0.9616971048 -0.3044954185 + 10 H -1.1686727960 -0.4395942363 1.2081410976 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148640956 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -90.148 -90.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.955988 0.045013 0.064930 0.072071 0.075516 0.081069 + 0.082733 0.115317 0.146407 0.160000 0.164744 0.221277 + 0.287848 0.347914 0.348059 0.348318 0.348779 0.351148 + 0.367783 0.454106 0.454538 1.049108 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00005289 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00075629 + Step Taken. Stepsize is 0.090072 + + Maximum Tolerance Cnvgd? + Gradient 0.008045 0.000300 NO + Displacement 0.066095 0.001200 NO + Energy change 0.000151 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.075964 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2392594319 -0.2723228008 -0.0661682615 + 2 C -0.0571443822 0.5413783587 -0.1984347162 + 3 N -1.2763495158 -0.1291156522 0.2478295784 + 4 H 1.7152778529 -0.1139052184 0.9013917525 + 5 H 1.9546137402 -0.0637113262 -0.8593105434 + 6 H 1.0029775160 -1.3371750580 -0.1072610245 + 7 H -0.1913292245 0.8767188744 -1.2260446505 + 8 H 0.0187576472 1.4476381266 0.4031554276 + 9 H -1.4387921790 -0.9654897520 -0.3015872047 + 10 H -1.1632740335 -0.4356180194 1.2067873829 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8116695123 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.536316 + N ( 3) 2.539171 1.461224 + H ( 4) 1.089891 2.186434 3.062223 + H ( 5) 1.088267 2.202285 3.416015 1.777603 + H ( 6) 1.091526 2.158966 2.604002 1.738143 1.758664 + H ( 7) 2.170759 1.089239 2.088367 3.023652 2.371492 2.753066 + H ( 8) 2.160591 1.090403 2.046358 2.358991 2.761437 2.997399 + H ( 9) 2.776304 2.047008 1.013789 3.481453 3.555202 2.477529 + H ( 10) 2.723830 2.037816 1.013079 2.912529 3.758763 2.689270 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739074 + H ( 9) 2.409257 2.905908 + H ( 10) 2.930115 2.364250 1.622303 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000011 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 7.71E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0706797382 3.47E-02 + 2 -134.9328515410 1.34E-02 + 3 -135.0977546313 3.97E-03 + 4 -135.1196491223 2.86E-03 + 5 -135.1488957115 2.89E-04 + 6 -135.1492006272 5.81E-05 + 7 -135.1492153169 8.45E-06 + 8 -135.1492156576 3.07E-06 + 9 -135.1492156941 8.85E-07 + 10 -135.1492156981 1.12E-07 + 11 -135.1492156981 2.80E-08 + 12 -135.1492156980 6.33E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 26.29 s + SCF energy in the final basis set = -135.1492156980 + Total energy in the final basis set = -135.1492156980 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.504 + -0.479 -0.474 -0.420 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.116 0.141 0.159 0.186 0.226 + 0.257 0.296 0.323 0.337 0.364 0.379 0.416 0.451 + 0.467 0.483 0.507 0.514 0.521 0.531 0.539 0.587 + 0.601 0.608 0.614 0.654 0.776 0.788 0.850 0.895 + 0.907 0.925 0.985 1.007 1.018 1.040 1.092 1.096 + 1.108 1.147 1.169 1.225 1.231 1.245 1.265 1.280 + 1.314 1.333 1.338 1.370 1.383 1.417 1.458 1.496 + 1.561 1.564 1.597 1.629 1.688 1.734 1.827 1.855 + 2.214 2.245 2.307 2.366 2.393 2.473 2.498 2.539 + 2.599 2.648 2.669 2.677 2.803 2.843 2.847 2.851 + 2.879 2.936 2.947 2.986 3.009 3.015 3.028 3.048 + 3.094 3.118 3.152 3.199 3.236 3.250 3.299 3.316 + 3.329 3.350 3.352 3.399 3.428 3.436 3.466 3.481 + 3.501 3.540 3.561 3.573 3.648 3.654 3.670 3.704 + 3.735 3.762 3.799 3.836 3.856 3.886 3.906 3.928 + 3.953 3.974 3.998 4.036 4.061 4.083 4.118 4.129 + 4.137 4.154 4.212 4.242 4.285 4.301 4.327 4.347 + 4.410 4.444 4.467 4.654 4.701 4.727 4.767 4.825 + 4.857 4.904 4.923 4.933 4.944 5.042 5.074 5.117 + 5.138 5.196 5.276 5.300 5.339 5.369 5.398 5.413 + 5.513 5.555 5.670 5.732 5.757 5.813 5.817 5.869 + 6.038 6.074 6.131 6.724 11.739 12.715 13.469 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.504 + -0.479 -0.474 -0.420 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.116 0.141 0.159 0.186 0.226 + 0.257 0.296 0.323 0.337 0.364 0.379 0.416 0.451 + 0.467 0.483 0.507 0.514 0.521 0.531 0.539 0.587 + 0.601 0.608 0.614 0.654 0.776 0.788 0.850 0.895 + 0.907 0.925 0.985 1.007 1.018 1.040 1.092 1.096 + 1.108 1.147 1.169 1.225 1.231 1.245 1.265 1.280 + 1.314 1.333 1.338 1.370 1.383 1.417 1.458 1.496 + 1.561 1.564 1.597 1.629 1.688 1.734 1.827 1.855 + 2.214 2.245 2.307 2.366 2.393 2.473 2.498 2.539 + 2.599 2.648 2.669 2.677 2.803 2.843 2.847 2.851 + 2.879 2.936 2.947 2.986 3.009 3.015 3.028 3.048 + 3.094 3.118 3.152 3.199 3.236 3.250 3.299 3.316 + 3.329 3.350 3.352 3.399 3.428 3.436 3.466 3.481 + 3.501 3.540 3.561 3.573 3.648 3.654 3.670 3.704 + 3.735 3.762 3.799 3.836 3.856 3.886 3.906 3.928 + 3.953 3.974 3.998 4.036 4.061 4.083 4.118 4.129 + 4.137 4.154 4.212 4.242 4.285 4.301 4.327 4.347 + 4.410 4.444 4.467 4.654 4.701 4.727 4.767 4.825 + 4.857 4.904 4.923 4.933 4.944 5.042 5.074 5.117 + 5.138 5.196 5.276 5.300 5.339 5.369 5.398 5.413 + 5.513 5.555 5.670 5.732 5.757 5.813 5.817 5.869 + 6.038 6.074 6.131 6.724 11.739 12.715 13.469 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332318 0.000000 + 2 C -0.116802 0.000000 + 3 N -0.423136 0.000000 + 4 H 0.107211 0.000000 + 5 H 0.100643 0.000000 + 6 H 0.097723 0.000000 + 7 H 0.113614 0.000000 + 8 H 0.110612 0.000000 + 9 H 0.170097 0.000000 + 10 H 0.172355 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9776 Y -0.8228 Z 0.1173 + Tot 1.2831 + Quadrupole Moments (Debye-Ang) + XX -24.3589 XY 2.2015 YY -20.2141 + XZ 0.0220 YZ -0.0810 ZZ -19.1533 + Octopole Moments (Debye-Ang^2) + XXX 3.7896 XXY -3.5038 XYY -2.5612 + YYY -1.8059 XXZ -0.8554 XYZ 0.1307 + YYZ -0.0367 XZZ -2.0828 YZZ -0.4158 + ZZZ 1.8101 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.2198 XXXY 10.9544 XXYY -39.1528 + XYYY 5.9108 YYYY -58.4936 XXXZ 9.1149 + XXYZ 0.8170 XYYZ 3.3349 YYYZ 4.6994 + XXZZ -34.0091 XYZZ 2.8879 YYZZ -17.1271 + XZZZ 6.4621 YZZZ 1.7911 ZZZZ -41.0355 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0036749 -0.0016626 0.0000763 -0.0008548 -0.0010961 -0.0003366 + 2 0.0049627 -0.0027333 0.0005644 -0.0016577 -0.0021451 0.0002034 + 3 -0.0014743 -0.0049812 0.0017543 0.0008484 -0.0016583 0.0032211 + 7 8 9 10 + 1 0.0020093 -0.0017472 -0.0002019 0.0001387 + 2 0.0023036 -0.0014811 -0.0000971 0.0000802 + 3 0.0004398 0.0021269 -0.0000935 -0.0001832 + Max gradient component = 4.981E-03 + RMS gradient = 2.012E-03 + Gradient time: CPU 5.93 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2392594319 -0.2723228008 -0.0661682615 + 2 C -0.0571443822 0.5413783587 -0.1984347162 + 3 N -1.2763495158 -0.1291156522 0.2478295784 + 4 H 1.7152778529 -0.1139052184 0.9013917525 + 5 H 1.9546137402 -0.0637113262 -0.8593105434 + 6 H 1.0029775160 -1.3371750580 -0.1072610245 + 7 H -0.1913292245 0.8767188744 -1.2260446505 + 8 H 0.0187576472 1.4476381266 0.4031554276 + 9 H -1.4387921790 -0.9654897520 -0.3015872047 + 10 H -1.1632740335 -0.4356180194 1.2067873829 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149215698 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -90.000 -90.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.941108 0.020274 0.045016 0.072075 0.075000 0.081069 + 0.082783 0.115342 0.144695 0.159709 0.160000 0.194882 + 0.231250 0.287355 0.347920 0.348048 0.348375 0.348779 + 0.365837 0.367739 0.454160 0.457913 1.071265 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000001 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00119690 + Step Taken. Stepsize is 0.235094 + + Maximum Tolerance Cnvgd? + Gradient 0.003796 0.000300 NO + Displacement 0.172943 0.001200 NO + Energy change -0.000575 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.187892 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2327377294 -0.2824907644 -0.0611945593 + 2 C -0.0550027521 0.5407016203 -0.1896834034 + 3 N -1.2779979204 -0.1249332436 0.2510578491 + 4 H 1.7035775866 -0.1298003456 0.9093841896 + 5 H 1.9596990746 -0.0267224674 -0.8286023130 + 6 H 1.0152836113 -1.3489136627 -0.1588741617 + 7 H -0.2114580070 0.8432480468 -1.2240646359 + 8 H 0.0461839908 1.4664058611 0.3789796073 + 9 H -1.4309067806 -0.9672184216 -0.2915061250 + 10 H -1.1781196794 -0.4218790901 1.2148612929 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8503868896 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.533764 + N ( 3) 2.534979 1.460493 + H ( 4) 1.089508 2.179479 3.053393 + H ( 5) 1.087568 2.188427 3.414380 1.759778 + H ( 6) 1.092742 2.171890 2.631599 1.761012 1.757454 + H ( 7) 2.169160 1.089017 2.061764 3.027505 2.372164 2.728571 + H ( 8) 2.158773 1.091121 2.074170 2.361389 2.710946 3.025635 + H ( 9) 2.759873 2.043845 1.013509 3.459537 3.559384 2.479341 + H ( 10) 2.731297 2.039779 1.013444 2.912526 3.765342 2.749102 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739096 + H ( 9) 2.373712 2.924701 + H ( 10) 2.912618 2.400674 1.621863 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000012 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 7.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0740718784 3.47E-02 + 2 -134.9338157574 1.34E-02 + 3 -135.0984742904 3.97E-03 + 4 -135.1203308868 2.86E-03 + 5 -135.1496380095 2.87E-04 + 6 -135.1499380889 5.83E-05 + 7 -135.1499528419 8.42E-06 + 8 -135.1499531797 3.03E-06 + 9 -135.1499532153 8.84E-07 + 10 -135.1499532193 1.09E-07 + 11 -135.1499532193 2.65E-08 + 12 -135.1499532192 5.71E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 27.76 s + SCF energy in the final basis set = -135.1499532192 + Total energy in the final basis set = -135.1499532192 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.474 -0.421 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.184 0.224 + 0.258 0.295 0.321 0.338 0.365 0.376 0.417 0.451 + 0.467 0.484 0.507 0.513 0.523 0.533 0.540 0.587 + 0.600 0.610 0.618 0.655 0.770 0.786 0.846 0.893 + 0.904 0.922 0.985 1.009 1.017 1.039 1.094 1.097 + 1.110 1.146 1.177 1.220 1.236 1.247 1.260 1.277 + 1.310 1.330 1.340 1.374 1.386 1.416 1.460 1.500 + 1.563 1.569 1.596 1.627 1.688 1.738 1.824 1.857 + 2.214 2.245 2.311 2.363 2.394 2.463 2.495 2.541 + 2.598 2.645 2.672 2.684 2.800 2.837 2.849 2.853 + 2.874 2.928 2.948 2.979 3.009 3.016 3.028 3.056 + 3.095 3.120 3.152 3.196 3.229 3.257 3.290 3.312 + 3.333 3.350 3.358 3.398 3.425 3.435 3.466 3.489 + 3.500 3.541 3.559 3.589 3.646 3.655 3.672 3.713 + 3.732 3.764 3.800 3.837 3.858 3.886 3.901 3.930 + 3.946 3.974 4.003 4.040 4.063 4.076 4.105 4.124 + 4.135 4.161 4.208 4.245 4.281 4.301 4.329 4.349 + 4.404 4.445 4.473 4.655 4.704 4.728 4.782 4.822 + 4.848 4.903 4.915 4.923 4.948 5.040 5.087 5.117 + 5.137 5.214 5.276 5.295 5.334 5.367 5.387 5.414 + 5.509 5.552 5.670 5.747 5.753 5.799 5.822 5.870 + 6.044 6.075 6.129 6.726 11.805 12.724 13.443 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.474 -0.421 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.184 0.224 + 0.258 0.295 0.321 0.338 0.365 0.376 0.417 0.451 + 0.467 0.484 0.507 0.513 0.523 0.533 0.540 0.587 + 0.600 0.610 0.618 0.655 0.770 0.786 0.846 0.893 + 0.904 0.922 0.985 1.009 1.017 1.039 1.094 1.097 + 1.110 1.146 1.177 1.220 1.236 1.247 1.260 1.277 + 1.310 1.330 1.340 1.374 1.386 1.416 1.460 1.500 + 1.563 1.569 1.596 1.627 1.688 1.738 1.824 1.857 + 2.214 2.245 2.311 2.363 2.394 2.463 2.495 2.541 + 2.598 2.645 2.672 2.684 2.800 2.837 2.849 2.853 + 2.874 2.928 2.948 2.979 3.009 3.016 3.028 3.056 + 3.095 3.120 3.152 3.196 3.229 3.257 3.290 3.312 + 3.333 3.350 3.358 3.398 3.425 3.435 3.466 3.489 + 3.500 3.541 3.559 3.589 3.646 3.655 3.672 3.713 + 3.732 3.764 3.800 3.837 3.858 3.886 3.901 3.930 + 3.946 3.974 4.003 4.040 4.063 4.076 4.105 4.124 + 4.135 4.161 4.208 4.245 4.281 4.301 4.329 4.349 + 4.404 4.445 4.473 4.655 4.704 4.728 4.782 4.822 + 4.848 4.903 4.915 4.923 4.948 5.040 5.087 5.117 + 5.137 5.214 5.276 5.295 5.334 5.367 5.387 5.414 + 5.509 5.552 5.670 5.747 5.753 5.799 5.822 5.870 + 6.044 6.075 6.129 6.726 11.805 12.724 13.443 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330263 0.000000 + 2 C -0.118869 0.000000 + 3 N -0.422912 0.000000 + 4 H 0.106020 0.000000 + 5 H 0.100566 0.000000 + 6 H 0.098329 0.000000 + 7 H 0.113371 0.000000 + 8 H 0.111409 0.000000 + 9 H 0.171309 0.000000 + 10 H 0.171038 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9878 Y -0.8110 Z 0.1286 + Tot 1.2845 + Quadrupole Moments (Debye-Ang) + XX -24.3371 XY 2.2494 YY -20.1473 + XZ 0.0143 YZ 0.0015 ZZ -19.2300 + Octopole Moments (Debye-Ang^2) + XXX 3.9572 XXY -3.3977 XYY -2.4370 + YYY -1.7175 XXZ -0.7868 XYZ 0.1743 + YYZ -0.1557 XZZ -2.1929 YZZ -0.4099 + ZZZ 1.6988 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.9180 XXXY 11.3331 XXYY -39.0680 + XYYY 6.0724 YYYY -58.2568 XXXZ 9.0450 + XXYZ 0.7200 XYYZ 3.2811 YYYZ 4.7933 + XXZZ -34.0337 XYZZ 2.9454 YYZZ -17.2680 + XZZZ 6.5277 YZZZ 1.7315 ZZZZ -40.9744 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008364 0.0000537 0.0000606 0.0004122 -0.0014514 0.0000629 + 2 0.0012425 0.0005570 -0.0011329 0.0013430 -0.0014443 -0.0014059 + 3 -0.0000046 0.0007472 -0.0030583 -0.0005715 0.0001034 0.0009822 + 7 8 9 10 + 1 -0.0007328 0.0008176 -0.0003792 0.0003202 + 2 0.0007144 0.0001622 -0.0002538 0.0002180 + 3 0.0012002 0.0006390 0.0001298 -0.0001673 + Max gradient component = 3.058E-03 + RMS gradient = 9.521E-04 + Gradient time: CPU 6.04 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2327377294 -0.2824907644 -0.0611945593 + 2 C -0.0550027521 0.5407016203 -0.1896834034 + 3 N -1.2779979204 -0.1249332436 0.2510578491 + 4 H 1.7035775866 -0.1298003456 0.9093841896 + 5 H 1.9596990746 -0.0267224674 -0.8286023130 + 6 H 1.0152836113 -1.3489136627 -0.1588741617 + 7 H -0.2114580070 0.8432480468 -1.2240646359 + 8 H 0.0461839908 1.4664058611 0.3789796073 + 9 H -1.4309067806 -0.9672184216 -0.2915061250 + 10 H -1.1781196794 -0.4218790901 1.2148612929 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149953219 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -90.000 -90.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.918822 0.014819 0.045017 0.072074 0.074873 0.081073 + 0.082782 0.115354 0.149237 0.159948 0.160000 0.161527 + 0.198383 0.233807 0.287331 0.347918 0.348094 0.348374 + 0.348778 0.367436 0.374952 0.454158 0.457984 1.107368 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000292 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00021100 + Step Taken. Stepsize is 0.101842 + + Maximum Tolerance Cnvgd? + Gradient 0.002775 0.000300 NO + Displacement 0.070986 0.001200 NO + Energy change -0.000738 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.088302 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2299158572 -0.2878749104 -0.0594854560 + 2 C -0.0542031817 0.5396828965 -0.1855284799 + 3 N -1.2800855762 -0.1223547889 0.2543758590 + 4 H 1.7038270049 -0.1406429682 0.9107282627 + 5 H 1.9624049245 -0.0070801303 -0.8154574036 + 6 H 1.0181618939 -1.3509722832 -0.1846351146 + 7 H -0.2092236279 0.8262466581 -1.2259859238 + 8 H 0.0485571321 1.4728963102 0.3692143341 + 9 H -1.4268226993 -0.9684411496 -0.2839237087 + 10 H -1.1885348744 -0.4130621014 1.2210553714 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8415313064 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532873 + N ( 3) 2.534958 1.461026 + H ( 4) 1.089763 2.180663 3.055301 + H ( 5) 1.089440 2.182308 3.416369 1.750548 + H ( 6) 1.091182 2.173602 2.642759 1.770552 1.759425 + H ( 7) 2.161738 1.090276 2.058655 3.026580 2.361978 2.707613 + H ( 8) 2.163263 1.090498 2.079256 2.374166 2.693806 3.036629 + H ( 9) 2.751691 2.041618 1.013489 3.451581 3.562809 2.476719 + H ( 10) 2.739409 2.042770 1.013588 2.921690 3.773676 2.779416 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740480 + H ( 9) 2.364515 2.926340 + H ( 10) 2.912550 2.410989 1.621786 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000012 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 8.08E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0738849581 3.47E-02 + 2 -134.9338264886 1.34E-02 + 3 -135.0985502345 3.97E-03 + 4 -135.1204252833 2.86E-03 + 5 -135.1497712568 2.87E-04 + 6 -135.1500713320 5.84E-05 + 7 -135.1500861306 8.43E-06 + 8 -135.1500864687 3.03E-06 + 9 -135.1500865041 8.86E-07 + 10 -135.1500865081 1.09E-07 + 11 -135.1500865082 2.63E-08 + 12 -135.1500865081 5.48E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.22 s wall 27.91 s + SCF energy in the final basis set = -135.1500865081 + Total energy in the final basis set = -135.1500865081 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.184 0.223 + 0.258 0.294 0.320 0.337 0.366 0.376 0.417 0.451 + 0.467 0.485 0.507 0.512 0.523 0.533 0.540 0.586 + 0.600 0.611 0.620 0.655 0.769 0.785 0.845 0.890 + 0.901 0.922 0.984 1.011 1.016 1.038 1.095 1.097 + 1.113 1.146 1.178 1.217 1.238 1.247 1.257 1.278 + 1.309 1.330 1.340 1.375 1.387 1.416 1.460 1.503 + 1.561 1.573 1.596 1.626 1.687 1.740 1.823 1.857 + 2.213 2.245 2.313 2.364 2.396 2.458 2.493 2.542 + 2.597 2.646 2.674 2.684 2.798 2.834 2.847 2.855 + 2.872 2.926 2.949 2.976 3.009 3.017 3.030 3.060 + 3.093 3.120 3.152 3.195 3.228 3.259 3.287 3.311 + 3.334 3.348 3.359 3.398 3.424 3.433 3.467 3.493 + 3.500 3.540 3.557 3.594 3.645 3.654 3.673 3.719 + 3.728 3.768 3.799 3.837 3.858 3.885 3.899 3.930 + 3.941 3.973 4.004 4.041 4.063 4.072 4.102 4.120 + 4.140 4.161 4.204 4.246 4.278 4.302 4.328 4.349 + 4.399 4.446 4.473 4.657 4.705 4.731 4.786 4.819 + 4.845 4.898 4.910 4.923 4.951 5.039 5.088 5.121 + 5.135 5.218 5.270 5.297 5.333 5.366 5.385 5.413 + 5.509 5.551 5.669 5.749 5.753 5.793 5.823 5.871 + 6.043 6.074 6.129 6.726 11.831 12.724 13.427 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.184 0.223 + 0.258 0.294 0.320 0.337 0.366 0.376 0.417 0.451 + 0.467 0.485 0.507 0.512 0.523 0.533 0.540 0.586 + 0.600 0.611 0.620 0.655 0.769 0.785 0.845 0.890 + 0.901 0.922 0.984 1.011 1.016 1.038 1.095 1.097 + 1.113 1.146 1.178 1.217 1.238 1.247 1.257 1.278 + 1.309 1.330 1.340 1.375 1.387 1.416 1.460 1.503 + 1.561 1.573 1.596 1.626 1.687 1.740 1.823 1.857 + 2.213 2.245 2.313 2.364 2.396 2.458 2.493 2.542 + 2.597 2.646 2.674 2.684 2.798 2.834 2.847 2.855 + 2.872 2.926 2.949 2.976 3.009 3.017 3.030 3.060 + 3.093 3.120 3.152 3.195 3.228 3.259 3.287 3.311 + 3.334 3.348 3.359 3.398 3.424 3.433 3.467 3.493 + 3.500 3.540 3.557 3.594 3.645 3.654 3.673 3.719 + 3.728 3.768 3.799 3.837 3.858 3.885 3.899 3.930 + 3.941 3.973 4.004 4.041 4.063 4.072 4.102 4.120 + 4.140 4.161 4.204 4.246 4.278 4.302 4.328 4.349 + 4.399 4.446 4.473 4.657 4.705 4.731 4.786 4.819 + 4.845 4.898 4.910 4.923 4.951 5.039 5.088 5.121 + 5.135 5.218 5.270 5.297 5.333 5.366 5.385 5.413 + 5.509 5.551 5.669 5.749 5.753 5.793 5.823 5.871 + 6.043 6.074 6.129 6.726 11.831 12.724 13.427 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328982 0.000000 + 2 C -0.119844 0.000000 + 3 N -0.422855 0.000000 + 4 H 0.105375 0.000000 + 5 H 0.099626 0.000000 + 6 H 0.099232 0.000000 + 7 H 0.112771 0.000000 + 8 H 0.112420 0.000000 + 9 H 0.171281 0.000000 + 10 H 0.170978 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9924 Y -0.8056 Z 0.1385 + Tot 1.2857 + Quadrupole Moments (Debye-Ang) + XX -24.3332 XY 2.2685 YY -20.1244 + XZ -0.0170 YZ 0.0369 ZZ -19.2575 + Octopole Moments (Debye-Ang^2) + XXX 4.0783 XXY -3.3378 XYY -2.3865 + YYY -1.6673 XXZ -0.7030 XYZ 0.1751 + YYZ -0.2129 XZZ -2.2454 YZZ -0.3991 + ZZZ 1.6458 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.0157 XXXY 11.5456 XXYY -39.0821 + XYYY 6.1485 YYYY -58.0683 XXXZ 9.1404 + XXYZ 0.6551 XYYZ 3.2673 YYYZ 4.8432 + XXZZ -34.0897 XYZZ 2.9884 YYZZ -17.3251 + XZZZ 6.6197 YZZZ 1.6962 ZZZZ -41.0115 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0016457 0.0008615 -0.0001838 0.0014666 -0.0006267 0.0001230 + 2 -0.0024092 0.0020134 -0.0013974 0.0027144 -0.0005805 -0.0006964 + 3 0.0006184 0.0032028 -0.0034191 -0.0012100 0.0002330 0.0001875 + 7 8 9 10 + 1 -0.0006298 0.0007131 -0.0001876 0.0001095 + 2 0.0001699 0.0003194 -0.0002235 0.0000898 + 3 0.0004532 0.0000571 0.0000067 -0.0001298 + Max gradient component = 3.419E-03 + RMS gradient = 1.308E-03 + Gradient time: CPU 5.97 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2299158572 -0.2878749104 -0.0594854560 + 2 C -0.0542031817 0.5396828965 -0.1855284799 + 3 N -1.2800855762 -0.1223547889 0.2543758590 + 4 H 1.7038270049 -0.1406429682 0.9107282627 + 5 H 1.9624049245 -0.0070801303 -0.8154574036 + 6 H 1.0181618939 -1.3509722832 -0.1846351146 + 7 H -0.2092236279 0.8262466581 -1.2259859238 + 8 H 0.0485571321 1.4728963102 0.3692143341 + 9 H -1.4268226993 -0.9684411496 -0.2839237087 + 10 H -1.1885348744 -0.4130621014 1.2210553714 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150086508 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -90.000 -90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013449 0.045015 0.072074 0.074336 0.081060 0.082776 + 0.115397 0.141279 0.158309 0.159963 0.160000 0.160034 + 0.189577 0.227552 0.287402 0.347825 0.348051 0.348309 + 0.348839 0.355324 0.367722 0.454158 0.457274 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004026 + Step Taken. Stepsize is 0.034916 + + Maximum Tolerance Cnvgd? + Gradient 0.001219 0.000300 NO + Displacement 0.020931 0.001200 NO + Energy change -0.000133 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.037917 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2294638237 -0.2899978949 -0.0590142059 + 2 C -0.0539784799 0.5385512756 -0.1840478638 + 3 N -1.2816866004 -0.1207906962 0.2558296914 + 4 H 1.7069236696 -0.1458577017 0.9101954185 + 5 H 1.9634909547 0.0012909032 -0.8113697033 + 6 H 1.0189729613 -1.3509895874 -0.1942865927 + 7 H -0.2043105537 0.8192685915 -1.2273694898 + 8 H 0.0449055035 1.4737685759 0.3667116620 + 9 H -1.4260273577 -0.9685942896 -0.2801987475 + 10 H -1.1937570680 -0.4082516435 1.2239075716 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8280149755 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532759 + N ( 3) 2.536461 1.461332 + H ( 4) 1.090005 2.183245 3.059512 + H ( 5) 1.090726 2.179992 3.418332 1.746787 + H ( 6) 1.090096 2.172946 2.647457 1.773556 1.761127 + H ( 7) 2.156672 1.090835 2.060177 3.025470 2.354041 2.696980 + H ( 8) 2.166862 1.089837 2.077200 2.383457 2.690174 3.040195 + H ( 9) 2.749736 2.040405 1.013376 3.450988 3.565341 2.476214 + H ( 10) 2.744426 2.043984 1.013677 2.929371 3.778663 2.792168 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741141 + H ( 9) 2.363510 2.923572 + H ( 10) 2.914544 2.410616 1.621810 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000011 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 8.12E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0735215071 3.47E-02 + 2 -134.9337722983 1.34E-02 + 3 -135.0985609718 3.97E-03 + 4 -135.1204472157 2.86E-03 + 5 -135.1497927399 2.88E-04 + 6 -135.1500936631 5.84E-05 + 7 -135.1501084636 8.43E-06 + 8 -135.1501088019 3.03E-06 + 9 -135.1501088373 8.87E-07 + 10 -135.1501088413 1.09E-07 + 11 -135.1501088414 2.63E-08 + 12 -135.1501088413 5.43E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.96 s wall 26.66 s + SCF energy in the final basis set = -135.1501088413 + Total energy in the final basis set = -135.1501088413 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.140 0.161 0.184 0.223 + 0.258 0.294 0.320 0.337 0.366 0.376 0.417 0.451 + 0.467 0.485 0.507 0.512 0.524 0.533 0.540 0.586 + 0.599 0.611 0.622 0.655 0.769 0.785 0.845 0.889 + 0.900 0.922 0.984 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.216 1.238 1.247 1.257 1.279 + 1.309 1.330 1.339 1.374 1.387 1.417 1.459 1.504 + 1.559 1.575 1.596 1.625 1.687 1.740 1.823 1.857 + 2.213 2.244 2.313 2.365 2.396 2.456 2.492 2.542 + 2.597 2.647 2.674 2.684 2.797 2.833 2.846 2.856 + 2.872 2.926 2.949 2.974 3.008 3.017 3.030 3.061 + 3.092 3.121 3.152 3.194 3.228 3.259 3.286 3.311 + 3.333 3.347 3.359 3.398 3.423 3.433 3.469 3.495 + 3.499 3.539 3.557 3.594 3.646 3.653 3.675 3.720 + 3.726 3.770 3.798 3.837 3.858 3.884 3.899 3.930 + 3.938 3.973 4.004 4.041 4.063 4.069 4.102 4.119 + 4.144 4.160 4.203 4.245 4.277 4.303 4.326 4.349 + 4.397 4.447 4.472 4.658 4.706 4.731 4.787 4.818 + 4.845 4.895 4.910 4.925 4.952 5.039 5.088 5.123 + 5.135 5.219 5.268 5.299 5.333 5.365 5.385 5.413 + 5.510 5.550 5.669 5.748 5.754 5.792 5.823 5.871 + 6.043 6.074 6.129 6.726 11.839 12.724 13.419 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.140 0.161 0.184 0.223 + 0.258 0.294 0.320 0.337 0.366 0.376 0.417 0.451 + 0.467 0.485 0.507 0.512 0.524 0.533 0.540 0.586 + 0.599 0.611 0.622 0.655 0.769 0.785 0.845 0.889 + 0.900 0.922 0.984 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.216 1.238 1.247 1.257 1.279 + 1.309 1.330 1.339 1.374 1.387 1.417 1.459 1.504 + 1.559 1.575 1.596 1.625 1.687 1.740 1.823 1.857 + 2.213 2.244 2.313 2.365 2.396 2.456 2.492 2.542 + 2.597 2.647 2.674 2.684 2.797 2.833 2.846 2.856 + 2.872 2.926 2.949 2.974 3.008 3.017 3.030 3.061 + 3.092 3.121 3.152 3.194 3.228 3.259 3.286 3.311 + 3.333 3.347 3.359 3.398 3.423 3.433 3.469 3.495 + 3.499 3.539 3.557 3.594 3.646 3.653 3.675 3.720 + 3.726 3.770 3.798 3.837 3.858 3.884 3.899 3.930 + 3.938 3.973 4.004 4.041 4.063 4.069 4.102 4.119 + 4.144 4.160 4.203 4.245 4.277 4.303 4.326 4.349 + 4.397 4.447 4.472 4.658 4.706 4.731 4.787 4.818 + 4.845 4.895 4.910 4.925 4.952 5.039 5.088 5.123 + 5.135 5.219 5.268 5.299 5.333 5.365 5.385 5.413 + 5.510 5.550 5.669 5.748 5.754 5.792 5.823 5.871 + 6.043 6.074 6.129 6.726 11.839 12.724 13.419 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328387 0.000000 + 2 C -0.120255 0.000000 + 3 N -0.422827 0.000000 + 4 H 0.105111 0.000000 + 5 H 0.099042 0.000000 + 6 H 0.099719 0.000000 + 7 H 0.112487 0.000000 + 8 H 0.112933 0.000000 + 9 H 0.171045 0.000000 + 10 H 0.171132 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9935 Y -0.8043 Z 0.1442 + Tot 1.2864 + Quadrupole Moments (Debye-Ang) + XX -24.3297 XY 2.2739 YY -20.1220 + XZ -0.0382 YZ 0.0488 ZZ -19.2642 + Octopole Moments (Debye-Ang^2) + XXX 4.1349 XXY -3.3152 XYY -2.3717 + YYY -1.6469 XXZ -0.6514 XYZ 0.1651 + YYZ -0.2317 XZZ -2.2661 YZZ -0.3888 + ZZZ 1.6289 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.2134 XXXY 11.6640 XXYY -39.1195 + XYYY 6.1853 YYYY -57.9466 XXXZ 9.2135 + XXYZ 0.6212 XYYZ 3.2665 YYYZ 4.8558 + XXZZ -34.1364 XYZZ 3.0137 YYZZ -17.3368 + XZZZ 6.6679 YZZZ 1.6761 ZZZZ -41.0337 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0027730 0.0011275 -0.0004361 0.0020528 -0.0000366 0.0000651 + 2 -0.0042015 0.0023855 -0.0012191 0.0031500 -0.0000493 -0.0000836 + 3 0.0007590 0.0038057 -0.0030543 -0.0014461 0.0001182 0.0000252 + 7 8 9 10 + 1 -0.0001261 0.0001245 0.0000056 -0.0000036 + 2 -0.0000260 0.0000918 -0.0000556 0.0000077 + 3 0.0000143 -0.0000883 -0.0000607 -0.0000729 + Max gradient component = 4.202E-03 + RMS gradient = 1.578E-03 + Gradient time: CPU 6.21 s wall 6.86 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2294638237 -0.2899978949 -0.0590142059 + 2 C -0.0539784799 0.5385512756 -0.1840478638 + 3 N -1.2816866004 -0.1207906962 0.2558296914 + 4 H 1.7069236696 -0.1458577017 0.9101954185 + 5 H 1.9634909547 0.0012909032 -0.8113697033 + 6 H 1.0189729613 -1.3509895874 -0.1942865927 + 7 H -0.2043105537 0.8192685915 -1.2273694898 + 8 H 0.0449055035 1.4737685759 0.3667116620 + 9 H -1.4260273577 -0.9685942896 -0.2801987475 + 10 H -1.1937570680 -0.4082516435 1.2239075716 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150108841 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -90.000 -90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014378 0.045039 0.072077 0.073547 0.080990 0.082786 + 0.115403 0.125858 0.156934 0.159967 0.160020 0.160160 + 0.186218 0.224180 0.287501 0.346395 0.348066 0.348329 + 0.348676 0.351191 0.367701 0.454156 0.456751 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000121 + Step Taken. Stepsize is 0.003131 + + Maximum Tolerance Cnvgd? + Gradient 0.000260 0.000300 YES + Displacement 0.002212 0.001200 NO + Energy change -0.000022 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004717 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2295482312 -0.2900652231 -0.0590313268 + 2 C -0.0539054901 0.5383813094 -0.1840753001 + 3 N -1.2818177855 -0.1206535036 0.2558707494 + 4 H 1.7076819994 -0.1463164737 0.9099387897 + 5 H 1.9634201345 0.0018595499 -0.8115270804 + 6 H 1.0187947445 -1.3508174813 -0.1946209876 + 7 H -0.2029346419 0.8189799978 -1.2276391663 + 8 H 0.0436626972 1.4734225482 0.3670120070 + 9 H -1.4261389620 -0.9687214770 -0.2797155029 + 10 H -1.1943140741 -0.4076717138 1.2241455584 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8265568249 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532714 + N ( 3) 2.536695 1.461386 + H ( 4) 1.090036 2.183774 3.060322 + H ( 5) 1.090889 2.179714 3.418467 1.746655 + H ( 6) 1.089953 2.172526 2.647464 1.773539 1.761427 + H ( 7) 2.155837 1.090858 2.060995 3.025143 2.352430 2.695880 + H ( 8) 2.167424 1.089733 2.076133 2.384803 2.690710 3.040172 + H ( 9) 2.749900 2.040473 1.013361 3.451443 3.565664 2.476073 + H ( 10) 2.745083 2.044171 1.013702 2.930634 3.779281 2.792897 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741269 + H ( 9) 2.364459 2.922780 + H ( 10) 2.915263 2.409519 1.621764 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000011 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 8.12E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0734992774 3.47E-02 + 2 -134.9337713779 1.34E-02 + 3 -135.0985615062 3.97E-03 + 4 -135.1204477677 2.86E-03 + 5 -135.1497931733 2.88E-04 + 6 -135.1500943278 5.84E-05 + 7 -135.1501091274 8.43E-06 + 8 -135.1501094658 3.03E-06 + 9 -135.1501095012 8.87E-07 + 10 -135.1501095052 1.09E-07 + 11 -135.1501095052 2.63E-08 + 12 -135.1501095052 5.43E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.26 s wall 25.56 s + SCF energy in the final basis set = -135.1501095052 + Total energy in the final basis set = -135.1501095052 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.140 0.161 0.184 0.223 + 0.258 0.294 0.320 0.337 0.366 0.376 0.417 0.451 + 0.467 0.485 0.507 0.512 0.524 0.533 0.540 0.586 + 0.599 0.611 0.622 0.655 0.769 0.785 0.845 0.889 + 0.900 0.922 0.984 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.216 1.238 1.247 1.257 1.279 + 1.309 1.330 1.339 1.374 1.387 1.417 1.459 1.504 + 1.559 1.575 1.596 1.625 1.687 1.740 1.823 1.857 + 2.214 2.244 2.313 2.365 2.396 2.456 2.492 2.542 + 2.597 2.647 2.674 2.684 2.797 2.832 2.846 2.856 + 2.872 2.926 2.949 2.974 3.009 3.017 3.030 3.061 + 3.092 3.121 3.152 3.194 3.229 3.259 3.286 3.312 + 3.333 3.347 3.358 3.398 3.423 3.433 3.469 3.495 + 3.499 3.539 3.557 3.594 3.646 3.653 3.675 3.720 + 3.726 3.771 3.798 3.837 3.858 3.884 3.899 3.930 + 3.938 3.973 4.004 4.042 4.063 4.069 4.102 4.119 + 4.144 4.160 4.202 4.245 4.277 4.303 4.326 4.349 + 4.397 4.447 4.472 4.658 4.706 4.731 4.787 4.818 + 4.845 4.895 4.910 4.925 4.952 5.039 5.087 5.123 + 5.135 5.219 5.268 5.300 5.333 5.365 5.386 5.413 + 5.510 5.550 5.669 5.747 5.755 5.792 5.822 5.871 + 6.043 6.074 6.129 6.726 11.839 12.723 13.419 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.140 0.161 0.184 0.223 + 0.258 0.294 0.320 0.337 0.366 0.376 0.417 0.451 + 0.467 0.485 0.507 0.512 0.524 0.533 0.540 0.586 + 0.599 0.611 0.622 0.655 0.769 0.785 0.845 0.889 + 0.900 0.922 0.984 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.216 1.238 1.247 1.257 1.279 + 1.309 1.330 1.339 1.374 1.387 1.417 1.459 1.504 + 1.559 1.575 1.596 1.625 1.687 1.740 1.823 1.857 + 2.214 2.244 2.313 2.365 2.396 2.456 2.492 2.542 + 2.597 2.647 2.674 2.684 2.797 2.832 2.846 2.856 + 2.872 2.926 2.949 2.974 3.009 3.017 3.030 3.061 + 3.092 3.121 3.152 3.194 3.229 3.259 3.286 3.312 + 3.333 3.347 3.358 3.398 3.423 3.433 3.469 3.495 + 3.499 3.539 3.557 3.594 3.646 3.653 3.675 3.720 + 3.726 3.771 3.798 3.837 3.858 3.884 3.899 3.930 + 3.938 3.973 4.004 4.042 4.063 4.069 4.102 4.119 + 4.144 4.160 4.202 4.245 4.277 4.303 4.326 4.349 + 4.397 4.447 4.472 4.658 4.706 4.731 4.787 4.818 + 4.845 4.895 4.910 4.925 4.952 5.039 5.087 5.123 + 5.135 5.219 5.268 5.300 5.333 5.365 5.386 5.413 + 5.510 5.550 5.669 5.747 5.755 5.792 5.822 5.871 + 6.043 6.074 6.129 6.726 11.839 12.723 13.419 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328301 0.000000 + 2 C -0.120241 0.000000 + 3 N -0.422864 0.000000 + 4 H 0.105097 0.000000 + 5 H 0.098955 0.000000 + 6 H 0.099756 0.000000 + 7 H 0.112467 0.000000 + 8 H 0.112970 0.000000 + 9 H 0.170979 0.000000 + 10 H 0.171183 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9933 Y -0.8042 Z 0.1451 + Tot 1.2863 + Quadrupole Moments (Debye-Ang) + XX -24.3292 XY 2.2740 YY -20.1230 + XZ -0.0422 YZ 0.0487 ZZ -19.2632 + Octopole Moments (Debye-Ang^2) + XXX 4.1347 XXY -3.3143 XYY -2.3736 + YYY -1.6468 XXZ -0.6424 XYZ 0.1620 + YYZ -0.2310 XZZ -2.2673 YZZ -0.3862 + ZZZ 1.6303 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.2405 XXXY 11.6740 XXYY -39.1246 + XYYY 6.1858 YYYY -57.9327 XXXZ 9.2223 + XXYZ 0.6172 XYYZ 3.2674 YYYZ 4.8561 + XXZZ -34.1405 XYZZ 3.0157 YYZZ -17.3353 + XZZZ 6.6715 YZZZ 1.6741 ZZZZ -41.0356 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0028839 0.0011676 -0.0004473 0.0021106 0.0000285 0.0000401 + 2 -0.0043383 0.0023687 -0.0011412 0.0031435 0.0000252 0.0000077 + 3 0.0007593 0.0037019 -0.0029232 -0.0014563 0.0000705 0.0000482 + 7 8 9 10 + 1 0.0000222 -0.0000296 0.0000227 -0.0000308 + 2 -0.0000327 0.0000224 -0.0000321 -0.0000230 + 3 -0.0000348 -0.0000596 -0.0000558 -0.0000503 + Max gradient component = 4.338E-03 + RMS gradient = 1.580E-03 + Gradient time: CPU 6.03 s wall 6.51 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2295482312 -0.2900652231 -0.0590313268 + 2 C -0.0539054901 0.5383813094 -0.1840753001 + 3 N -1.2818177855 -0.1206535036 0.2558707494 + 4 H 1.7076819994 -0.1463164737 0.9099387897 + 5 H 1.9634201345 0.0018595499 -0.8115270804 + 6 H 1.0187947445 -1.3508174813 -0.1946209876 + 7 H -0.2029346419 0.8189799978 -1.2276391663 + 8 H 0.0436626972 1.4734225482 0.3670120070 + 9 H -1.4261389620 -0.9687214770 -0.2797155029 + 10 H -1.1943140741 -0.4076717138 1.2241455584 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150109505 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -90.000 -90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014220 0.043578 0.072059 0.072663 0.080078 0.082762 + 0.114517 0.121884 0.156875 0.159969 0.160059 0.160278 + 0.187039 0.223558 0.287635 0.346287 0.348054 0.348341 + 0.348701 0.351754 0.367955 0.454164 0.456694 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001141 + + Maximum Tolerance Cnvgd? + Gradient 0.000025 0.000300 YES + Displacement 0.000759 0.001200 YES + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532714 + N ( 3) 2.536695 1.461386 + H ( 4) 1.090036 2.183774 3.060322 + H ( 5) 1.090889 2.179714 3.418467 1.746655 + H ( 6) 1.089953 2.172526 2.647464 1.773539 1.761427 + H ( 7) 2.155837 1.090858 2.060995 3.025143 2.352430 2.695880 + H ( 8) 2.167424 1.089733 2.076133 2.384803 2.690710 3.040172 + H ( 9) 2.749900 2.040473 1.013361 3.451443 3.565664 2.476073 + H ( 10) 2.745083 2.044171 1.013702 2.930634 3.779281 2.792897 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741269 + H ( 9) 2.364459 2.922780 + H ( 10) 2.915263 2.409519 1.621764 + + Final energy is -135.150109505185 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2295482312 -0.2900652231 -0.0590313268 + 2 C -0.0539054901 0.5383813094 -0.1840753001 + 3 N -1.2818177855 -0.1206535036 0.2558707494 + 4 H 1.7076819994 -0.1463164737 0.9099387897 + 5 H 1.9634201345 0.0018595499 -0.8115270804 + 6 H 1.0187947445 -1.3508174813 -0.1946209876 + 7 H -0.2029346419 0.8189799978 -1.2276391663 + 8 H 0.0436626972 1.4734225482 0.3670120070 + 9 H -1.4261389620 -0.9687214770 -0.2797155029 + 10 H -1.1943140741 -0.4076717138 1.2241455584 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089733 +H 1 1.090858 2 105.980027 +N 1 1.461386 2 108.055438 3 114.190050 0 +H 4 1.013361 1 109.752727 2 -176.744768 0 +H 4 1.013702 1 110.042181 2 66.647294 0 +C 1 1.532714 2 110.337605 3 -118.285893 0 +H 7 1.089953 1 110.730043 2 -154.611372 0 +H 7 1.090036 1 111.626097 2 -33.117481 0 +H 7 1.090889 1 111.248076 2 85.605382 0 +$end + +PES scan, value: -90.0000 energy: -135.1501095052 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532714 + N ( 3) 2.536695 1.461386 + H ( 4) 1.090036 2.183774 3.060322 + H ( 5) 1.090889 2.179714 3.418467 1.746655 + H ( 6) 1.089953 2.172526 2.647464 1.773539 1.761427 + H ( 7) 2.155837 1.090858 2.060995 3.025143 2.352430 2.695880 + H ( 8) 2.167424 1.089733 2.076133 2.384803 2.690710 3.040172 + H ( 9) 2.749900 2.040473 1.013361 3.451443 3.565664 2.476073 + H ( 10) 2.745083 2.044171 1.013702 2.930634 3.779281 2.792897 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741269 + H ( 9) 2.364459 2.922780 + H ( 10) 2.915263 2.409519 1.621764 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000011 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0734992762 3.47E-02 + 2 -134.9337713767 1.34E-02 + 3 -135.0985615051 3.97E-03 + 4 -135.1204477666 2.86E-03 + 5 -135.1497931721 2.88E-04 + 6 -135.1500943267 5.84E-05 + 7 -135.1501091263 8.43E-06 + 8 -135.1501094647 3.03E-06 + 9 -135.1501095000 8.87E-07 + 10 -135.1501095040 1.09E-07 + 11 -135.1501095041 2.63E-08 + 12 -135.1501095040 5.43E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.62 s wall 24.92 s + SCF energy in the final basis set = -135.1501095040 + Total energy in the final basis set = -135.1501095040 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.140 0.161 0.184 0.223 + 0.258 0.294 0.320 0.337 0.366 0.376 0.417 0.451 + 0.467 0.485 0.507 0.512 0.524 0.533 0.540 0.586 + 0.599 0.611 0.622 0.655 0.769 0.785 0.845 0.889 + 0.900 0.922 0.984 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.216 1.238 1.247 1.257 1.279 + 1.309 1.330 1.339 1.374 1.387 1.417 1.459 1.504 + 1.559 1.575 1.596 1.625 1.687 1.740 1.823 1.857 + 2.214 2.244 2.313 2.365 2.396 2.456 2.492 2.542 + 2.597 2.647 2.674 2.684 2.797 2.832 2.846 2.856 + 2.872 2.926 2.949 2.974 3.009 3.017 3.030 3.061 + 3.092 3.121 3.152 3.194 3.229 3.259 3.286 3.312 + 3.333 3.347 3.358 3.398 3.423 3.433 3.469 3.495 + 3.499 3.539 3.557 3.594 3.646 3.653 3.675 3.720 + 3.726 3.771 3.798 3.837 3.858 3.884 3.899 3.930 + 3.938 3.973 4.004 4.042 4.063 4.069 4.102 4.119 + 4.144 4.160 4.202 4.245 4.277 4.303 4.326 4.349 + 4.397 4.447 4.472 4.658 4.706 4.731 4.787 4.818 + 4.845 4.895 4.910 4.925 4.952 5.039 5.087 5.123 + 5.135 5.219 5.268 5.300 5.333 5.365 5.386 5.413 + 5.510 5.550 5.669 5.747 5.755 5.792 5.822 5.871 + 6.043 6.074 6.129 6.726 11.839 12.723 13.419 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.140 0.161 0.184 0.223 + 0.258 0.294 0.320 0.337 0.366 0.376 0.417 0.451 + 0.467 0.485 0.507 0.512 0.524 0.533 0.540 0.586 + 0.599 0.611 0.622 0.655 0.769 0.785 0.845 0.889 + 0.900 0.922 0.984 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.216 1.238 1.247 1.257 1.279 + 1.309 1.330 1.339 1.374 1.387 1.417 1.459 1.504 + 1.559 1.575 1.596 1.625 1.687 1.740 1.823 1.857 + 2.214 2.244 2.313 2.365 2.396 2.456 2.492 2.542 + 2.597 2.647 2.674 2.684 2.797 2.832 2.846 2.856 + 2.872 2.926 2.949 2.974 3.009 3.017 3.030 3.061 + 3.092 3.121 3.152 3.194 3.229 3.259 3.286 3.312 + 3.333 3.347 3.358 3.398 3.423 3.433 3.469 3.495 + 3.499 3.539 3.557 3.594 3.646 3.653 3.675 3.720 + 3.726 3.771 3.798 3.837 3.858 3.884 3.899 3.930 + 3.938 3.973 4.004 4.042 4.063 4.069 4.102 4.119 + 4.144 4.160 4.202 4.245 4.277 4.303 4.326 4.349 + 4.397 4.447 4.472 4.658 4.706 4.731 4.787 4.818 + 4.845 4.895 4.910 4.925 4.952 5.039 5.087 5.123 + 5.135 5.219 5.268 5.300 5.333 5.365 5.386 5.413 + 5.510 5.550 5.669 5.747 5.755 5.792 5.822 5.871 + 6.043 6.074 6.129 6.726 11.839 12.723 13.419 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328301 0.000000 + 2 C -0.120241 0.000000 + 3 N -0.422864 0.000000 + 4 H 0.105097 0.000000 + 5 H 0.098955 0.000000 + 6 H 0.099756 0.000000 + 7 H 0.112467 0.000000 + 8 H 0.112970 0.000000 + 9 H 0.170979 0.000000 + 10 H 0.171183 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9933 Y -0.8042 Z 0.1451 + Tot 1.2863 + Quadrupole Moments (Debye-Ang) + XX -24.3292 XY 2.2740 YY -20.1230 + XZ -0.0422 YZ 0.0487 ZZ -19.2632 + Octopole Moments (Debye-Ang^2) + XXX 4.1347 XXY -3.3143 XYY -2.3736 + YYY -1.6468 XXZ -0.6424 XYZ 0.1620 + YYZ -0.2310 XZZ -2.2673 YZZ -0.3862 + ZZZ 1.6303 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.2405 XXXY 11.6740 XXYY -39.1246 + XYYY 6.1858 YYYY -57.9327 XXXZ 9.2223 + XXYZ 0.6172 XYYZ 3.2674 YYYZ 4.8561 + XXZZ -34.1405 XYZZ 3.0157 YYZZ -17.3353 + XZZZ 6.6715 YZZZ 1.6741 ZZZZ -41.0356 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0028839 0.0011676 -0.0004473 0.0021106 0.0000285 0.0000401 + 2 -0.0043383 0.0023687 -0.0011412 0.0031435 0.0000252 0.0000077 + 3 0.0007593 0.0037019 -0.0029232 -0.0014563 0.0000705 0.0000482 + 7 8 9 10 + 1 0.0000222 -0.0000296 0.0000227 -0.0000308 + 2 -0.0000327 0.0000224 -0.0000321 -0.0000230 + 3 -0.0000348 -0.0000596 -0.0000558 -0.0000503 + Max gradient component = 4.338E-03 + RMS gradient = 1.580E-03 + Gradient time: CPU 6.03 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2295482312 -0.2900652231 -0.0590313268 + 2 C -0.0539054901 0.5383813094 -0.1840753001 + 3 N -1.2818177855 -0.1206535036 0.2558707494 + 4 H 1.7076819994 -0.1463164737 0.9099387897 + 5 H 1.9634201345 0.0018595499 -0.8115270804 + 6 H 1.0187947445 -1.3508174813 -0.1946209876 + 7 H -0.2029346419 0.8189799978 -1.2276391663 + 8 H 0.0436626972 1.4734225482 0.3670120070 + 9 H -1.4261389620 -0.9687214770 -0.2797155029 + 10 H -1.1943140741 -0.4076717138 1.2241455584 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150109504 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -90.000 -80.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053905 0.072107 0.075363 0.081164 + 0.082915 0.114966 0.136355 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220089 0.291742 0.347102 0.347137 + 0.348085 0.348181 0.348435 0.367914 0.453582 0.454144 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01435766 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01567581 + Step Taken. Stepsize is 0.171953 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171952 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.290776 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2372169919 -0.2718574311 -0.0732868806 + 2 C -0.0590607799 0.5329395403 -0.2188475629 + 3 N -1.2700178646 -0.1196178648 0.2744831200 + 4 H 1.6362838587 -0.2079475147 0.9390539097 + 5 H 2.0037367143 0.0171667474 -0.7936781370 + 6 H 1.0148310610 -1.3274200543 -0.2291991490 + 7 H -0.1893363505 0.8332097974 -1.2594342042 + 8 H 0.0096998237 1.4570961153 0.3544885916 + 9 H -1.4291666032 -0.9790067836 -0.2383697322 + 10 H -1.1501899983 -0.3861650190 1.2451477851 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8712962378 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532717 + N ( 3) 2.535813 1.461377 + H ( 4) 1.090033 2.182623 2.982624 + H ( 5) 1.090895 2.202631 3.446324 1.785513 + H ( 6) 1.089943 2.148090 2.633062 1.733274 1.761955 + H ( 7) 2.159438 1.090850 2.104437 3.041422 2.385880 2.679501 + H ( 8) 2.163116 1.089728 2.032266 2.399971 2.714381 3.017368 + H ( 9) 2.763497 2.040479 1.013359 3.373106 3.617396 2.468724 + H ( 10) 2.729661 2.044162 1.013704 2.808895 3.777134 2.783339 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741722 + H ( 9) 2.421545 2.890746 + H ( 10) 2.946701 2.352919 1.621762 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17769 function pairs ( 22248 Cartesian) + Smallest overlap matrix eigenvalue = 8.23E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0736670627 3.47E-02 + 2 -134.9331039380 1.34E-02 + 3 -135.0981761561 3.98E-03 + 4 -135.1202552087 2.87E-03 + 5 -135.1496685267 2.92E-04 + 6 -135.1499792498 5.82E-05 + 7 -135.1499939630 8.47E-06 + 8 -135.1499943047 3.10E-06 + 9 -135.1499943422 8.86E-07 + 10 -135.1499943462 1.14E-07 + 11 -135.1499943463 2.94E-08 + 12 -135.1499943462 6.84E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.34 s wall 25.17 s + SCF energy in the final basis set = -135.1499943462 + Total energy in the final basis set = -135.1499943462 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.474 -0.421 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.143 0.164 0.180 0.222 + 0.258 0.294 0.313 0.343 0.364 0.377 0.415 0.450 + 0.467 0.485 0.505 0.516 0.523 0.531 0.545 0.586 + 0.601 0.607 0.622 0.662 0.771 0.786 0.836 0.886 + 0.894 0.921 0.983 1.007 1.019 1.043 1.093 1.096 + 1.117 1.150 1.180 1.217 1.237 1.240 1.259 1.278 + 1.315 1.330 1.340 1.365 1.401 1.424 1.458 1.487 + 1.560 1.566 1.599 1.628 1.687 1.742 1.838 1.864 + 2.222 2.250 2.317 2.357 2.395 2.452 2.494 2.546 + 2.604 2.659 2.666 2.673 2.798 2.827 2.848 2.856 + 2.885 2.925 2.951 2.978 3.000 3.015 3.024 3.066 + 3.091 3.124 3.153 3.200 3.235 3.257 3.281 3.320 + 3.322 3.346 3.352 3.401 3.427 3.440 3.467 3.489 + 3.496 3.531 3.551 3.585 3.651 3.659 3.681 3.710 + 3.732 3.780 3.799 3.822 3.852 3.889 3.898 3.925 + 3.949 3.972 4.003 4.042 4.063 4.082 4.117 4.126 + 4.151 4.162 4.209 4.243 4.276 4.302 4.323 4.352 + 4.395 4.451 4.465 4.672 4.699 4.741 4.749 4.824 + 4.866 4.898 4.907 4.916 4.944 5.045 5.098 5.120 + 5.158 5.192 5.274 5.294 5.333 5.363 5.393 5.429 + 5.515 5.551 5.668 5.724 5.769 5.810 5.821 5.873 + 6.035 6.074 6.135 6.727 11.884 12.714 13.419 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.474 -0.421 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.143 0.164 0.180 0.222 + 0.258 0.294 0.313 0.343 0.364 0.377 0.415 0.450 + 0.467 0.485 0.505 0.516 0.523 0.531 0.545 0.586 + 0.601 0.607 0.622 0.662 0.771 0.786 0.836 0.886 + 0.894 0.921 0.983 1.007 1.019 1.043 1.093 1.096 + 1.117 1.150 1.180 1.217 1.237 1.240 1.259 1.278 + 1.315 1.330 1.340 1.365 1.401 1.424 1.458 1.487 + 1.560 1.566 1.599 1.628 1.687 1.742 1.838 1.864 + 2.222 2.250 2.317 2.357 2.395 2.452 2.494 2.546 + 2.604 2.659 2.666 2.673 2.798 2.827 2.848 2.856 + 2.885 2.925 2.951 2.978 3.000 3.015 3.024 3.066 + 3.091 3.124 3.153 3.200 3.235 3.257 3.281 3.320 + 3.322 3.346 3.352 3.401 3.427 3.440 3.467 3.489 + 3.496 3.531 3.551 3.585 3.651 3.659 3.681 3.710 + 3.732 3.780 3.799 3.822 3.852 3.889 3.898 3.925 + 3.949 3.972 4.003 4.042 4.063 4.082 4.117 4.126 + 4.151 4.162 4.209 4.243 4.276 4.302 4.323 4.352 + 4.395 4.451 4.465 4.672 4.699 4.741 4.749 4.824 + 4.866 4.898 4.907 4.916 4.944 5.045 5.098 5.120 + 5.158 5.192 5.274 5.294 5.333 5.363 5.393 5.429 + 5.515 5.551 5.668 5.724 5.769 5.810 5.821 5.873 + 6.035 6.074 6.135 6.727 11.884 12.714 13.419 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328342 0.000000 + 2 C -0.120543 0.000000 + 3 N -0.422125 0.000000 + 4 H 0.107343 0.000000 + 5 H 0.100126 0.000000 + 6 H 0.096085 0.000000 + 7 H 0.113891 0.000000 + 8 H 0.111107 0.000000 + 9 H 0.169254 0.000000 + 10 H 0.173202 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9809 Y -0.8129 Z 0.1465 + Tot 1.2824 + Quadrupole Moments (Debye-Ang) + XX -24.3617 XY 2.1743 YY -20.2508 + XZ -0.0742 YZ -0.1032 ZZ -19.1316 + Octopole Moments (Debye-Ang^2) + XXX 3.8597 XXY -3.4169 XYY -2.5680 + YYY -1.8224 XXZ -0.8607 XYZ 0.0435 + YYZ -0.1132 XZZ -2.1518 YZZ -0.3965 + ZZZ 2.1593 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.6855 XXXY 11.3341 XXYY -38.8781 + XYYY 6.2338 YYYY -57.8790 XXXZ 9.6281 + XXYZ 0.5357 XYYZ 3.5256 YYYZ 5.1592 + XXZZ -34.2835 XYZZ 2.8120 YYZZ -17.3813 + XZZZ 7.4567 YZZZ 1.9080 ZZZZ -41.8925 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0042962 -0.0026126 -0.0001084 -0.0014785 -0.0000143 -0.0006174 + 2 0.0051614 -0.0050777 0.0023069 -0.0026440 -0.0017916 0.0015062 + 3 -0.0012244 -0.0071914 0.0050745 0.0007024 -0.0029194 0.0036983 + 7 8 9 10 + 1 0.0041285 -0.0037795 0.0008473 -0.0006611 + 2 0.0028109 -0.0024840 0.0007671 -0.0005553 + 3 -0.0006502 0.0027507 -0.0005184 0.0002780 + Max gradient component = 7.191E-03 + RMS gradient = 2.918E-03 + Gradient time: CPU 5.89 s wall 7.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2372169919 -0.2718574311 -0.0732868806 + 2 C -0.0590607799 0.5329395403 -0.2188475629 + 3 N -1.2700178646 -0.1196178648 0.2744831200 + 4 H 1.6362838587 -0.2079475147 0.9390539097 + 5 H 2.0037367143 0.0171667474 -0.7936781370 + 6 H 1.0148310610 -1.3274200543 -0.2291991490 + 7 H -0.1893363505 0.8332097974 -1.2594342042 + 8 H 0.0096998237 1.4570961153 0.3544885916 + 9 H -1.4291666032 -0.9790067836 -0.2383697322 + 10 H -1.1501899983 -0.3861650190 1.2451477851 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149994346 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -80.148 -80.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.953233 0.045011 0.063758 0.072107 0.075645 0.081165 + 0.082916 0.114981 0.145545 0.160000 0.164238 0.221523 + 0.291929 0.347127 0.347465 0.348085 0.348386 0.350492 + 0.367992 0.453623 0.454273 1.052044 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00006359 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00074255 + Step Taken. Stepsize is 0.089577 + + Maximum Tolerance Cnvgd? + Gradient 0.009017 0.000300 NO + Displacement 0.065254 0.001200 NO + Energy change 0.000115 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.076536 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2340653350 -0.2741372696 -0.0705524934 + 2 C -0.0583143251 0.5347373849 -0.2178000150 + 3 N -1.2684655498 -0.1205047976 0.2724982277 + 4 H 1.6276090382 -0.2146997959 0.9443247503 + 5 H 2.0045204746 0.0277557139 -0.7787890558 + 6 H 1.0190622097 -1.3306076317 -0.2445507581 + 7 H -0.2054157923 0.8256410146 -1.2577099302 + 8 H 0.0263367030 1.4655951463 0.3444231473 + 9 H -1.4315380760 -0.9829627881 -0.2349575849 + 10 H -1.1438631642 -0.3824194440 1.2434714527 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9042890091 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.531733 + N ( 3) 2.530602 1.460890 + H ( 4) 1.090131 2.180488 2.974470 + H ( 5) 1.089192 2.197050 3.440875 1.780440 + H ( 6) 1.092077 2.154291 2.639029 1.740404 1.761161 + H ( 7) 2.165863 1.089806 2.089690 3.048154 2.397875 2.678665 + H ( 8) 2.158120 1.090760 2.048756 2.397362 2.691133 3.025086 + H ( 9) 2.763133 2.046815 1.013873 3.367390 3.622679 2.475155 + H ( 10) 2.718994 2.038359 1.013368 2.792611 3.764319 2.791329 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740713 + H ( 9) 2.412560 2.908009 + H ( 10) 2.931894 2.364913 1.621469 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22284 Cartesian) + Smallest overlap matrix eigenvalue = 8.29E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0747909606 3.47E-02 + 2 -134.9338901389 1.34E-02 + 3 -135.0987777524 3.98E-03 + 4 -135.1207858030 2.87E-03 + 5 -135.1502271338 2.90E-04 + 6 -135.1505335836 5.83E-05 + 7 -135.1505483426 8.42E-06 + 8 -135.1505486815 3.05E-06 + 9 -135.1505487177 8.87E-07 + 10 -135.1505487217 1.12E-07 + 11 -135.1505487218 2.85E-08 + 12 -135.1505487217 6.56E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.33 s wall 25.47 s + SCF energy in the final basis set = -135.1505487217 + Total energy in the final basis set = -135.1505487217 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.474 -0.422 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.143 0.164 0.179 0.221 + 0.258 0.294 0.312 0.345 0.365 0.375 0.416 0.450 + 0.467 0.485 0.505 0.515 0.523 0.532 0.546 0.586 + 0.600 0.610 0.623 0.663 0.768 0.786 0.834 0.884 + 0.892 0.923 0.983 1.009 1.019 1.043 1.094 1.096 + 1.117 1.151 1.184 1.215 1.237 1.240 1.257 1.280 + 1.314 1.329 1.340 1.366 1.402 1.424 1.459 1.489 + 1.562 1.568 1.599 1.628 1.687 1.743 1.838 1.864 + 2.223 2.251 2.321 2.353 2.396 2.450 2.493 2.545 + 2.604 2.657 2.670 2.676 2.798 2.827 2.847 2.857 + 2.883 2.922 2.951 2.977 3.000 3.014 3.028 3.067 + 3.093 3.125 3.151 3.200 3.233 3.259 3.278 3.320 + 3.324 3.345 3.352 3.401 3.426 3.440 3.467 3.490 + 3.495 3.534 3.550 3.591 3.650 3.660 3.681 3.714 + 3.733 3.778 3.801 3.820 3.853 3.890 3.897 3.925 + 3.949 3.971 4.004 4.041 4.067 4.080 4.112 4.120 + 4.152 4.165 4.208 4.246 4.275 4.303 4.323 4.354 + 4.395 4.452 4.470 4.674 4.698 4.739 4.754 4.822 + 4.864 4.897 4.903 4.913 4.946 5.039 5.104 5.120 + 5.155 5.197 5.276 5.292 5.331 5.362 5.389 5.428 + 5.513 5.551 5.668 5.735 5.766 5.808 5.819 5.873 + 6.037 6.073 6.133 6.728 11.911 12.722 13.415 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.474 -0.422 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.143 0.164 0.179 0.221 + 0.258 0.294 0.312 0.345 0.365 0.375 0.416 0.450 + 0.467 0.485 0.505 0.515 0.523 0.532 0.546 0.586 + 0.600 0.610 0.623 0.663 0.768 0.786 0.834 0.884 + 0.892 0.923 0.983 1.009 1.019 1.043 1.094 1.096 + 1.117 1.151 1.184 1.215 1.237 1.240 1.257 1.280 + 1.314 1.329 1.340 1.366 1.402 1.424 1.459 1.489 + 1.562 1.568 1.599 1.628 1.687 1.743 1.838 1.864 + 2.223 2.251 2.321 2.353 2.396 2.450 2.493 2.545 + 2.604 2.657 2.670 2.676 2.798 2.827 2.847 2.857 + 2.883 2.922 2.951 2.977 3.000 3.014 3.028 3.067 + 3.093 3.125 3.151 3.200 3.233 3.259 3.278 3.320 + 3.324 3.345 3.352 3.401 3.426 3.440 3.467 3.490 + 3.495 3.534 3.550 3.591 3.650 3.660 3.681 3.714 + 3.733 3.778 3.801 3.820 3.853 3.890 3.897 3.925 + 3.949 3.971 4.004 4.041 4.067 4.080 4.112 4.120 + 4.152 4.165 4.208 4.246 4.275 4.303 4.323 4.354 + 4.395 4.452 4.470 4.674 4.698 4.739 4.754 4.822 + 4.864 4.897 4.903 4.913 4.946 5.039 5.104 5.120 + 5.155 5.197 5.276 5.292 5.331 5.362 5.389 5.428 + 5.513 5.551 5.668 5.735 5.766 5.808 5.819 5.873 + 6.037 6.073 6.133 6.728 11.911 12.722 13.415 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327942 0.000000 + 2 C -0.121229 0.000000 + 3 N -0.422059 0.000000 + 4 H 0.107128 0.000000 + 5 H 0.100341 0.000000 + 6 H 0.095925 0.000000 + 7 H 0.114228 0.000000 + 8 H 0.111283 0.000000 + 9 H 0.170430 0.000000 + 10 H 0.171894 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9859 Y -0.8060 Z 0.1451 + Tot 1.2817 + Quadrupole Moments (Debye-Ang) + XX -24.3533 XY 2.1953 YY -20.2101 + XZ -0.0252 YZ -0.0802 ZZ -19.1732 + Octopole Moments (Debye-Ang^2) + XXX 3.8618 XXY -3.4081 XYY -2.5470 + YYY -1.7890 XXZ -0.8917 XYZ 0.0603 + YYZ -0.1447 XZZ -2.1573 YZZ -0.4010 + ZZZ 2.1398 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.1604 XXXY 11.3963 XXYY -38.7443 + XYYY 6.2789 YYYY -57.9333 XXXZ 9.5514 + XXYZ 0.5455 XYYZ 3.4729 YYYZ 5.2144 + XXZZ -34.2960 XYZZ 2.7582 YYZZ -17.4341 + XZZZ 7.4084 YZZZ 1.9460 ZZZZ -41.8428 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0040734 -0.0017634 0.0001032 -0.0010307 -0.0010037 -0.0006015 + 2 0.0055131 -0.0029983 0.0007338 -0.0019902 -0.0019422 -0.0000653 + 3 -0.0003431 -0.0050480 0.0018518 0.0005366 -0.0019851 0.0029238 + 7 8 9 10 + 1 0.0019235 -0.0016677 -0.0002135 0.0001804 + 2 0.0022412 -0.0013157 -0.0001448 -0.0000315 + 3 0.0003513 0.0021184 -0.0001950 -0.0002105 + Max gradient component = 5.513E-03 + RMS gradient = 2.079E-03 + Gradient time: CPU 6.05 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2340653350 -0.2741372696 -0.0705524934 + 2 C -0.0583143251 0.5347373849 -0.2178000150 + 3 N -1.2684655498 -0.1205047976 0.2724982277 + 4 H 1.6276090382 -0.2146997959 0.9443247503 + 5 H 2.0045204746 0.0277557139 -0.7787890558 + 6 H 1.0190622097 -1.3306076317 -0.2445507581 + 7 H -0.2054157923 0.8256410146 -1.2577099302 + 8 H 0.0263367030 1.4655951463 0.3444231473 + 9 H -1.4315380760 -0.9829627881 -0.2349575849 + 10 H -1.1438631642 -0.3824194440 1.2434714527 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150548722 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -80.000 -80.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.020196 0.045033 0.072108 0.075179 0.081170 0.083012 + 0.115038 0.144695 0.159597 0.160000 0.192213 0.236228 + 0.291377 0.347125 0.347618 0.348085 0.348394 0.365779 + 0.369018 0.453736 0.458187 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00113291 + Step Taken. Stepsize is 0.229475 + + Maximum Tolerance Cnvgd? + Gradient 0.003658 0.000300 NO + Displacement 0.167792 0.001200 NO + Energy change -0.000554 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.184538 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2272906404 -0.2851101437 -0.0687454140 + 2 C -0.0562877382 0.5338341342 -0.2103475052 + 3 N -1.2700280784 -0.1163113823 0.2756671206 + 4 H 1.6143339380 -0.2304711298 0.9489834966 + 5 H 2.0080475169 0.0607929178 -0.7438229577 + 6 H 1.0365869511 -1.3378810905 -0.2950214210 + 7 H -0.2268288720 0.7949404615 -1.2543165823 + 8 H 0.0545952477 1.4809339366 0.3209070608 + 9 H -1.4261255421 -0.9840484983 -0.2240091995 + 10 H -1.1575872103 -0.3682816726 1.2510631422 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9375792620 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.529148 + N ( 3) 2.526601 1.460159 + H ( 4) 1.090211 2.172369 2.964107 + H ( 5) 1.088559 2.183997 3.437514 1.762226 + H ( 6) 1.093570 2.169070 2.671777 1.762866 1.761093 + H ( 7) 2.164845 1.089556 2.063854 3.048915 2.407125 2.658081 + H ( 8) 2.155448 1.091570 2.075540 2.399202 2.639399 3.047851 + H ( 9) 2.748316 2.044654 1.013415 3.344874 3.627043 2.489014 + H ( 10) 2.726986 2.040195 1.013671 2.791736 3.766287 2.853927 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741010 + H ( 9) 2.380052 2.926706 + H ( 10) 2.914846 2.398786 1.620839 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.45E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0778755290 3.48E-02 + 2 -134.9348412923 1.34E-02 + 3 -135.0994857952 3.98E-03 + 4 -135.1214423426 2.87E-03 + 5 -135.1509466270 2.88E-04 + 6 -135.1512475018 5.85E-05 + 7 -135.1512623489 8.39E-06 + 8 -135.1512626848 3.01E-06 + 9 -135.1512627199 8.87E-07 + 10 -135.1512627239 1.09E-07 + 11 -135.1512627240 2.66E-08 + 12 -135.1512627240 5.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 26.16 s + SCF energy in the final basis set = -135.1512627240 + Total energy in the final basis set = -135.1512627240 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.474 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.144 0.165 0.178 0.220 + 0.259 0.292 0.312 0.346 0.366 0.372 0.418 0.450 + 0.468 0.485 0.505 0.514 0.524 0.533 0.547 0.586 + 0.598 0.614 0.626 0.665 0.764 0.786 0.829 0.878 + 0.885 0.930 0.981 1.011 1.019 1.044 1.095 1.098 + 1.120 1.151 1.190 1.209 1.232 1.241 1.252 1.291 + 1.312 1.326 1.342 1.368 1.405 1.423 1.459 1.493 + 1.566 1.570 1.599 1.625 1.688 1.746 1.839 1.867 + 2.225 2.252 2.324 2.348 2.401 2.444 2.489 2.545 + 2.602 2.654 2.674 2.682 2.795 2.824 2.842 2.860 + 2.881 2.918 2.947 2.975 3.000 3.011 3.041 3.071 + 3.095 3.126 3.147 3.201 3.227 3.265 3.271 3.314 + 3.330 3.338 3.356 3.402 3.426 3.438 3.469 3.494 + 3.499 3.535 3.548 3.609 3.644 3.659 3.680 3.724 + 3.735 3.780 3.803 3.820 3.855 3.889 3.897 3.924 + 3.943 3.968 4.005 4.040 4.067 4.074 4.103 4.113 + 4.159 4.171 4.201 4.250 4.270 4.309 4.324 4.354 + 4.388 4.455 4.474 4.677 4.702 4.740 4.770 4.818 + 4.854 4.880 4.893 4.921 4.957 5.033 5.112 5.121 + 5.157 5.213 5.268 5.298 5.332 5.359 5.379 5.429 + 5.511 5.551 5.667 5.749 5.763 5.801 5.818 5.874 + 6.042 6.073 6.134 6.727 11.975 12.746 13.403 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.474 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.144 0.165 0.178 0.220 + 0.259 0.292 0.312 0.346 0.366 0.372 0.418 0.450 + 0.468 0.485 0.505 0.514 0.524 0.533 0.547 0.586 + 0.598 0.614 0.626 0.665 0.764 0.786 0.829 0.878 + 0.885 0.930 0.981 1.011 1.019 1.044 1.095 1.098 + 1.120 1.151 1.190 1.209 1.232 1.241 1.252 1.291 + 1.312 1.326 1.342 1.368 1.405 1.423 1.459 1.493 + 1.566 1.570 1.599 1.625 1.688 1.746 1.839 1.867 + 2.225 2.252 2.324 2.348 2.401 2.444 2.489 2.545 + 2.602 2.654 2.674 2.682 2.795 2.824 2.842 2.860 + 2.881 2.918 2.947 2.975 3.000 3.011 3.041 3.071 + 3.095 3.126 3.147 3.201 3.227 3.265 3.271 3.314 + 3.330 3.338 3.356 3.402 3.426 3.438 3.469 3.494 + 3.499 3.535 3.548 3.609 3.644 3.659 3.680 3.724 + 3.735 3.780 3.803 3.820 3.855 3.889 3.897 3.924 + 3.943 3.968 4.005 4.040 4.067 4.074 4.103 4.113 + 4.159 4.171 4.201 4.250 4.270 4.309 4.324 4.354 + 4.388 4.455 4.474 4.677 4.702 4.740 4.770 4.818 + 4.854 4.880 4.893 4.921 4.957 5.033 5.112 5.121 + 5.157 5.213 5.268 5.298 5.332 5.359 5.379 5.429 + 5.511 5.551 5.667 5.749 5.763 5.801 5.818 5.874 + 6.042 6.073 6.134 6.727 11.975 12.746 13.403 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325574 0.000000 + 2 C -0.123945 0.000000 + 3 N -0.421469 0.000000 + 4 H 0.105642 0.000000 + 5 H 0.099577 0.000000 + 6 H 0.097080 0.000000 + 7 H 0.114341 0.000000 + 8 H 0.112640 0.000000 + 9 H 0.171463 0.000000 + 10 H 0.170246 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9929 Y -0.7946 Z 0.1584 + Tot 1.2816 + Quadrupole Moments (Debye-Ang) + XX -24.3322 XY 2.2387 YY -20.1459 + XZ -0.0215 YZ 0.0041 ZZ -19.2445 + Octopole Moments (Debye-Ang^2) + XXX 3.9843 XXY -3.3182 XYY -2.4148 + YYY -1.6707 XXZ -0.7946 XYZ 0.1213 + YYZ -0.2573 XZZ -2.2665 YZZ -0.4114 + ZZZ 2.0844 + Hexadecapole Moments (Debye-Ang^3) + XXXX -192.9232 XXXY 11.7910 XXYY -38.6271 + XYYY 6.4784 YYYY -57.7298 XXXZ 9.6226 + XXYZ 0.4825 XYYZ 3.4140 YYYZ 5.2532 + XXZZ -34.3524 XYZZ 2.7804 YYZZ -17.5452 + XZZZ 7.5339 YZZZ 1.9116 ZZZZ -41.8352 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0009779 0.0000778 0.0001417 0.0002832 -0.0012339 -0.0002024 + 2 0.0019529 0.0004821 -0.0011750 0.0010912 -0.0015020 -0.0017152 + 3 0.0003123 0.0005356 -0.0028267 -0.0002317 -0.0004252 0.0008358 + 7 8 9 10 + 1 -0.0007687 0.0007817 -0.0004656 0.0004084 + 2 0.0006596 0.0003510 -0.0002383 0.0000936 + 3 0.0011670 0.0006586 0.0001421 -0.0001678 + Max gradient component = 2.827E-03 + RMS gradient = 9.627E-04 + Gradient time: CPU 6.03 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2272906404 -0.2851101437 -0.0687454140 + 2 C -0.0562877382 0.5338341342 -0.2103475052 + 3 N -1.2700280784 -0.1163113823 0.2756671206 + 4 H 1.6143339380 -0.2304711298 0.9489834966 + 5 H 2.0080475169 0.0607929178 -0.7438229577 + 6 H 1.0365869511 -1.3378810905 -0.2950214210 + 7 H -0.2268288720 0.7949404615 -1.2543165823 + 8 H 0.0545952477 1.4809339366 0.3209070608 + 9 H -1.4261255421 -0.9840484983 -0.2240091995 + 10 H -1.1575872103 -0.3682816726 1.2510631422 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151262724 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -80.000 -80.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014074 0.045044 0.072109 0.075035 0.081173 0.083015 + 0.115054 0.149650 0.159949 0.160000 0.161648 0.195311 + 0.240757 0.291455 0.347130 0.347680 0.348107 0.348396 + 0.367135 0.379915 0.453737 0.458427 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00024427 + Step Taken. Stepsize is 0.114526 + + Maximum Tolerance Cnvgd? + Gradient 0.001891 0.000300 NO + Displacement 0.078777 0.001200 NO + Energy change -0.000714 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.101870 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2244409388 -0.2921817543 -0.0685292050 + 2 C -0.0555176444 0.5315095875 -0.2062559282 + 3 N -1.2732681344 -0.1127353266 0.2790658923 + 4 H 1.6145845423 -0.2426767029 0.9485296260 + 5 H 2.0090565877 0.0817988973 -0.7260673392 + 6 H 1.0458549079 -1.3383431575 -0.3243470165 + 7 H -0.2256316985 0.7767590974 -1.2553999253 + 8 H 0.0594237700 1.4852072476 0.3103673649 + 9 H -1.4241553451 -0.9846028962 -0.2147605859 + 10 H -1.1707910712 -0.3563374596 1.2577548575 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9207887266 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528310 + N ( 3) 2.528156 1.460652 + H ( 4) 1.090446 2.173047 2.967282 + H ( 5) 1.089881 2.175985 3.438283 1.750762 + H ( 6) 1.091691 2.173319 2.691571 1.773176 1.762368 + H ( 7) 2.157315 1.090775 2.059934 3.046793 2.399374 2.637650 + H ( 8) 2.158689 1.090711 2.080978 2.410676 2.616261 3.057506 + H ( 9) 2.741513 2.042508 1.013304 3.337310 3.631197 2.497617 + H ( 10) 2.738664 2.043388 1.013743 2.804792 3.773453 2.894979 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742063 + H ( 9) 2.371030 2.928605 + H ( 10) 2.914306 2.408788 1.620868 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.52E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0781556448 3.48E-02 + 2 -134.9349630907 1.34E-02 + 3 -135.0996163332 3.98E-03 + 4 -135.1215688469 2.87E-03 + 5 -135.1511003200 2.88E-04 + 6 -135.1514014442 5.86E-05 + 7 -135.1514163199 8.40E-06 + 8 -135.1514166563 3.02E-06 + 9 -135.1514166915 8.87E-07 + 10 -135.1514166955 1.08E-07 + 11 -135.1514166956 2.62E-08 + 12 -135.1514166955 5.30E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 26.52 s + SCF energy in the final basis set = -135.1514166955 + Total energy in the final basis set = -135.1514166955 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.569 -0.505 + -0.479 -0.474 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.219 + 0.259 0.292 0.312 0.346 0.366 0.371 0.419 0.449 + 0.468 0.485 0.505 0.513 0.525 0.534 0.546 0.586 + 0.597 0.616 0.629 0.665 0.763 0.785 0.827 0.874 + 0.881 0.932 0.979 1.012 1.020 1.044 1.095 1.099 + 1.122 1.151 1.191 1.205 1.229 1.240 1.251 1.296 + 1.312 1.326 1.342 1.369 1.407 1.422 1.457 1.496 + 1.564 1.575 1.599 1.624 1.688 1.748 1.840 1.868 + 2.225 2.253 2.324 2.348 2.404 2.440 2.487 2.546 + 2.601 2.653 2.675 2.682 2.793 2.822 2.839 2.861 + 2.881 2.918 2.944 2.975 2.999 3.012 3.047 3.072 + 3.097 3.125 3.146 3.202 3.225 3.265 3.271 3.312 + 3.331 3.335 3.356 3.401 3.428 3.437 3.470 3.495 + 3.502 3.535 3.550 3.615 3.643 3.657 3.682 3.724 + 3.740 3.784 3.803 3.822 3.854 3.886 3.899 3.922 + 3.938 3.967 4.004 4.041 4.063 4.070 4.102 4.112 + 4.164 4.175 4.197 4.250 4.267 4.312 4.321 4.353 + 4.384 4.457 4.473 4.679 4.705 4.742 4.775 4.815 + 4.852 4.866 4.893 4.928 4.960 5.032 5.109 5.121 + 5.162 5.221 5.263 5.305 5.334 5.357 5.377 5.430 + 5.513 5.551 5.666 5.751 5.765 5.795 5.819 5.875 + 6.041 6.072 6.135 6.726 11.999 12.758 13.394 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.569 -0.505 + -0.479 -0.474 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.219 + 0.259 0.292 0.312 0.346 0.366 0.371 0.419 0.449 + 0.468 0.485 0.505 0.513 0.525 0.534 0.546 0.586 + 0.597 0.616 0.629 0.665 0.763 0.785 0.827 0.874 + 0.881 0.932 0.979 1.012 1.020 1.044 1.095 1.099 + 1.122 1.151 1.191 1.205 1.229 1.240 1.251 1.296 + 1.312 1.326 1.342 1.369 1.407 1.422 1.457 1.496 + 1.564 1.575 1.599 1.624 1.688 1.748 1.840 1.868 + 2.225 2.253 2.324 2.348 2.404 2.440 2.487 2.546 + 2.601 2.653 2.675 2.682 2.793 2.822 2.839 2.861 + 2.881 2.918 2.944 2.975 2.999 3.012 3.047 3.072 + 3.097 3.125 3.146 3.202 3.225 3.265 3.271 3.312 + 3.331 3.335 3.356 3.401 3.428 3.437 3.470 3.495 + 3.502 3.535 3.550 3.615 3.643 3.657 3.682 3.724 + 3.740 3.784 3.803 3.822 3.854 3.886 3.899 3.922 + 3.938 3.967 4.004 4.041 4.063 4.070 4.102 4.112 + 4.164 4.175 4.197 4.250 4.267 4.312 4.321 4.353 + 4.384 4.457 4.473 4.679 4.705 4.742 4.775 4.815 + 4.852 4.866 4.893 4.928 4.960 5.032 5.109 5.121 + 5.162 5.221 5.263 5.305 5.334 5.357 5.377 5.430 + 5.513 5.551 5.666 5.751 5.765 5.795 5.819 5.875 + 6.041 6.072 6.135 6.726 11.999 12.758 13.394 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324315 0.000000 + 2 C -0.125335 0.000000 + 3 N -0.421296 0.000000 + 4 H 0.104662 0.000000 + 5 H 0.098372 0.000000 + 6 H 0.098714 0.000000 + 7 H 0.113889 0.000000 + 8 H 0.113923 0.000000 + 9 H 0.171368 0.000000 + 10 H 0.170018 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9959 Y -0.7897 Z 0.1718 + Tot 1.2825 + Quadrupole Moments (Debye-Ang) + XX -24.3238 XY 2.2575 YY -20.1216 + XZ -0.0531 YZ 0.0501 ZZ -19.2686 + Octopole Moments (Debye-Ang^2) + XXX 4.0898 XXY -3.2676 XYY -2.3381 + YYY -1.5936 XXZ -0.6703 XYZ 0.1343 + YYZ -0.3210 XZZ -2.3258 YZZ -0.4023 + ZZZ 2.0564 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.2555 XXXY 12.0796 XXYY -38.6286 + XYYY 6.6053 YYYY -57.4895 XXXZ 9.7960 + XXYZ 0.4307 XYYZ 3.3986 YYYZ 5.2655 + XXZZ -34.4379 XYZZ 2.8129 YYZZ -17.5829 + XZZZ 7.6552 YZZZ 1.8829 ZZZZ -41.8798 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0017141 0.0010190 -0.0001696 0.0014273 -0.0005218 0.0000628 + 2 -0.0022373 0.0022282 -0.0014534 0.0026991 -0.0005911 -0.0009432 + 3 0.0001518 0.0031661 -0.0032571 -0.0007054 0.0001071 0.0001496 + 7 8 9 10 + 1 -0.0007620 0.0007479 -0.0002791 0.0001896 + 2 0.0000499 0.0004168 -0.0001757 0.0000066 + 3 0.0004862 -0.0000352 0.0000327 -0.0000959 + Max gradient component = 3.257E-03 + RMS gradient = 1.289E-03 + Gradient time: CPU 6.01 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2244409388 -0.2921817543 -0.0685292050 + 2 C -0.0555176444 0.5315095875 -0.2062559282 + 3 N -1.2732681344 -0.1127353266 0.2790658923 + 4 H 1.6145845423 -0.2426767029 0.9485296260 + 5 H 2.0090565877 0.0817988973 -0.7260673392 + 6 H 1.0458549079 -1.3383431575 -0.3243470165 + 7 H -0.2256316985 0.7767590974 -1.2553999253 + 8 H 0.0594237700 1.4852072476 0.3103673649 + 9 H -1.4241553451 -0.9846028962 -0.2147605859 + 10 H -1.1707910712 -0.3563374596 1.2577548575 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151416696 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -80.000 -80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013212 0.045123 0.072108 0.074297 0.081165 0.083173 + 0.114966 0.142826 0.158791 0.159968 0.160000 0.160039 + 0.188236 0.230160 0.291472 0.347223 0.347575 0.348006 + 0.348397 0.356204 0.368009 0.453748 0.457255 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004638 + Step Taken. Stepsize is 0.035032 + + Maximum Tolerance Cnvgd? + Gradient 0.001398 0.000300 NO + Displacement 0.019095 0.001200 NO + Energy change -0.000154 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.042317 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2242382188 -0.2946533791 -0.0683748412 + 2 C -0.0553778742 0.5296781890 -0.2047675778 + 3 N -1.2754683074 -0.1109967584 0.2802140245 + 4 H 1.6187368451 -0.2485382464 0.9473192106 + 5 H 2.0088259071 0.0900136543 -0.7214151383 + 6 H 1.0483033258 -1.3370891427 -0.3348487115 + 7 H -0.2198247256 0.7699297278 -1.2565768891 + 8 H 0.0560420297 1.4847877589 0.3084281991 + 9 H -1.4236682984 -0.9850955682 -0.2102325314 + 10 H -1.1778102678 -0.3496387023 1.2606119956 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9045491514 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528248 + N ( 3) 2.530568 1.460922 + H ( 4) 1.090592 2.176140 2.973276 + H ( 5) 1.090875 2.172825 3.439514 1.746843 + H ( 6) 1.090245 2.172522 2.698429 1.776033 1.763139 + H ( 7) 2.151855 1.091360 2.062072 3.045446 2.390725 2.626264 + H ( 8) 2.161729 1.089963 2.078520 2.419631 2.611386 3.059637 + H ( 9) 2.740117 2.041271 1.013188 3.337465 3.633068 2.500014 + H ( 10) 2.745736 2.044600 1.013739 2.815857 3.778409 2.911380 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742517 + H ( 9) 2.371537 2.925556 + H ( 10) 2.916746 2.407107 1.620998 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.54E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0781433926 3.48E-02 + 2 -134.9349655296 1.34E-02 + 3 -135.0996513630 3.98E-03 + 4 -135.1216038951 2.87E-03 + 5 -135.1511258830 2.88E-04 + 6 -135.1514281254 5.86E-05 + 7 -135.1514429873 8.42E-06 + 8 -135.1514433241 3.03E-06 + 9 -135.1514433595 8.87E-07 + 10 -135.1514433635 1.08E-07 + 11 -135.1514433636 2.63E-08 + 12 -135.1514433636 5.24E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 26.29 s + SCF energy in the final basis set = -135.1514433636 + Total energy in the final basis set = -135.1514433636 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.312 0.345 0.366 0.371 0.419 0.449 + 0.468 0.485 0.505 0.512 0.525 0.535 0.546 0.586 + 0.597 0.617 0.631 0.665 0.763 0.785 0.827 0.872 + 0.880 0.933 0.978 1.012 1.021 1.044 1.095 1.100 + 1.123 1.151 1.191 1.204 1.227 1.240 1.250 1.298 + 1.312 1.327 1.341 1.369 1.407 1.422 1.456 1.498 + 1.563 1.577 1.599 1.623 1.688 1.748 1.841 1.869 + 2.225 2.254 2.323 2.348 2.404 2.438 2.487 2.546 + 2.600 2.654 2.675 2.681 2.792 2.821 2.838 2.861 + 2.882 2.918 2.943 2.975 2.999 3.012 3.048 3.072 + 3.097 3.124 3.147 3.202 3.224 3.265 3.271 3.312 + 3.331 3.334 3.355 3.401 3.428 3.436 3.472 3.495 + 3.502 3.533 3.552 3.615 3.642 3.657 3.683 3.722 + 3.742 3.786 3.803 3.823 3.854 3.886 3.899 3.922 + 3.935 3.967 4.003 4.042 4.062 4.069 4.103 4.112 + 4.164 4.177 4.194 4.250 4.267 4.313 4.320 4.353 + 4.383 4.458 4.472 4.680 4.707 4.743 4.776 4.815 + 4.852 4.862 4.895 4.931 4.961 5.032 5.107 5.121 + 5.164 5.223 5.262 5.308 5.335 5.357 5.377 5.431 + 5.514 5.550 5.666 5.751 5.766 5.793 5.819 5.875 + 6.041 6.071 6.136 6.725 12.005 12.763 13.390 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.312 0.345 0.366 0.371 0.419 0.449 + 0.468 0.485 0.505 0.512 0.525 0.535 0.546 0.586 + 0.597 0.617 0.631 0.665 0.763 0.785 0.827 0.872 + 0.880 0.933 0.978 1.012 1.021 1.044 1.095 1.100 + 1.123 1.151 1.191 1.204 1.227 1.240 1.250 1.298 + 1.312 1.327 1.341 1.369 1.407 1.422 1.456 1.498 + 1.563 1.577 1.599 1.623 1.688 1.748 1.841 1.869 + 2.225 2.254 2.323 2.348 2.404 2.438 2.487 2.546 + 2.600 2.654 2.675 2.681 2.792 2.821 2.838 2.861 + 2.882 2.918 2.943 2.975 2.999 3.012 3.048 3.072 + 3.097 3.124 3.147 3.202 3.224 3.265 3.271 3.312 + 3.331 3.334 3.355 3.401 3.428 3.436 3.472 3.495 + 3.502 3.533 3.552 3.615 3.642 3.657 3.683 3.722 + 3.742 3.786 3.803 3.823 3.854 3.886 3.899 3.922 + 3.935 3.967 4.003 4.042 4.062 4.069 4.103 4.112 + 4.164 4.177 4.194 4.250 4.267 4.313 4.320 4.353 + 4.383 4.458 4.472 4.680 4.707 4.743 4.776 4.815 + 4.852 4.862 4.895 4.931 4.961 5.032 5.107 5.121 + 5.164 5.223 5.262 5.308 5.335 5.357 5.377 5.431 + 5.514 5.550 5.666 5.751 5.766 5.793 5.819 5.875 + 6.041 6.071 6.136 6.725 12.005 12.763 13.390 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323744 0.000000 + 2 C -0.125794 0.000000 + 3 N -0.421242 0.000000 + 4 H 0.104308 0.000000 + 5 H 0.097753 0.000000 + 6 H 0.099402 0.000000 + 7 H 0.113640 0.000000 + 8 H 0.114428 0.000000 + 9 H 0.171060 0.000000 + 10 H 0.170188 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9964 Y -0.7882 Z 0.1800 + Tot 1.2832 + Quadrupole Moments (Debye-Ang) + XX -24.3212 XY 2.2602 YY -20.1199 + XZ -0.0802 YZ 0.0671 ZZ -19.2693 + Octopole Moments (Debye-Ang^2) + XXX 4.1404 XXY -3.2469 XYY -2.3174 + YYY -1.5630 XXZ -0.5923 XYZ 0.1258 + YYZ -0.3412 XZZ -2.3448 YZZ -0.3893 + ZZZ 2.0484 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.5918 XXXY 12.2051 XXYY -38.6656 + XYYY 6.6592 YYYY -57.3456 XXXZ 9.8767 + XXYZ 0.4028 XYYZ 3.3980 YYYZ 5.2608 + XXZZ -34.4823 XYZZ 2.8284 YYZZ -17.5818 + XZZZ 7.6985 YZZZ 1.8658 ZZZZ -41.8924 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0027787 0.0012337 -0.0004468 0.0020102 -0.0000401 0.0000604 + 2 -0.0042056 0.0025317 -0.0012193 0.0031422 -0.0000712 -0.0001249 + 3 -0.0000089 0.0036654 -0.0027416 -0.0008702 0.0001606 0.0000679 + 7 8 9 10 + 1 -0.0001954 0.0001690 -0.0000707 0.0000585 + 2 -0.0001175 0.0001110 -0.0000068 -0.0000396 + 3 0.0000294 -0.0001839 -0.0000651 -0.0000537 + Max gradient component = 4.206E-03 + RMS gradient = 1.537E-03 + Gradient time: CPU 5.90 s wall 6.57 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2242382188 -0.2946533791 -0.0683748412 + 2 C -0.0553778742 0.5296781890 -0.2047675778 + 3 N -1.2754683074 -0.1109967584 0.2802140245 + 4 H 1.6187368451 -0.2485382464 0.9473192106 + 5 H 2.0088259071 0.0900136543 -0.7214151383 + 6 H 1.0483033258 -1.3370891427 -0.3348487115 + 7 H -0.2198247256 0.7699297278 -1.2565768891 + 8 H 0.0560420297 1.4847877589 0.3084281991 + 9 H -1.4236682984 -0.9850955682 -0.2102325314 + 10 H -1.1778102678 -0.3496387023 1.2606119956 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151443364 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -80.000 -80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014467 0.044201 0.072088 0.073726 0.081158 0.082269 + 0.114717 0.124269 0.156685 0.159990 0.160022 0.160198 + 0.185402 0.223778 0.291456 0.346883 0.347796 0.348215 + 0.348436 0.350622 0.368058 0.453748 0.456729 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000337 + Step Taken. Stepsize is 0.006610 + + Maximum Tolerance Cnvgd? + Gradient 0.000387 0.000300 NO + Displacement 0.004064 0.001200 NO + Energy change -0.000027 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009611 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2245236676 -0.2947496997 -0.0683000495 + 2 C -0.0553377022 0.5292871019 -0.2046383255 + 3 N -1.2758611684 -0.1108804345 0.2799833189 + 4 H 1.6202406997 -0.2496254005 0.9469277907 + 5 H 2.0084519477 0.0908141840 -0.7219969109 + 6 H 1.0481102773 -1.3366347170 -0.3358031992 + 7 H -0.2174449538 0.7696314393 -1.2568668945 + 8 H 0.0541222696 1.4841687394 0.3092009910 + 9 H -1.4231982693 -0.9858618608 -0.2091002983 + 10 H -1.1796099152 -0.3477518192 1.2609513176 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9004010285 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528290 + N ( 3) 2.531212 1.460942 + H ( 4) 1.090558 2.177240 2.975142 + H ( 5) 1.091111 2.172360 3.439674 1.746974 + H ( 6) 1.090048 2.171743 2.698613 1.776041 1.763239 + H ( 7) 2.150552 1.091434 2.063360 3.045108 2.387781 2.624185 + H ( 8) 2.162614 1.089868 2.076991 2.421872 2.612319 3.059571 + H ( 9) 2.740053 2.041259 1.013165 3.337809 3.632976 2.499292 + H ( 10) 2.747649 2.044783 1.013741 2.819114 3.779969 2.913804 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742665 + H ( 9) 2.373481 2.924408 + H ( 10) 2.917827 2.404965 1.620979 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.54E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0780621200 3.48E-02 + 2 -134.9349591081 1.34E-02 + 3 -135.0996549798 3.98E-03 + 4 -135.1216088827 2.87E-03 + 5 -135.1511276653 2.88E-04 + 6 -135.1514302398 5.85E-05 + 7 -135.1514450962 8.42E-06 + 8 -135.1514454331 3.03E-06 + 9 -135.1514454687 8.87E-07 + 10 -135.1514454727 1.08E-07 + 11 -135.1514454728 2.63E-08 + 12 -135.1514454727 5.24E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.00 s wall 26.19 s + SCF energy in the final basis set = -135.1514454727 + Total energy in the final basis set = -135.1514454727 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.312 0.345 0.366 0.372 0.419 0.449 + 0.468 0.485 0.505 0.512 0.525 0.535 0.546 0.586 + 0.597 0.617 0.631 0.665 0.763 0.785 0.828 0.872 + 0.880 0.933 0.978 1.012 1.021 1.044 1.095 1.100 + 1.123 1.151 1.191 1.204 1.227 1.240 1.251 1.298 + 1.312 1.327 1.341 1.369 1.407 1.423 1.456 1.498 + 1.562 1.577 1.599 1.623 1.688 1.748 1.841 1.869 + 2.225 2.253 2.323 2.349 2.404 2.438 2.487 2.546 + 2.600 2.654 2.675 2.680 2.792 2.821 2.838 2.861 + 2.882 2.918 2.944 2.975 2.999 3.012 3.048 3.072 + 3.097 3.124 3.147 3.202 3.224 3.265 3.271 3.312 + 3.331 3.333 3.355 3.401 3.428 3.436 3.472 3.495 + 3.502 3.533 3.553 3.615 3.643 3.657 3.683 3.722 + 3.742 3.787 3.803 3.823 3.854 3.886 3.899 3.922 + 3.934 3.967 4.003 4.042 4.062 4.069 4.103 4.113 + 4.164 4.177 4.194 4.250 4.267 4.313 4.319 4.353 + 4.383 4.459 4.472 4.681 4.707 4.743 4.776 4.815 + 4.852 4.862 4.895 4.931 4.960 5.033 5.107 5.121 + 5.164 5.223 5.262 5.308 5.335 5.357 5.377 5.431 + 5.514 5.550 5.666 5.751 5.766 5.793 5.819 5.875 + 6.041 6.071 6.136 6.725 12.003 12.763 13.390 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.312 0.345 0.366 0.372 0.419 0.449 + 0.468 0.485 0.505 0.512 0.525 0.535 0.546 0.586 + 0.597 0.617 0.631 0.665 0.763 0.785 0.828 0.872 + 0.880 0.933 0.978 1.012 1.021 1.044 1.095 1.100 + 1.123 1.151 1.191 1.204 1.227 1.240 1.251 1.298 + 1.312 1.327 1.341 1.369 1.407 1.423 1.456 1.498 + 1.562 1.577 1.599 1.623 1.688 1.748 1.841 1.869 + 2.225 2.253 2.323 2.349 2.404 2.438 2.487 2.546 + 2.600 2.654 2.675 2.680 2.792 2.821 2.838 2.861 + 2.882 2.918 2.944 2.975 2.999 3.012 3.048 3.072 + 3.097 3.124 3.147 3.202 3.224 3.265 3.271 3.312 + 3.331 3.333 3.355 3.401 3.428 3.436 3.472 3.495 + 3.502 3.533 3.553 3.615 3.643 3.657 3.683 3.722 + 3.742 3.787 3.803 3.823 3.854 3.886 3.899 3.922 + 3.934 3.967 4.003 4.042 4.062 4.069 4.103 4.113 + 4.164 4.177 4.194 4.250 4.267 4.313 4.319 4.353 + 4.383 4.459 4.472 4.681 4.707 4.743 4.776 4.815 + 4.852 4.862 4.895 4.931 4.960 5.033 5.107 5.121 + 5.164 5.223 5.262 5.308 5.335 5.357 5.377 5.431 + 5.514 5.550 5.666 5.751 5.766 5.793 5.819 5.875 + 6.041 6.071 6.136 6.725 12.003 12.763 13.390 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323577 0.000000 + 2 C -0.125781 0.000000 + 3 N -0.421261 0.000000 + 4 H 0.104314 0.000000 + 5 H 0.097635 0.000000 + 6 H 0.099396 0.000000 + 7 H 0.113603 0.000000 + 8 H 0.114445 0.000000 + 9 H 0.170948 0.000000 + 10 H 0.170278 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9959 Y -0.7876 Z 0.1831 + Tot 1.2829 + Quadrupole Moments (Debye-Ang) + XX -24.3223 XY 2.2581 YY -20.1209 + XZ -0.0914 YZ 0.0693 ZZ -19.2661 + Octopole Moments (Debye-Ang^2) + XXX 4.1424 XXY -3.2425 XYY -2.3212 + YYY -1.5610 XXZ -0.5669 XYZ 0.1196 + YYZ -0.3405 XZZ -2.3468 YZZ -0.3827 + ZZZ 2.0530 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.6867 XXXY 12.2120 XXYY -38.6783 + XYYY 6.6653 YYYY -57.3240 XXXZ 9.8707 + XXYZ 0.3967 XYYZ 3.3991 YYYZ 5.2578 + XXZZ -34.4814 XYZZ 2.8274 YYZZ -17.5789 + XZZZ 7.6958 YZZZ 1.8622 ZZZZ -41.8866 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0028414 0.0012102 -0.0004717 0.0020702 0.0000393 0.0000162 + 2 -0.0043772 0.0024297 -0.0010905 0.0031144 0.0000165 0.0000174 + 3 0.0000626 0.0035223 -0.0025340 -0.0008967 0.0000664 0.0000815 + 7 8 9 10 + 1 0.0000274 -0.0000394 -0.0000357 0.0000249 + 2 -0.0001140 0.0000380 0.0000280 -0.0000621 + 3 -0.0000643 -0.0001328 -0.0000711 -0.0000339 + Max gradient component = 4.377E-03 + RMS gradient = 1.524E-03 + Gradient time: CPU 5.94 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2245236676 -0.2947496997 -0.0683000495 + 2 C -0.0553377022 0.5292871019 -0.2046383255 + 3 N -1.2758611684 -0.1108804345 0.2799833189 + 4 H 1.6202406997 -0.2496254005 0.9469277907 + 5 H 2.0084519477 0.0908141840 -0.7219969109 + 6 H 1.0481102773 -1.3366347170 -0.3358031992 + 7 H -0.2174449538 0.7696314393 -1.2568668945 + 8 H 0.0541222696 1.4841687394 0.3092009910 + 9 H -1.4231982693 -0.9858618608 -0.2091002983 + 10 H -1.1796099152 -0.3477518192 1.2609513176 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151445473 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -80.000 -80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014403 0.026837 0.072040 0.074752 0.081008 0.081218 + 0.115026 0.141527 0.158497 0.159998 0.160018 0.160608 + 0.190256 0.227335 0.291440 0.347133 0.347728 0.348001 + 0.348419 0.359364 0.369576 0.453763 0.457134 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000104 + Step Taken. Stepsize is 0.006186 + + Maximum Tolerance Cnvgd? + Gradient 0.000102 0.000300 YES + Displacement 0.003712 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006341 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2246808510 -0.2947608241 -0.0683442268 + 2 C -0.0553132946 0.5291480802 -0.2045928419 + 3 N -1.2759972963 -0.1109917616 0.2795433777 + 4 H 1.6207300763 -0.2502850809 0.9467324572 + 5 H 2.0082531544 0.0910172723 -0.7224369046 + 6 H 1.0480499914 -1.3364456058 -0.3364299360 + 7 H -0.2165156269 0.7699149081 -1.2568703199 + 8 H 0.0533597609 1.4837646519 0.3098872893 + 9 H -1.4222803003 -0.9868886645 -0.2081853417 + 10 H -1.1809704627 -0.3460754428 1.2610541872 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8993169512 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528324 + N ( 3) 2.531440 1.460903 + H ( 4) 1.090511 2.177656 2.975832 + H ( 5) 1.091168 2.172194 3.439633 1.747223 + H ( 6) 1.090035 2.171458 2.698584 1.776010 1.763134 + H ( 7) 2.150157 1.091441 2.063750 3.045020 2.386654 2.623565 + H ( 8) 2.162916 1.089859 2.076381 2.422633 2.612862 3.059529 + H ( 9) 2.739525 2.041318 1.013150 3.337114 3.632478 2.498233 + H ( 10) 2.749016 2.044808 1.013735 2.820904 3.781063 2.915702 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742740 + H ( 9) 2.374862 2.924045 + H ( 10) 2.918142 2.403457 1.620968 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.55E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0780716159 3.48E-02 + 2 -134.9349613094 1.34E-02 + 3 -135.0996570360 3.98E-03 + 4 -135.1216110125 2.87E-03 + 5 -135.1511284511 2.88E-04 + 6 -135.1514311023 5.85E-05 + 7 -135.1514459564 8.42E-06 + 8 -135.1514462933 3.03E-06 + 9 -135.1514463289 8.87E-07 + 10 -135.1514463328 1.08E-07 + 11 -135.1514463330 2.63E-08 + 12 -135.1514463329 5.23E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.04 s wall 26.88 s + SCF energy in the final basis set = -135.1514463329 + Total energy in the final basis set = -135.1514463329 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.312 0.345 0.366 0.372 0.420 0.449 + 0.468 0.485 0.505 0.512 0.525 0.535 0.546 0.586 + 0.597 0.616 0.631 0.665 0.763 0.785 0.828 0.872 + 0.880 0.933 0.978 1.012 1.021 1.045 1.095 1.100 + 1.123 1.151 1.191 1.203 1.227 1.241 1.251 1.298 + 1.312 1.327 1.341 1.369 1.407 1.423 1.456 1.498 + 1.562 1.577 1.599 1.623 1.688 1.748 1.841 1.869 + 2.225 2.253 2.323 2.349 2.404 2.438 2.487 2.546 + 2.600 2.654 2.675 2.680 2.792 2.821 2.838 2.861 + 2.882 2.918 2.944 2.975 2.999 3.012 3.048 3.072 + 3.097 3.124 3.147 3.202 3.224 3.265 3.271 3.312 + 3.332 3.333 3.354 3.401 3.427 3.436 3.472 3.495 + 3.503 3.533 3.553 3.615 3.643 3.657 3.682 3.722 + 3.742 3.787 3.803 3.823 3.854 3.886 3.899 3.922 + 3.934 3.967 4.003 4.042 4.062 4.069 4.103 4.113 + 4.164 4.177 4.194 4.250 4.267 4.313 4.319 4.353 + 4.383 4.459 4.471 4.681 4.707 4.743 4.776 4.815 + 4.852 4.863 4.895 4.931 4.961 5.033 5.107 5.121 + 5.164 5.223 5.262 5.308 5.335 5.357 5.377 5.431 + 5.514 5.550 5.666 5.750 5.766 5.793 5.819 5.875 + 6.041 6.072 6.136 6.725 12.002 12.764 13.389 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.312 0.345 0.366 0.372 0.420 0.449 + 0.468 0.485 0.505 0.512 0.525 0.535 0.546 0.586 + 0.597 0.616 0.631 0.665 0.763 0.785 0.828 0.872 + 0.880 0.933 0.978 1.012 1.021 1.045 1.095 1.100 + 1.123 1.151 1.191 1.203 1.227 1.241 1.251 1.298 + 1.312 1.327 1.341 1.369 1.407 1.423 1.456 1.498 + 1.562 1.577 1.599 1.623 1.688 1.748 1.841 1.869 + 2.225 2.253 2.323 2.349 2.404 2.438 2.487 2.546 + 2.600 2.654 2.675 2.680 2.792 2.821 2.838 2.861 + 2.882 2.918 2.944 2.975 2.999 3.012 3.048 3.072 + 3.097 3.124 3.147 3.202 3.224 3.265 3.271 3.312 + 3.332 3.333 3.354 3.401 3.427 3.436 3.472 3.495 + 3.503 3.533 3.553 3.615 3.643 3.657 3.682 3.722 + 3.742 3.787 3.803 3.823 3.854 3.886 3.899 3.922 + 3.934 3.967 4.003 4.042 4.062 4.069 4.103 4.113 + 4.164 4.177 4.194 4.250 4.267 4.313 4.319 4.353 + 4.383 4.459 4.471 4.681 4.707 4.743 4.776 4.815 + 4.852 4.863 4.895 4.931 4.961 5.033 5.107 5.121 + 5.164 5.223 5.262 5.308 5.335 5.357 5.377 5.431 + 5.514 5.550 5.666 5.750 5.766 5.793 5.819 5.875 + 6.041 6.072 6.136 6.725 12.002 12.764 13.389 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323478 0.000000 + 2 C -0.125773 0.000000 + 3 N -0.421265 0.000000 + 4 H 0.104329 0.000000 + 5 H 0.097606 0.000000 + 6 H 0.099335 0.000000 + 7 H 0.113598 0.000000 + 8 H 0.114435 0.000000 + 9 H 0.170899 0.000000 + 10 H 0.170314 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9957 Y -0.7866 Z 0.1862 + Tot 1.2825 + Quadrupole Moments (Debye-Ang) + XX -24.3240 XY 2.2551 YY -20.1201 + XZ -0.1007 YZ 0.0719 ZZ -19.2641 + Octopole Moments (Debye-Ang^2) + XXX 4.1441 XXY -3.2370 XYY -2.3248 + YYY -1.5606 XXZ -0.5458 XYZ 0.1157 + YYZ -0.3388 XZZ -2.3493 YZZ -0.3765 + ZZZ 2.0622 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.7339 XXXY 12.2040 XXYY -38.6826 + XYYY 6.6700 YYYY -57.3189 XXXZ 9.8471 + XXYZ 0.3946 XYYZ 3.3996 YYYZ 5.2554 + XXZZ -34.4732 XYZZ 2.8225 YYZZ -17.5783 + XZZZ 7.6892 YZZZ 1.8614 ZZZZ -41.8777 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0028111 0.0011811 -0.0004588 0.0020681 0.0000442 0.0000014 + 2 -0.0043704 0.0023773 -0.0010438 0.0030890 0.0000250 0.0000409 + 3 0.0001340 0.0034546 -0.0024915 -0.0009121 0.0000157 0.0000721 + 7 8 9 10 + 1 0.0000933 -0.0001054 -0.0000300 0.0000172 + 2 -0.0001133 0.0000203 0.0000376 -0.0000625 + 3 -0.0000822 -0.0000999 -0.0000646 -0.0000262 + Max gradient component = 4.370E-03 + RMS gradient = 1.508E-03 + Gradient time: CPU 5.98 s wall 6.52 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2246808510 -0.2947608241 -0.0683442268 + 2 C -0.0553132946 0.5291480802 -0.2045928419 + 3 N -1.2759972963 -0.1109917616 0.2795433777 + 4 H 1.6207300763 -0.2502850809 0.9467324572 + 5 H 2.0082531544 0.0910172723 -0.7224369046 + 6 H 1.0480499914 -1.3364456058 -0.3364299360 + 7 H -0.2165156269 0.7699149081 -1.2568703199 + 8 H 0.0533597609 1.4837646519 0.3098872893 + 9 H -1.4222803003 -0.9868886645 -0.2081853417 + 10 H -1.1809704627 -0.3460754428 1.2610541872 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151446333 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -80.000 -80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.006020 0.014882 0.072070 0.074577 0.081183 0.085115 + 0.115004 0.153937 0.159944 0.159991 0.160023 0.172918 + 0.195861 0.253261 0.291554 0.347423 0.347856 0.348316 + 0.348589 0.368384 0.370600 0.453723 0.458876 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000299 + Step Taken. Stepsize is 0.021813 + + Maximum Tolerance Cnvgd? + Gradient 0.000111 0.000300 YES + Displacement 0.012823 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528324 + N ( 3) 2.531440 1.460903 + H ( 4) 1.090511 2.177656 2.975832 + H ( 5) 1.091168 2.172194 3.439633 1.747223 + H ( 6) 1.090035 2.171458 2.698584 1.776010 1.763134 + H ( 7) 2.150157 1.091441 2.063750 3.045020 2.386654 2.623565 + H ( 8) 2.162916 1.089859 2.076381 2.422633 2.612862 3.059529 + H ( 9) 2.739525 2.041318 1.013150 3.337114 3.632478 2.498233 + H ( 10) 2.749016 2.044808 1.013735 2.820904 3.781063 2.915702 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742740 + H ( 9) 2.374862 2.924045 + H ( 10) 2.918142 2.403457 1.620968 + + Final energy is -135.151446332921 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2246808510 -0.2947608241 -0.0683442268 + 2 C -0.0553132946 0.5291480802 -0.2045928419 + 3 N -1.2759972963 -0.1109917616 0.2795433777 + 4 H 1.6207300763 -0.2502850809 0.9467324572 + 5 H 2.0082531544 0.0910172723 -0.7224369046 + 6 H 1.0480499914 -1.3364456058 -0.3364299360 + 7 H -0.2165156269 0.7699149081 -1.2568703199 + 8 H 0.0533597609 1.4837646519 0.3098872893 + 9 H -1.4222803003 -0.9868886645 -0.2081853417 + 10 H -1.1809704627 -0.3460754428 1.2610541872 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089859 +H 1 1.091441 2 106.059090 +N 1 1.460903 2 108.100493 3 114.493709 0 +H 4 1.013150 1 109.872593 2 -177.852452 0 +H 4 1.013735 1 110.129862 2 65.492295 0 +C 1 1.528324 2 110.279572 3 -118.091041 0 +H 7 1.090035 1 110.949391 2 -164.806978 0 +H 7 1.090511 1 111.417584 2 -43.070685 0 +H 7 1.091168 1 110.939932 2 75.308903 0 +$end + +PES scan, value: -80.0000 energy: -135.1514463329 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528324 + N ( 3) 2.531440 1.460903 + H ( 4) 1.090511 2.177656 2.975832 + H ( 5) 1.091168 2.172194 3.439633 1.747223 + H ( 6) 1.090035 2.171458 2.698584 1.776010 1.763134 + H ( 7) 2.150157 1.091441 2.063750 3.045020 2.386654 2.623565 + H ( 8) 2.162916 1.089859 2.076381 2.422633 2.612862 3.059529 + H ( 9) 2.739525 2.041318 1.013150 3.337114 3.632478 2.498233 + H ( 10) 2.749016 2.044808 1.013735 2.820904 3.781063 2.915702 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742740 + H ( 9) 2.374862 2.924045 + H ( 10) 2.918142 2.403457 1.620968 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0780716151 3.48E-02 + 2 -134.9349613086 1.34E-02 + 3 -135.0996570352 3.98E-03 + 4 -135.1216110117 2.87E-03 + 5 -135.1511284503 2.88E-04 + 6 -135.1514311015 5.85E-05 + 7 -135.1514459556 8.42E-06 + 8 -135.1514462925 3.03E-06 + 9 -135.1514463281 8.87E-07 + 10 -135.1514463320 1.08E-07 + 11 -135.1514463322 2.63E-08 + 12 -135.1514463321 5.23E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.02 s wall 24.66 s + SCF energy in the final basis set = -135.1514463321 + Total energy in the final basis set = -135.1514463321 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.312 0.345 0.366 0.372 0.420 0.449 + 0.468 0.485 0.505 0.512 0.525 0.535 0.546 0.586 + 0.597 0.616 0.631 0.665 0.763 0.785 0.828 0.872 + 0.880 0.933 0.978 1.012 1.021 1.045 1.095 1.100 + 1.123 1.151 1.191 1.203 1.227 1.241 1.251 1.298 + 1.312 1.327 1.341 1.369 1.407 1.423 1.456 1.498 + 1.562 1.577 1.599 1.623 1.688 1.748 1.841 1.869 + 2.225 2.253 2.323 2.349 2.404 2.438 2.487 2.546 + 2.600 2.654 2.675 2.680 2.792 2.821 2.838 2.861 + 2.882 2.918 2.944 2.975 2.999 3.012 3.048 3.072 + 3.097 3.124 3.147 3.202 3.224 3.265 3.271 3.312 + 3.332 3.333 3.354 3.401 3.427 3.436 3.472 3.495 + 3.503 3.533 3.553 3.615 3.643 3.657 3.682 3.722 + 3.742 3.787 3.803 3.823 3.854 3.886 3.899 3.922 + 3.934 3.967 4.003 4.042 4.062 4.069 4.103 4.113 + 4.164 4.177 4.194 4.250 4.267 4.313 4.319 4.353 + 4.383 4.459 4.471 4.681 4.707 4.743 4.776 4.815 + 4.852 4.863 4.895 4.931 4.961 5.033 5.107 5.121 + 5.164 5.223 5.262 5.308 5.335 5.357 5.377 5.431 + 5.514 5.550 5.666 5.750 5.766 5.793 5.819 5.875 + 6.041 6.072 6.136 6.725 12.002 12.764 13.389 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.312 0.345 0.366 0.372 0.420 0.449 + 0.468 0.485 0.505 0.512 0.525 0.535 0.546 0.586 + 0.597 0.616 0.631 0.665 0.763 0.785 0.828 0.872 + 0.880 0.933 0.978 1.012 1.021 1.045 1.095 1.100 + 1.123 1.151 1.191 1.203 1.227 1.241 1.251 1.298 + 1.312 1.327 1.341 1.369 1.407 1.423 1.456 1.498 + 1.562 1.577 1.599 1.623 1.688 1.748 1.841 1.869 + 2.225 2.253 2.323 2.349 2.404 2.438 2.487 2.546 + 2.600 2.654 2.675 2.680 2.792 2.821 2.838 2.861 + 2.882 2.918 2.944 2.975 2.999 3.012 3.048 3.072 + 3.097 3.124 3.147 3.202 3.224 3.265 3.271 3.312 + 3.332 3.333 3.354 3.401 3.427 3.436 3.472 3.495 + 3.503 3.533 3.553 3.615 3.643 3.657 3.682 3.722 + 3.742 3.787 3.803 3.823 3.854 3.886 3.899 3.922 + 3.934 3.967 4.003 4.042 4.062 4.069 4.103 4.113 + 4.164 4.177 4.194 4.250 4.267 4.313 4.319 4.353 + 4.383 4.459 4.471 4.681 4.707 4.743 4.776 4.815 + 4.852 4.863 4.895 4.931 4.961 5.033 5.107 5.121 + 5.164 5.223 5.262 5.308 5.335 5.357 5.377 5.431 + 5.514 5.550 5.666 5.750 5.766 5.793 5.819 5.875 + 6.041 6.072 6.136 6.725 12.002 12.764 13.389 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323478 0.000000 + 2 C -0.125773 0.000000 + 3 N -0.421265 0.000000 + 4 H 0.104329 0.000000 + 5 H 0.097606 0.000000 + 6 H 0.099335 0.000000 + 7 H 0.113598 0.000000 + 8 H 0.114435 0.000000 + 9 H 0.170899 0.000000 + 10 H 0.170314 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9957 Y -0.7866 Z 0.1862 + Tot 1.2825 + Quadrupole Moments (Debye-Ang) + XX -24.3240 XY 2.2551 YY -20.1201 + XZ -0.1007 YZ 0.0719 ZZ -19.2641 + Octopole Moments (Debye-Ang^2) + XXX 4.1441 XXY -3.2370 XYY -2.3248 + YYY -1.5606 XXZ -0.5458 XYZ 0.1157 + YYZ -0.3388 XZZ -2.3493 YZZ -0.3765 + ZZZ 2.0622 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.7339 XXXY 12.2040 XXYY -38.6826 + XYYY 6.6700 YYYY -57.3189 XXXZ 9.8471 + XXYZ 0.3946 XYYZ 3.3996 YYYZ 5.2554 + XXZZ -34.4732 XYZZ 2.8225 YYZZ -17.5783 + XZZZ 7.6892 YZZZ 1.8614 ZZZZ -41.8777 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0028111 0.0011811 -0.0004588 0.0020681 0.0000442 0.0000014 + 2 -0.0043704 0.0023773 -0.0010438 0.0030890 0.0000250 0.0000409 + 3 0.0001340 0.0034546 -0.0024915 -0.0009121 0.0000157 0.0000721 + 7 8 9 10 + 1 0.0000933 -0.0001054 -0.0000300 0.0000172 + 2 -0.0001133 0.0000203 0.0000376 -0.0000625 + 3 -0.0000822 -0.0000999 -0.0000646 -0.0000262 + Max gradient component = 4.370E-03 + RMS gradient = 1.508E-03 + Gradient time: CPU 5.98 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2246808510 -0.2947608241 -0.0683442268 + 2 C -0.0553132946 0.5291480802 -0.2045928419 + 3 N -1.2759972963 -0.1109917616 0.2795433777 + 4 H 1.6207300763 -0.2502850809 0.9467324572 + 5 H 2.0082531544 0.0910172723 -0.7224369046 + 6 H 1.0480499914 -1.3364456058 -0.3364299360 + 7 H -0.2165156269 0.7699149081 -1.2568703199 + 8 H 0.0533597609 1.4837646519 0.3098872893 + 9 H -1.4222803003 -0.9868886645 -0.2081853417 + 10 H -1.1809704627 -0.3460754428 1.2610541872 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151446332 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -80.000 -70.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053953 0.071962 0.075497 0.081255 + 0.082985 0.114799 0.136273 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220117 0.295787 0.346467 0.346780 + 0.347537 0.348086 0.348289 0.368516 0.453529 0.454491 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01445082 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01557951 + Step Taken. Stepsize is 0.171974 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171953 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.288970 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2325033494 -0.2757976703 -0.0790477615 + 2 C -0.0609549965 0.5225492490 -0.2383526612 + 3 N -1.2641915449 -0.1096659770 0.2971040479 + 4 H 1.5478152426 -0.3150128744 0.9641420003 + 5 H 2.0445904994 0.1065139800 -0.6994209319 + 6 H 1.0492767428 -1.3109940480 -0.3673493775 + 7 H -0.2018520392 0.7817027455 -1.2891494529 + 8 H 0.0177987146 1.4680176027 0.2980626904 + 9 H -1.4224735151 -0.9968065596 -0.1659475732 + 10 H -1.1385155999 -0.3221089149 1.2803167602 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9457435301 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528323 + N ( 3) 2.530331 1.460886 + H ( 4) 1.090506 2.176154 2.897324 + H ( 5) 1.091105 2.195220 3.462345 1.786592 + H ( 6) 1.090102 2.147356 2.690134 1.735911 1.763590 + H ( 7) 2.154073 1.091415 2.106965 3.056377 2.418711 2.606611 + H ( 8) 2.158382 1.089887 2.032876 2.442091 2.637527 3.038030 + H ( 9) 2.752509 2.041425 1.013158 3.250317 3.677287 2.499765 + H ( 10) 2.733450 2.044735 1.013723 2.704883 3.772962 2.911895 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743134 + H ( 9) 2.431994 2.892239 + H ( 10) 2.949219 2.346580 1.620966 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17784 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0782359436 3.48E-02 + 2 -134.9342375390 1.34E-02 + 3 -135.0991977222 3.99E-03 + 4 -135.1213447725 2.88E-03 + 5 -135.1509329207 2.92E-04 + 6 -135.1512430488 5.84E-05 + 7 -135.1512578405 8.42E-06 + 8 -135.1512581788 3.08E-06 + 9 -135.1512582157 8.86E-07 + 10 -135.1512582196 1.12E-07 + 11 -135.1512582198 2.89E-08 + 12 -135.1512582197 6.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.99 s wall 25.33 s + SCF energy in the final basis set = -135.1512582197 + Total energy in the final basis set = -135.1512582197 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.507 + -0.477 -0.474 -0.423 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.119 0.146 0.165 0.177 0.216 + 0.259 0.293 0.305 0.351 0.364 0.373 0.417 0.449 + 0.468 0.485 0.503 0.515 0.525 0.532 0.549 0.586 + 0.599 0.613 0.631 0.672 0.765 0.789 0.821 0.871 + 0.872 0.935 0.976 1.011 1.021 1.050 1.094 1.100 + 1.124 1.158 1.189 1.204 1.221 1.227 1.250 1.302 + 1.319 1.327 1.342 1.361 1.419 1.426 1.462 1.485 + 1.560 1.569 1.604 1.625 1.687 1.747 1.855 1.876 + 2.236 2.256 2.318 2.343 2.406 2.435 2.486 2.549 + 2.608 2.663 2.668 2.674 2.795 2.815 2.840 2.851 + 2.889 2.921 2.948 2.976 2.993 3.004 3.048 3.076 + 3.099 3.130 3.147 3.207 3.228 3.261 3.269 3.312 + 3.321 3.330 3.356 3.402 3.432 3.443 3.469 3.489 + 3.502 3.521 3.552 3.607 3.647 3.660 3.681 3.722 + 3.738 3.789 3.805 3.820 3.851 3.881 3.898 3.923 + 3.939 3.968 3.997 4.038 4.056 4.083 4.110 4.131 + 4.156 4.185 4.197 4.253 4.266 4.312 4.318 4.358 + 4.378 4.461 4.468 4.681 4.700 4.747 4.752 4.818 + 4.853 4.884 4.892 4.912 4.959 5.039 5.107 5.129 + 5.171 5.214 5.277 5.283 5.333 5.359 5.379 5.446 + 5.519 5.553 5.664 5.725 5.779 5.804 5.820 5.877 + 6.034 6.070 6.144 6.724 12.039 12.751 13.399 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.507 + -0.477 -0.474 -0.423 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.119 0.146 0.165 0.177 0.216 + 0.259 0.293 0.305 0.351 0.364 0.373 0.417 0.449 + 0.468 0.485 0.503 0.515 0.525 0.532 0.549 0.586 + 0.599 0.613 0.631 0.672 0.765 0.789 0.821 0.871 + 0.872 0.935 0.976 1.011 1.021 1.050 1.094 1.100 + 1.124 1.158 1.189 1.204 1.221 1.227 1.250 1.302 + 1.319 1.327 1.342 1.361 1.419 1.426 1.462 1.485 + 1.560 1.569 1.604 1.625 1.687 1.747 1.855 1.876 + 2.236 2.256 2.318 2.343 2.406 2.435 2.486 2.549 + 2.608 2.663 2.668 2.674 2.795 2.815 2.840 2.851 + 2.889 2.921 2.948 2.976 2.993 3.004 3.048 3.076 + 3.099 3.130 3.147 3.207 3.228 3.261 3.269 3.312 + 3.321 3.330 3.356 3.402 3.432 3.443 3.469 3.489 + 3.502 3.521 3.552 3.607 3.647 3.660 3.681 3.722 + 3.738 3.789 3.805 3.820 3.851 3.881 3.898 3.923 + 3.939 3.968 3.997 4.038 4.056 4.083 4.110 4.131 + 4.156 4.185 4.197 4.253 4.266 4.312 4.318 4.358 + 4.378 4.461 4.468 4.681 4.700 4.747 4.752 4.818 + 4.853 4.884 4.892 4.912 4.959 5.039 5.107 5.129 + 5.171 5.214 5.277 5.283 5.333 5.359 5.379 5.446 + 5.519 5.553 5.664 5.725 5.779 5.804 5.820 5.877 + 6.034 6.070 6.144 6.724 12.039 12.751 13.399 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324162 0.000000 + 2 C -0.125613 0.000000 + 3 N -0.420595 0.000000 + 4 H 0.105917 0.000000 + 5 H 0.099192 0.000000 + 6 H 0.096353 0.000000 + 7 H 0.115039 0.000000 + 8 H 0.112248 0.000000 + 9 H 0.169005 0.000000 + 10 H 0.172615 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9824 Y -0.7935 Z 0.1849 + Tot 1.2763 + Quadrupole Moments (Debye-Ang) + XX -24.3580 XY 2.1662 YY -20.2320 + XZ -0.1549 YZ -0.0864 ZZ -19.1513 + Octopole Moments (Debye-Ang^2) + XXX 3.9334 XXY -3.2760 XYY -2.4954 + YYY -1.7613 XXZ -0.7733 XYZ -0.0104 + YYZ -0.1886 XZZ -2.3037 YZZ -0.3797 + ZZZ 2.4935 + Hexadecapole Moments (Debye-Ang^3) + XXXX -192.0592 XXXY 11.9861 XXYY -38.4057 + XYYY 6.6821 YYYY -57.2239 XXXZ 10.1213 + XXYZ 0.3086 XYYZ 3.6570 YYYZ 5.5257 + XXZZ -34.7399 XYZZ 2.6270 YYZZ -17.6094 + XZZZ 8.3254 YZZZ 2.0966 ZZZZ -42.7489 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0041278 -0.0027421 0.0001057 -0.0014027 0.0003737 -0.0010252 + 2 0.0054517 -0.0057340 0.0029655 -0.0028118 -0.0012249 0.0010483 + 3 -0.0002673 -0.0076373 0.0053349 0.0001940 -0.0030529 0.0036601 + 7 8 9 10 + 1 0.0041133 -0.0036134 0.0007929 -0.0007301 + 2 0.0026412 -0.0024268 0.0007112 -0.0006205 + 3 -0.0008860 0.0027037 -0.0004797 0.0004306 + Max gradient component = 7.637E-03 + RMS gradient = 3.015E-03 + Gradient time: CPU 6.00 s wall 6.60 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2325033494 -0.2757976703 -0.0790477615 + 2 C -0.0609549965 0.5225492490 -0.2383526612 + 3 N -1.2641915449 -0.1096659770 0.2971040479 + 4 H 1.5478152426 -0.3150128744 0.9641420003 + 5 H 2.0445904994 0.1065139800 -0.6994209319 + 6 H 1.0492767428 -1.3109940480 -0.3673493775 + 7 H -0.2018520392 0.7817027455 -1.2891494529 + 8 H 0.0177987146 1.4680176027 0.2980626904 + 9 H -1.4224735151 -0.9968065596 -0.1659475732 + 10 H -1.1385155999 -0.3221089149 1.2803167602 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151258220 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -70.148 -70.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.953580 0.044998 0.063336 0.071962 0.075629 0.081265 + 0.082985 0.114832 0.144753 0.159999 0.164687 0.221986 + 0.295888 0.346523 0.347189 0.347540 0.348239 0.350350 + 0.368607 0.453594 0.454595 1.051689 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00006188 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00072672 + Step Taken. Stepsize is 0.088058 + + Maximum Tolerance Cnvgd? + Gradient 0.008867 0.000300 NO + Displacement 0.063338 0.001200 NO + Energy change 0.000188 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.076694 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2291915092 -0.2779933105 -0.0768877130 + 2 C -0.0603597896 0.5250361226 -0.2374396800 + 3 N -1.2622183288 -0.1111503820 0.2949462905 + 4 H 1.5375194198 -0.3219784096 0.9683602545 + 5 H 2.0444075665 0.1141691515 -0.6835385889 + 6 H 1.0545686833 -1.3121589098 -0.3817310507 + 7 H -0.2188999499 0.7753978025 -1.2867189009 + 8 H 0.0338471249 1.4766731395 0.2878740156 + 9 H -1.4236673065 -1.0011479200 -0.1625310527 + 10 H -1.1303920757 -0.3184497514 1.2780241662 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9824307947 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.527605 + N ( 3) 2.524524 1.460353 + H ( 4) 1.090662 2.173616 2.887294 + H ( 5) 1.089217 2.190402 3.455716 1.782114 + H ( 6) 1.092209 2.153874 2.695889 1.742540 1.762181 + H ( 7) 2.161086 1.090322 2.091924 3.061801 2.433847 2.607416 + H ( 8) 2.154241 1.091074 2.049639 2.441155 2.615801 3.044311 + H ( 9) 2.750990 2.047793 1.013631 3.241730 3.680071 2.507275 + H ( 10) 2.721224 2.037908 1.013308 2.685825 3.756892 2.918270 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742128 + H ( 9) 2.423093 2.909778 + H ( 10) 2.933467 2.357608 1.620891 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000004 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0793359504 3.48E-02 + 2 -134.9350272082 1.34E-02 + 3 -135.0997938958 3.99E-03 + 4 -135.1218574534 2.88E-03 + 5 -135.1514659526 2.90E-04 + 6 -135.1517714835 5.85E-05 + 7 -135.1517863152 8.37E-06 + 8 -135.1517866506 3.03E-06 + 9 -135.1517866862 8.86E-07 + 10 -135.1517866901 1.11E-07 + 11 -135.1517866903 2.79E-08 + 12 -135.1517866902 6.26E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.99 s wall 25.77 s + SCF energy in the final basis set = -135.1517866902 + Total energy in the final basis set = -135.1517866902 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.477 -0.474 -0.423 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.119 0.147 0.165 0.178 0.216 + 0.259 0.292 0.305 0.352 0.365 0.371 0.418 0.448 + 0.468 0.485 0.503 0.515 0.525 0.533 0.550 0.586 + 0.598 0.615 0.632 0.673 0.764 0.788 0.819 0.869 + 0.871 0.938 0.976 1.010 1.022 1.051 1.094 1.100 + 1.124 1.160 1.189 1.204 1.219 1.229 1.250 1.302 + 1.319 1.326 1.342 1.361 1.418 1.426 1.462 1.487 + 1.562 1.571 1.604 1.624 1.688 1.748 1.856 1.875 + 2.238 2.258 2.319 2.340 2.409 2.434 2.486 2.547 + 2.607 2.664 2.672 2.673 2.794 2.815 2.840 2.850 + 2.889 2.919 2.946 2.978 2.993 3.003 3.053 3.076 + 3.100 3.131 3.144 3.209 3.226 3.258 3.269 3.315 + 3.320 3.332 3.355 3.401 3.432 3.442 3.470 3.490 + 3.502 3.523 3.550 3.613 3.646 3.660 3.680 3.726 + 3.741 3.788 3.807 3.817 3.851 3.883 3.897 3.922 + 3.940 3.967 3.997 4.037 4.055 4.083 4.111 4.128 + 4.156 4.185 4.196 4.256 4.267 4.313 4.317 4.359 + 4.378 4.463 4.471 4.685 4.699 4.749 4.752 4.818 + 4.848 4.882 4.890 4.915 4.960 5.033 5.106 5.133 + 5.173 5.218 5.276 5.286 5.329 5.358 5.379 5.444 + 5.518 5.554 5.664 5.737 5.775 5.803 5.819 5.877 + 6.036 6.069 6.143 6.724 12.058 12.765 13.400 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.477 -0.474 -0.423 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.119 0.147 0.165 0.178 0.216 + 0.259 0.292 0.305 0.352 0.365 0.371 0.418 0.448 + 0.468 0.485 0.503 0.515 0.525 0.533 0.550 0.586 + 0.598 0.615 0.632 0.673 0.764 0.788 0.819 0.869 + 0.871 0.938 0.976 1.010 1.022 1.051 1.094 1.100 + 1.124 1.160 1.189 1.204 1.219 1.229 1.250 1.302 + 1.319 1.326 1.342 1.361 1.418 1.426 1.462 1.487 + 1.562 1.571 1.604 1.624 1.688 1.748 1.856 1.875 + 2.238 2.258 2.319 2.340 2.409 2.434 2.486 2.547 + 2.607 2.664 2.672 2.673 2.794 2.815 2.840 2.850 + 2.889 2.919 2.946 2.978 2.993 3.003 3.053 3.076 + 3.100 3.131 3.144 3.209 3.226 3.258 3.269 3.315 + 3.320 3.332 3.355 3.401 3.432 3.442 3.470 3.490 + 3.502 3.523 3.550 3.613 3.646 3.660 3.680 3.726 + 3.741 3.788 3.807 3.817 3.851 3.883 3.897 3.922 + 3.940 3.967 3.997 4.037 4.055 4.083 4.111 4.128 + 4.156 4.185 4.196 4.256 4.267 4.313 4.317 4.359 + 4.378 4.463 4.471 4.685 4.699 4.749 4.752 4.818 + 4.848 4.882 4.890 4.915 4.960 5.033 5.106 5.133 + 5.173 5.218 5.276 5.286 5.329 5.358 5.379 5.444 + 5.518 5.554 5.664 5.737 5.775 5.803 5.819 5.877 + 6.036 6.069 6.143 6.724 12.058 12.765 13.400 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324083 0.000000 + 2 C -0.126518 0.000000 + 3 N -0.420362 0.000000 + 4 H 0.105574 0.000000 + 5 H 0.099555 0.000000 + 6 H 0.096353 0.000000 + 7 H 0.115425 0.000000 + 8 H 0.112619 0.000000 + 9 H 0.170171 0.000000 + 10 H 0.171267 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9887 Y -0.7863 Z 0.1826 + Tot 1.2764 + Quadrupole Moments (Debye-Ang) + XX -24.3576 XY 2.1811 YY -20.1894 + XZ -0.1035 YZ -0.0640 ZZ -19.1912 + Octopole Moments (Debye-Ang^2) + XXX 3.9366 XXY -3.2705 XYY -2.4763 + YYY -1.7213 XXZ -0.8103 XYZ 0.0135 + YYZ -0.2167 XZZ -2.3000 YZZ -0.3941 + ZZZ 2.4747 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.4873 XXXY 12.0106 XXYY -38.2515 + XYYY 6.7363 YYYY -57.3184 XXXZ 10.0572 + XXYZ 0.3362 XYYZ 3.5945 YYYZ 5.5670 + XXZZ -34.7476 XYZZ 2.5553 YYZZ -17.6562 + XZZZ 8.2824 YZZZ 2.1511 ZZZZ -42.7070 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0039126 -0.0019020 0.0003269 -0.0010554 -0.0007124 -0.0007931 + 2 0.0058927 -0.0035275 0.0011048 -0.0022326 -0.0015124 -0.0005170 + 3 0.0005628 -0.0053951 0.0020908 0.0002287 -0.0021209 0.0026661 + 7 8 9 10 + 1 0.0018703 -0.0015469 -0.0002841 0.0001840 + 2 0.0020901 -0.0011107 -0.0001681 -0.0000192 + 3 0.0001817 0.0020206 -0.0000897 -0.0001450 + Max gradient component = 5.893E-03 + RMS gradient = 2.148E-03 + Gradient time: CPU 6.06 s wall 6.30 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2291915092 -0.2779933105 -0.0768877130 + 2 C -0.0603597896 0.5250361226 -0.2374396800 + 3 N -1.2622183288 -0.1111503820 0.2949462905 + 4 H 1.5375194198 -0.3219784096 0.9683602545 + 5 H 2.0444075665 0.1141691515 -0.6835385889 + 6 H 1.0545686833 -1.3121589098 -0.3817310507 + 7 H -0.2188999499 0.7753978025 -1.2867189009 + 8 H 0.0338471249 1.4766731395 0.2878740156 + 9 H -1.4236673065 -1.0011479200 -0.1625310527 + 10 H -1.1303920757 -0.3184497514 1.2780241662 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151786690 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -70.000 -70.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.022391 0.045066 0.071966 0.075480 0.081257 0.083056 + 0.114905 0.142484 0.159385 0.160000 0.191001 0.234503 + 0.295564 0.346538 0.347336 0.347543 0.348246 0.364999 + 0.370571 0.453808 0.458001 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00090748 + Step Taken. Stepsize is 0.196284 + + Maximum Tolerance Cnvgd? + Gradient 0.003426 0.000300 NO + Displacement 0.143177 0.001200 NO + Energy change -0.000528 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.155804 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2231799224 -0.2872808670 -0.0770133419 + 2 C -0.0586548022 0.5258082783 -0.2309906252 + 3 N -1.2627159901 -0.1083539009 0.2977384163 + 4 H 1.5236464673 -0.3363103626 0.9703481566 + 5 H 2.0454564769 0.1357091055 -0.6511862559 + 6 H 1.0700483277 -1.3125081768 -0.4236932487 + 7 H -0.2398609796 0.7506223478 -1.2821248949 + 8 H 0.0583105089 1.4901745823 0.2670509145 + 9 H -1.4152116194 -1.0024044697 -0.1537702723 + 10 H -1.1402014589 -0.3070590041 1.2839988919 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0175585740 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525753 + N ( 3) 2.520344 1.459959 + H ( 4) 1.090711 2.165673 2.875445 + H ( 5) 1.088455 2.180831 3.450222 1.767615 + H ( 6) 1.093036 2.165759 2.722543 1.761268 1.760826 + H ( 7) 2.161024 1.090074 2.068826 3.060231 2.449261 2.590227 + H ( 8) 2.152823 1.091663 2.073969 2.444971 2.574196 3.058721 + H ( 9) 2.734667 2.044907 1.013134 3.216242 3.676812 2.519035 + H ( 10) 2.727328 2.039266 1.013510 2.682409 3.753585 2.968559 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742352 + H ( 9) 2.393269 2.925971 + H ( 10) 2.917926 2.387606 1.620591 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000005 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0820411894 3.48E-02 + 2 -134.9358593414 1.34E-02 + 3 -135.1003999614 3.99E-03 + 4 -135.1223821097 2.88E-03 + 5 -135.1520253546 2.88E-04 + 6 -135.1523266489 5.86E-05 + 7 -135.1523415249 8.36E-06 + 8 -135.1523418584 3.01E-06 + 9 -135.1523418935 8.84E-07 + 10 -135.1523418975 1.08E-07 + 11 -135.1523418976 2.64E-08 + 12 -135.1523418976 5.45E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 26.43 s + SCF energy in the final basis set = -135.1523418976 + Total energy in the final basis set = -135.1523418976 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.119 0.148 0.164 0.178 0.215 + 0.259 0.291 0.305 0.354 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.514 0.526 0.534 0.551 0.586 + 0.597 0.620 0.634 0.674 0.761 0.788 0.816 0.864 + 0.869 0.943 0.975 1.009 1.024 1.052 1.095 1.101 + 1.125 1.164 1.190 1.202 1.218 1.227 1.250 1.306 + 1.319 1.326 1.343 1.363 1.419 1.426 1.460 1.491 + 1.567 1.570 1.604 1.622 1.689 1.750 1.858 1.875 + 2.240 2.264 2.316 2.336 2.414 2.433 2.485 2.547 + 2.606 2.661 2.674 2.678 2.792 2.815 2.836 2.851 + 2.890 2.916 2.941 2.982 2.993 3.001 3.066 3.075 + 3.103 3.126 3.143 3.213 3.223 3.252 3.270 3.311 + 3.320 3.333 3.357 3.400 3.435 3.439 3.472 3.492 + 3.503 3.530 3.550 3.625 3.642 3.654 3.680 3.732 + 3.752 3.788 3.809 3.817 3.849 3.891 3.895 3.922 + 3.937 3.962 3.996 4.034 4.049 4.079 4.112 4.123 + 4.160 4.188 4.194 4.258 4.266 4.313 4.319 4.359 + 4.376 4.467 4.475 4.689 4.703 4.749 4.764 4.816 + 4.838 4.877 4.883 4.924 4.965 5.030 5.105 5.130 + 5.178 5.233 5.269 5.300 5.324 5.357 5.376 5.444 + 5.518 5.555 5.664 5.748 5.772 5.802 5.816 5.878 + 6.039 6.068 6.142 6.723 12.096 12.796 13.405 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.119 0.148 0.164 0.178 0.215 + 0.259 0.291 0.305 0.354 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.514 0.526 0.534 0.551 0.586 + 0.597 0.620 0.634 0.674 0.761 0.788 0.816 0.864 + 0.869 0.943 0.975 1.009 1.024 1.052 1.095 1.101 + 1.125 1.164 1.190 1.202 1.218 1.227 1.250 1.306 + 1.319 1.326 1.343 1.363 1.419 1.426 1.460 1.491 + 1.567 1.570 1.604 1.622 1.689 1.750 1.858 1.875 + 2.240 2.264 2.316 2.336 2.414 2.433 2.485 2.547 + 2.606 2.661 2.674 2.678 2.792 2.815 2.836 2.851 + 2.890 2.916 2.941 2.982 2.993 3.001 3.066 3.075 + 3.103 3.126 3.143 3.213 3.223 3.252 3.270 3.311 + 3.320 3.333 3.357 3.400 3.435 3.439 3.472 3.492 + 3.503 3.530 3.550 3.625 3.642 3.654 3.680 3.732 + 3.752 3.788 3.809 3.817 3.849 3.891 3.895 3.922 + 3.937 3.962 3.996 4.034 4.049 4.079 4.112 4.123 + 4.160 4.188 4.194 4.258 4.266 4.313 4.319 4.359 + 4.376 4.467 4.475 4.689 4.703 4.749 4.764 4.816 + 4.838 4.877 4.883 4.924 4.965 5.030 5.105 5.130 + 5.178 5.233 5.269 5.300 5.324 5.357 5.376 5.444 + 5.518 5.555 5.664 5.748 5.772 5.802 5.816 5.878 + 6.039 6.068 6.142 6.723 12.096 12.796 13.405 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322836 0.000000 + 2 C -0.128987 0.000000 + 3 N -0.419611 0.000000 + 4 H 0.104222 0.000000 + 5 H 0.099508 0.000000 + 6 H 0.097431 0.000000 + 7 H 0.115576 0.000000 + 8 H 0.113987 0.000000 + 9 H 0.170842 0.000000 + 10 H 0.169867 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9996 Y -0.7751 Z 0.1923 + Tot 1.2794 + Quadrupole Moments (Debye-Ang) + XX -24.3570 XY 2.2024 YY -20.1353 + XZ -0.0969 YZ 0.0131 ZZ -19.2399 + Octopole Moments (Debye-Ang^2) + XXX 4.0556 XXY -3.1892 XYY -2.3671 + YYY -1.6003 XXZ -0.7323 XYZ 0.0820 + YYZ -0.3090 XZZ -2.3769 YZZ -0.4320 + ZZZ 2.4305 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.2016 XXXY 12.2448 XXYY -38.1267 + XYYY 6.9372 YYYY -57.2275 XXXZ 10.1637 + XXYZ 0.3301 XYYZ 3.5366 YYYZ 5.5609 + XXZZ -34.7537 XYZZ 2.5317 YYZZ -17.7386 + XZZZ 8.3942 YZZZ 2.1573 ZZZZ -42.7134 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0012359 -0.0002160 0.0001756 -0.0002018 -0.0011162 0.0000237 + 2 0.0027041 -0.0003385 -0.0010506 0.0003430 -0.0012943 -0.0015830 + 3 0.0004479 -0.0003187 -0.0018655 0.0000382 -0.0004416 0.0005273 + 7 8 9 10 + 1 -0.0005292 0.0006032 -0.0003665 0.0003913 + 2 0.0006910 0.0004168 -0.0000964 0.0002080 + 3 0.0009450 0.0005924 0.0001919 -0.0001167 + Max gradient component = 2.704E-03 + RMS gradient = 8.738E-04 + Gradient time: CPU 6.00 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2231799224 -0.2872808670 -0.0770133419 + 2 C -0.0586548022 0.5258082783 -0.2309906252 + 3 N -1.2627159901 -0.1083539009 0.2977384163 + 4 H 1.5236464673 -0.3363103626 0.9703481566 + 5 H 2.0454564769 0.1357091055 -0.6511862559 + 6 H 1.0700483277 -1.3125081768 -0.4236932487 + 7 H -0.2398609796 0.7506223478 -1.2821248949 + 8 H 0.0583105089 1.4901745823 0.2670509145 + 9 H -1.4152116194 -1.0024044697 -0.1537702723 + 10 H -1.1402014589 -0.3070590041 1.2839988919 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152341898 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -70.000 -70.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016278 0.045049 0.071966 0.075344 0.081257 0.083057 + 0.114912 0.146816 0.159935 0.160000 0.162157 0.193498 + 0.238516 0.295683 0.346537 0.347337 0.347572 0.348246 + 0.367119 0.379994 0.453832 0.458014 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00015228 + Step Taken. Stepsize is 0.082238 + + Maximum Tolerance Cnvgd? + Gradient 0.001489 0.000300 NO + Displacement 0.056781 0.001200 NO + Energy change -0.000555 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.071769 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2215040861 -0.2923065042 -0.0773762835 + 2 C -0.0578955892 0.5247202483 -0.2277827218 + 3 N -1.2648237814 -0.1056322346 0.3004394562 + 4 H 1.5249137827 -0.3459912866 0.9691012027 + 5 H 2.0458605297 0.1484053748 -0.6378031074 + 6 H 1.0750103917 -1.3095902221 -0.4440572813 + 7 H -0.2394540330 0.7370690927 -1.2824496647 + 8 H 0.0614471987 1.4933904094 0.2591567799 + 9 H -1.4122873017 -1.0023938303 -0.1475384567 + 10 H -1.1502784303 -0.2992735147 1.2886678171 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0004473809 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525457 + N ( 3) 2.521789 1.460493 + H ( 4) 1.090896 2.167015 2.878805 + H ( 5) 1.089894 2.176125 3.450430 1.760101 + H ( 6) 1.091229 2.166782 2.734706 1.768602 1.762339 + H ( 7) 2.155508 1.091044 2.065688 3.058675 2.446376 2.572845 + H ( 8) 2.155852 1.090722 2.077877 2.455419 2.559574 3.062437 + H ( 9) 2.728737 2.042766 1.013218 3.210124 3.677429 2.523676 + H ( 10) 2.737056 2.042520 1.013515 2.694617 3.758592 2.995828 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743305 + H ( 9) 2.385224 2.926813 + H ( 10) 2.917919 2.396209 1.620406 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000005 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0817429352 3.48E-02 + 2 -134.9359162619 1.34E-02 + 3 -135.1004930055 3.99E-03 + 4 -135.1224615540 2.88E-03 + 5 -135.1521213245 2.88E-04 + 6 -135.1524237803 5.86E-05 + 7 -135.1524386547 8.38E-06 + 8 -135.1524389890 3.02E-06 + 9 -135.1524390244 8.84E-07 + 10 -135.1524390283 1.07E-07 + 11 -135.1524390285 2.63E-08 + 12 -135.1524390284 5.31E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.29 s wall 25.99 s + SCF energy in the final basis set = -135.1524390284 + Total energy in the final basis set = -135.1524390284 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.259 0.291 0.306 0.353 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.513 0.527 0.535 0.550 0.586 + 0.597 0.621 0.635 0.673 0.761 0.787 0.816 0.862 + 0.867 0.944 0.974 1.008 1.025 1.053 1.094 1.102 + 1.125 1.165 1.191 1.201 1.216 1.226 1.250 1.307 + 1.319 1.328 1.343 1.363 1.420 1.425 1.459 1.493 + 1.567 1.572 1.603 1.622 1.689 1.751 1.859 1.874 + 2.239 2.267 2.315 2.334 2.416 2.433 2.484 2.547 + 2.605 2.660 2.675 2.678 2.791 2.814 2.835 2.852 + 2.891 2.914 2.940 2.983 2.993 3.002 3.071 3.076 + 3.104 3.122 3.144 3.215 3.222 3.249 3.271 3.309 + 3.320 3.333 3.357 3.399 3.436 3.439 3.473 3.492 + 3.503 3.530 3.552 3.628 3.641 3.653 3.682 3.732 + 3.758 3.788 3.810 3.819 3.848 3.891 3.895 3.923 + 3.933 3.961 3.996 4.031 4.048 4.076 4.113 4.122 + 4.159 4.188 4.196 4.257 4.266 4.311 4.320 4.357 + 4.374 4.467 4.476 4.691 4.705 4.751 4.768 4.814 + 4.834 4.871 4.883 4.929 4.965 5.030 5.104 5.125 + 5.182 5.240 5.266 5.307 5.323 5.356 5.376 5.445 + 5.519 5.555 5.663 5.749 5.773 5.799 5.815 5.878 + 6.039 6.067 6.142 6.722 12.105 12.805 13.404 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.259 0.291 0.306 0.353 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.513 0.527 0.535 0.550 0.586 + 0.597 0.621 0.635 0.673 0.761 0.787 0.816 0.862 + 0.867 0.944 0.974 1.008 1.025 1.053 1.094 1.102 + 1.125 1.165 1.191 1.201 1.216 1.226 1.250 1.307 + 1.319 1.328 1.343 1.363 1.420 1.425 1.459 1.493 + 1.567 1.572 1.603 1.622 1.689 1.751 1.859 1.874 + 2.239 2.267 2.315 2.334 2.416 2.433 2.484 2.547 + 2.605 2.660 2.675 2.678 2.791 2.814 2.835 2.852 + 2.891 2.914 2.940 2.983 2.993 3.002 3.071 3.076 + 3.104 3.122 3.144 3.215 3.222 3.249 3.271 3.309 + 3.320 3.333 3.357 3.399 3.436 3.439 3.473 3.492 + 3.503 3.530 3.552 3.628 3.641 3.653 3.682 3.732 + 3.758 3.788 3.810 3.819 3.848 3.891 3.895 3.923 + 3.933 3.961 3.996 4.031 4.048 4.076 4.113 4.122 + 4.159 4.188 4.196 4.257 4.266 4.311 4.320 4.357 + 4.374 4.467 4.476 4.691 4.705 4.751 4.768 4.814 + 4.834 4.871 4.883 4.929 4.965 5.030 5.104 5.125 + 5.182 5.240 5.266 5.307 5.323 5.356 5.376 5.445 + 5.519 5.555 5.663 5.749 5.773 5.799 5.815 5.878 + 6.039 6.067 6.142 6.722 12.105 12.805 13.404 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322086 0.000000 + 2 C -0.129945 0.000000 + 3 N -0.419505 0.000000 + 4 H 0.103571 0.000000 + 5 H 0.098862 0.000000 + 6 H 0.098520 0.000000 + 7 H 0.115293 0.000000 + 8 H 0.114932 0.000000 + 9 H 0.170575 0.000000 + 10 H 0.169783 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0027 Y -0.7715 Z 0.2015 + Tot 1.2811 + Quadrupole Moments (Debye-Ang) + XX -24.3573 XY 2.2124 YY -20.1213 + XZ -0.1187 YZ 0.0473 ZZ -19.2495 + Octopole Moments (Debye-Ang^2) + XXX 4.1253 XXY -3.1479 XYY -2.3193 + YYY -1.5383 XXZ -0.6342 XYZ 0.0965 + YYZ -0.3495 XZZ -2.4169 YZZ -0.4416 + ZZZ 2.4026 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.4882 XXXY 12.4264 XXYY -38.1407 + XYYY 7.0471 YYYY -57.0827 XXXZ 10.3133 + XXYZ 0.3021 XYYZ 3.5288 YYYZ 5.5484 + XXZZ -34.7961 XYZZ 2.5417 YYZZ -17.7589 + XZZZ 8.4808 YZZZ 2.1501 ZZZZ -42.7491 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007139 0.0005237 -0.0000681 0.0006158 -0.0004594 0.0001599 + 2 -0.0006727 0.0010805 -0.0010879 0.0014552 -0.0005124 -0.0006880 + 3 -0.0000116 0.0015681 -0.0019311 -0.0000666 0.0000112 0.0000579 + 7 8 9 10 + 1 -0.0005595 0.0005331 -0.0001421 0.0001107 + 2 0.0001671 0.0003093 -0.0001420 0.0000909 + 3 0.0004010 0.0000015 0.0000624 -0.0000928 + Max gradient component = 1.931E-03 + RMS gradient = 6.883E-04 + Gradient time: CPU 6.02 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2215040861 -0.2923065042 -0.0773762835 + 2 C -0.0578955892 0.5247202483 -0.2277827218 + 3 N -1.2648237814 -0.1056322346 0.3004394562 + 4 H 1.5249137827 -0.3459912866 0.9691012027 + 5 H 2.0458605297 0.1484053748 -0.6378031074 + 6 H 1.0750103917 -1.3095902221 -0.4440572813 + 7 H -0.2394540330 0.7370690927 -1.2824496647 + 8 H 0.0614471987 1.4933904094 0.2591567799 + 9 H -1.4122873017 -1.0023938303 -0.1475384567 + 10 H -1.1502784303 -0.2992735147 1.2886678171 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152439028 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -70.000 -70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015103 0.045029 0.071965 0.074791 0.081255 0.083095 + 0.114818 0.139361 0.157563 0.159944 0.160000 0.160056 + 0.186345 0.228198 0.295657 0.346542 0.347311 0.347502 + 0.348247 0.353389 0.368712 0.453794 0.457367 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002974 + Step Taken. Stepsize is 0.027063 + + Maximum Tolerance Cnvgd? + Gradient 0.001070 0.000300 NO + Displacement 0.015630 0.001200 NO + Energy change -0.000097 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.031638 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2215237189 -0.2942422663 -0.0774416173 + 2 C -0.0577071199 0.5235233137 -0.2264787972 + 3 N -1.2664867989 -0.1040195322 0.3015310294 + 4 H 1.5286952680 -0.3506722915 0.9678392894 + 5 H 2.0456860239 0.1541547084 -0.6339402343 + 6 H 1.0762108985 -1.3077726505 -0.4515510651 + 7 H -0.2350984662 0.7311887264 -1.2832882667 + 8 H 0.0588345326 1.4932893309 0.2575485193 + 9 H -1.4123359033 -1.0019907420 -0.1445341928 + 10 H -1.1553253005 -0.2950610639 1.2906730759 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9840536914 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525577 + N ( 3) 2.523886 1.460737 + H ( 4) 1.090940 2.169628 2.884068 + H ( 5) 1.090868 2.174102 3.451413 1.757221 + H ( 6) 1.090100 2.165658 2.739414 1.770721 1.763627 + H ( 7) 2.151121 1.091531 2.067120 3.057608 2.440614 2.562944 + H ( 8) 2.158549 1.090097 2.076007 2.462762 2.556484 3.063303 + H ( 9) 2.728118 2.041795 1.013212 3.211114 3.678873 2.525990 + H ( 10) 2.742471 2.043672 1.013536 2.703938 3.761968 3.006773 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743953 + H ( 9) 2.384651 2.924455 + H ( 10) 2.919809 2.395773 1.620378 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000005 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.60E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0813915399 3.48E-02 + 2 -134.9358892564 1.34E-02 + 3 -135.1005156206 3.99E-03 + 4 -135.1224834262 2.88E-03 + 5 -135.1521366649 2.89E-04 + 6 -135.1524403905 5.86E-05 + 7 -135.1524552460 8.39E-06 + 8 -135.1524555809 3.03E-06 + 9 -135.1524556164 8.84E-07 + 10 -135.1524556204 1.08E-07 + 11 -135.1524556205 2.64E-08 + 12 -135.1524556205 5.30E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 26.46 s + SCF energy in the final basis set = -135.1524556205 + Total energy in the final basis set = -135.1524556205 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.352 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.513 0.527 0.535 0.550 0.586 + 0.596 0.622 0.636 0.673 0.761 0.787 0.816 0.861 + 0.867 0.945 0.973 1.008 1.025 1.053 1.094 1.102 + 1.125 1.165 1.191 1.201 1.215 1.225 1.250 1.308 + 1.319 1.329 1.343 1.363 1.420 1.425 1.458 1.493 + 1.566 1.573 1.603 1.621 1.689 1.751 1.859 1.874 + 2.239 2.268 2.315 2.333 2.416 2.434 2.484 2.547 + 2.605 2.660 2.674 2.677 2.791 2.814 2.834 2.852 + 2.892 2.914 2.940 2.983 2.992 3.003 3.071 3.076 + 3.104 3.120 3.145 3.215 3.221 3.249 3.272 3.308 + 3.320 3.333 3.356 3.399 3.436 3.439 3.474 3.492 + 3.503 3.530 3.554 3.628 3.641 3.653 3.682 3.731 + 3.760 3.788 3.810 3.821 3.848 3.890 3.896 3.924 + 3.930 3.960 3.995 4.031 4.049 4.074 4.113 4.123 + 4.158 4.187 4.198 4.256 4.266 4.310 4.321 4.357 + 4.374 4.467 4.477 4.692 4.706 4.752 4.769 4.813 + 4.834 4.868 4.884 4.932 4.966 5.030 5.104 5.124 + 5.183 5.242 5.264 5.309 5.323 5.356 5.375 5.446 + 5.520 5.555 5.662 5.749 5.774 5.798 5.814 5.878 + 6.039 6.067 6.143 6.721 12.107 12.808 13.402 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.352 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.513 0.527 0.535 0.550 0.586 + 0.596 0.622 0.636 0.673 0.761 0.787 0.816 0.861 + 0.867 0.945 0.973 1.008 1.025 1.053 1.094 1.102 + 1.125 1.165 1.191 1.201 1.215 1.225 1.250 1.308 + 1.319 1.329 1.343 1.363 1.420 1.425 1.458 1.493 + 1.566 1.573 1.603 1.621 1.689 1.751 1.859 1.874 + 2.239 2.268 2.315 2.333 2.416 2.434 2.484 2.547 + 2.605 2.660 2.674 2.677 2.791 2.814 2.834 2.852 + 2.892 2.914 2.940 2.983 2.992 3.003 3.071 3.076 + 3.104 3.120 3.145 3.215 3.221 3.249 3.272 3.308 + 3.320 3.333 3.356 3.399 3.436 3.439 3.474 3.492 + 3.503 3.530 3.554 3.628 3.641 3.653 3.682 3.731 + 3.760 3.788 3.810 3.821 3.848 3.890 3.896 3.924 + 3.930 3.960 3.995 4.031 4.049 4.074 4.113 4.123 + 4.158 4.187 4.198 4.256 4.266 4.310 4.321 4.357 + 4.374 4.467 4.477 4.692 4.706 4.752 4.769 4.813 + 4.834 4.868 4.884 4.932 4.966 5.030 5.104 5.124 + 5.183 5.242 5.264 5.309 5.323 5.356 5.375 5.446 + 5.520 5.555 5.662 5.749 5.774 5.798 5.814 5.878 + 6.039 6.067 6.143 6.721 12.107 12.808 13.402 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321769 0.000000 + 2 C -0.130266 0.000000 + 3 N -0.419479 0.000000 + 4 H 0.103354 0.000000 + 5 H 0.098497 0.000000 + 6 H 0.099031 0.000000 + 7 H 0.115127 0.000000 + 8 H 0.115301 0.000000 + 9 H 0.170287 0.000000 + 10 H 0.169916 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0030 Y -0.7712 Z 0.2065 + Tot 1.2820 + Quadrupole Moments (Debye-Ang) + XX -24.3566 XY 2.2159 YY -20.1218 + XZ -0.1347 YZ 0.0598 ZZ -19.2486 + Octopole Moments (Debye-Ang^2) + XXX 4.1547 XXY -3.1346 XYY -2.3045 + YYY -1.5148 XXZ -0.5798 XYZ 0.0919 + YYZ -0.3613 XZZ -2.4288 YZZ -0.4398 + ZZZ 2.3889 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.7723 XXXY 12.5327 XXYY -38.1753 + XYYY 7.0964 YYYY -56.9859 XXXZ 10.3980 + XXYZ 0.2811 XYYZ 3.5311 YYYZ 5.5354 + XXZZ -34.8323 XYZZ 2.5537 YYZZ -17.7567 + XZZZ 8.5188 YZZZ 2.1393 ZZZZ -42.7617 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0014926 0.0007015 -0.0002670 0.0010487 -0.0000117 0.0000880 + 2 -0.0022991 0.0014169 -0.0007959 0.0017882 -0.0000227 -0.0000510 + 3 -0.0002902 0.0019826 -0.0015300 -0.0001574 0.0000957 0.0000457 + 7 8 9 10 + 1 -0.0001456 0.0000710 0.0000250 -0.0000173 + 2 -0.0000352 0.0000480 -0.0000707 0.0000216 + 3 0.0000297 -0.0001051 -0.0000186 -0.0000523 + Max gradient component = 2.299E-03 + RMS gradient = 8.460E-04 + Gradient time: CPU 6.00 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2215237189 -0.2942422663 -0.0774416173 + 2 C -0.0577071199 0.5235233137 -0.2264787972 + 3 N -1.2664867989 -0.1040195322 0.3015310294 + 4 H 1.5286952680 -0.3506722915 0.9678392894 + 5 H 2.0456860239 0.1541547084 -0.6339402343 + 6 H 1.0762108985 -1.3077726505 -0.4515510651 + 7 H -0.2350984662 0.7311887264 -1.2832882667 + 8 H 0.0588345326 1.4932893309 0.2575485193 + 9 H -1.4123359033 -1.0019907420 -0.1445341928 + 10 H -1.1553253005 -0.2950610639 1.2906730759 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152455621 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -70.000 -70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016338 0.045008 0.071966 0.074305 0.081244 0.082881 + 0.113738 0.121915 0.155680 0.159946 0.160033 0.160134 + 0.185436 0.223002 0.295648 0.346478 0.347187 0.347599 + 0.348244 0.350428 0.368679 0.453768 0.456992 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000109 + Step Taken. Stepsize is 0.003155 + + Maximum Tolerance Cnvgd? + Gradient 0.000246 0.000300 YES + Displacement 0.002085 0.001200 NO + Energy change -0.000017 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004992 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2217090390 -0.2942726844 -0.0773402085 + 2 C -0.0577043558 0.5232691275 -0.2263931014 + 3 N -1.2667644905 -0.1038307631 0.3015470863 + 4 H 1.5297900166 -0.3511281345 0.9676261184 + 5 H 2.0453995195 0.1547120807 -0.6342795367 + 6 H 1.0760920296 -1.3075404354 -0.4517567375 + 7 H -0.2336121076 0.7307357815 -1.2835422457 + 8 H 0.0577983544 1.4929702941 0.2579096854 + 9 H -1.4128033712 -1.0019150606 -0.1442102306 + 10 H -1.1559077809 -0.2946026729 1.2907969109 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9808082226 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525611 + N ( 3) 2.524346 1.460754 + H ( 4) 1.090918 2.170343 2.885400 + H ( 5) 1.090979 2.173764 3.451528 1.757222 + H ( 6) 1.090002 2.165213 2.739591 1.770654 1.763818 + H ( 7) 2.150238 1.091582 2.067949 3.057413 2.438696 2.561594 + H ( 8) 2.159009 1.090051 2.075125 2.463972 2.556853 3.063235 + H ( 9) 2.728715 2.041870 1.013204 3.212251 3.679283 2.526379 + H ( 10) 2.743148 2.043730 1.013557 2.705662 3.762469 3.007384 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744132 + H ( 9) 2.385508 2.923837 + H ( 10) 2.920474 2.394860 1.620349 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000004 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.60E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0813029243 3.48E-02 + 2 -134.9358803393 1.34E-02 + 3 -135.1005163724 3.99E-03 + 4 -135.1224853723 2.88E-03 + 5 -135.1521370195 2.89E-04 + 6 -135.1524409951 5.85E-05 + 7 -135.1524558466 8.40E-06 + 8 -135.1524561815 3.03E-06 + 9 -135.1524562172 8.84E-07 + 10 -135.1524562211 1.08E-07 + 11 -135.1524562212 2.64E-08 + 12 -135.1524562212 5.30E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 26.83 s + SCF energy in the final basis set = -135.1524562212 + Total energy in the final basis set = -135.1524562212 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.352 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.513 0.527 0.535 0.550 0.586 + 0.596 0.622 0.636 0.673 0.761 0.787 0.816 0.861 + 0.866 0.945 0.973 1.008 1.025 1.053 1.094 1.102 + 1.125 1.165 1.191 1.201 1.215 1.225 1.250 1.308 + 1.318 1.329 1.343 1.363 1.420 1.425 1.458 1.494 + 1.566 1.573 1.603 1.621 1.689 1.751 1.859 1.874 + 2.239 2.268 2.315 2.333 2.416 2.434 2.484 2.547 + 2.605 2.660 2.674 2.677 2.791 2.814 2.834 2.852 + 2.892 2.914 2.940 2.983 2.992 3.003 3.071 3.076 + 3.104 3.120 3.145 3.215 3.221 3.249 3.272 3.308 + 3.320 3.333 3.356 3.399 3.435 3.439 3.474 3.492 + 3.503 3.530 3.554 3.627 3.641 3.653 3.683 3.731 + 3.760 3.788 3.810 3.821 3.848 3.890 3.895 3.924 + 3.929 3.960 3.995 4.031 4.049 4.074 4.113 4.123 + 4.158 4.187 4.198 4.256 4.266 4.310 4.321 4.357 + 4.374 4.467 4.477 4.692 4.706 4.752 4.768 4.813 + 4.834 4.868 4.884 4.932 4.965 5.031 5.104 5.123 + 5.184 5.242 5.264 5.309 5.323 5.356 5.375 5.446 + 5.520 5.555 5.662 5.749 5.774 5.798 5.814 5.878 + 6.039 6.067 6.143 6.721 12.107 12.808 13.402 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.352 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.513 0.527 0.535 0.550 0.586 + 0.596 0.622 0.636 0.673 0.761 0.787 0.816 0.861 + 0.866 0.945 0.973 1.008 1.025 1.053 1.094 1.102 + 1.125 1.165 1.191 1.201 1.215 1.225 1.250 1.308 + 1.318 1.329 1.343 1.363 1.420 1.425 1.458 1.494 + 1.566 1.573 1.603 1.621 1.689 1.751 1.859 1.874 + 2.239 2.268 2.315 2.333 2.416 2.434 2.484 2.547 + 2.605 2.660 2.674 2.677 2.791 2.814 2.834 2.852 + 2.892 2.914 2.940 2.983 2.992 3.003 3.071 3.076 + 3.104 3.120 3.145 3.215 3.221 3.249 3.272 3.308 + 3.320 3.333 3.356 3.399 3.435 3.439 3.474 3.492 + 3.503 3.530 3.554 3.627 3.641 3.653 3.683 3.731 + 3.760 3.788 3.810 3.821 3.848 3.890 3.895 3.924 + 3.929 3.960 3.995 4.031 4.049 4.074 4.113 4.123 + 4.158 4.187 4.198 4.256 4.266 4.310 4.321 4.357 + 4.374 4.467 4.477 4.692 4.706 4.752 4.768 4.813 + 4.834 4.868 4.884 4.932 4.965 5.031 5.104 5.123 + 5.184 5.242 5.264 5.309 5.323 5.356 5.375 5.446 + 5.520 5.555 5.662 5.749 5.774 5.798 5.814 5.878 + 6.039 6.067 6.143 6.721 12.107 12.808 13.402 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321724 0.000000 + 2 C -0.130245 0.000000 + 3 N -0.419496 0.000000 + 4 H 0.103366 0.000000 + 5 H 0.098450 0.000000 + 6 H 0.099044 0.000000 + 7 H 0.115106 0.000000 + 8 H 0.115306 0.000000 + 9 H 0.170233 0.000000 + 10 H 0.169959 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0025 Y -0.7715 Z 0.2071 + Tot 1.2819 + Quadrupole Moments (Debye-Ang) + XX -24.3562 XY 2.2166 YY -20.1234 + XZ -0.1377 YZ 0.0598 ZZ -19.2471 + Octopole Moments (Debye-Ang^2) + XXX 4.1522 XXY -3.1359 XYY -2.3053 + YYY -1.5145 XXZ -0.5728 XYZ 0.0888 + YYZ -0.3607 XZZ -2.4279 YZZ -0.4384 + ZZZ 2.3865 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.8310 XXXY 12.5459 XXYY -38.1832 + XYYY 7.0987 YYYY -56.9724 XXXZ 10.4067 + XXYZ 0.2769 XYYZ 3.5321 YYYZ 5.5332 + XXZZ -34.8376 XYZZ 2.5559 YYZZ -17.7541 + XZZZ 8.5195 YZZZ 2.1363 ZZZZ -42.7607 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0015163 0.0006764 -0.0002850 0.0010904 0.0000269 0.0000509 + 2 -0.0023880 0.0013695 -0.0007087 0.0017661 0.0000418 0.0000140 + 3 -0.0002841 0.0018961 -0.0014267 -0.0001791 0.0000657 0.0000705 + 7 8 9 10 + 1 -0.0000030 -0.0000450 0.0000353 -0.0000306 + 2 -0.0000461 0.0000053 -0.0000549 0.0000011 + 3 -0.0000345 -0.0000627 -0.0000157 -0.0000295 + Max gradient component = 2.388E-03 + RMS gradient = 8.367E-04 + Gradient time: CPU 5.96 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2217090390 -0.2942726844 -0.0773402085 + 2 C -0.0577043558 0.5232691275 -0.2263931014 + 3 N -1.2667644905 -0.1038307631 0.3015470863 + 4 H 1.5297900166 -0.3511281345 0.9676261184 + 5 H 2.0453995195 0.1547120807 -0.6342795367 + 6 H 1.0760920296 -1.3075404354 -0.4517567375 + 7 H -0.2336121076 0.7307357815 -1.2835422457 + 8 H 0.0577983544 1.4929702941 0.2579096854 + 9 H -1.4128033712 -1.0019150606 -0.1442102306 + 10 H -1.1559077809 -0.2946026729 1.2907969109 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152456221 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -70.000 -70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015987 0.044960 0.071956 0.074311 0.078786 0.081317 + 0.110899 0.120252 0.155208 0.159950 0.160050 0.160115 + 0.186692 0.220903 0.295636 0.346531 0.347293 0.347480 + 0.348238 0.352636 0.370006 0.453834 0.456904 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.000881 + + Maximum Tolerance Cnvgd? + Gradient 0.000023 0.000300 YES + Displacement 0.000541 0.001200 YES + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525611 + N ( 3) 2.524346 1.460754 + H ( 4) 1.090918 2.170343 2.885400 + H ( 5) 1.090979 2.173764 3.451528 1.757222 + H ( 6) 1.090002 2.165213 2.739591 1.770654 1.763818 + H ( 7) 2.150238 1.091582 2.067949 3.057413 2.438696 2.561594 + H ( 8) 2.159009 1.090051 2.075125 2.463972 2.556853 3.063235 + H ( 9) 2.728715 2.041870 1.013204 3.212251 3.679283 2.526379 + H ( 10) 2.743148 2.043730 1.013557 2.705662 3.762469 3.007384 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744132 + H ( 9) 2.385508 2.923837 + H ( 10) 2.920474 2.394860 1.620349 + + Final energy is -135.152456221239 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2217090390 -0.2942726844 -0.0773402085 + 2 C -0.0577043558 0.5232691275 -0.2263931014 + 3 N -1.2667644905 -0.1038307631 0.3015470863 + 4 H 1.5297900166 -0.3511281345 0.9676261184 + 5 H 2.0453995195 0.1547120807 -0.6342795367 + 6 H 1.0760920296 -1.3075404354 -0.4517567375 + 7 H -0.2336121076 0.7307357815 -1.2835422457 + 8 H 0.0577983544 1.4929702941 0.2579096854 + 9 H -1.4128033712 -1.0019150606 -0.1442102306 + 10 H -1.1559077809 -0.2946026729 1.2907969109 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090051 +H 1 1.091582 2 106.157470 +N 1 1.460754 2 108.000754 3 114.873149 0 +H 4 1.013204 1 109.926733 2 -178.855611 0 +H 4 1.013557 1 110.061161 2 64.557104 0 +C 1 1.525611 2 110.147882 3 -118.297555 0 +H 7 1.090002 1 110.643897 2 -173.175640 0 +H 7 1.090918 1 110.998610 2 -52.581075 0 +H 7 1.090979 1 111.269135 2 66.828583 0 +$end + +PES scan, value: -70.0000 energy: -135.1524562212 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525611 + N ( 3) 2.524346 1.460754 + H ( 4) 1.090918 2.170343 2.885400 + H ( 5) 1.090979 2.173764 3.451528 1.757222 + H ( 6) 1.090002 2.165213 2.739591 1.770654 1.763818 + H ( 7) 2.150238 1.091582 2.067949 3.057413 2.438696 2.561594 + H ( 8) 2.159009 1.090051 2.075125 2.463972 2.556853 3.063235 + H ( 9) 2.728715 2.041870 1.013204 3.212251 3.679283 2.526379 + H ( 10) 2.743148 2.043730 1.013557 2.705662 3.762469 3.007384 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744132 + H ( 9) 2.385508 2.923837 + H ( 10) 2.920474 2.394860 1.620349 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000004 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0813029239 3.48E-02 + 2 -134.9358803388 1.34E-02 + 3 -135.1005163720 3.99E-03 + 4 -135.1224853718 2.88E-03 + 5 -135.1521370190 2.89E-04 + 6 -135.1524409946 5.85E-05 + 7 -135.1524558462 8.40E-06 + 8 -135.1524561811 3.03E-06 + 9 -135.1524562167 8.84E-07 + 10 -135.1524562207 1.08E-07 + 11 -135.1524562208 2.64E-08 + 12 -135.1524562208 5.30E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.00 s wall 25.25 s + SCF energy in the final basis set = -135.1524562208 + Total energy in the final basis set = -135.1524562208 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.352 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.513 0.527 0.535 0.550 0.586 + 0.596 0.622 0.636 0.673 0.761 0.787 0.816 0.861 + 0.866 0.945 0.973 1.008 1.025 1.053 1.094 1.102 + 1.125 1.165 1.191 1.201 1.215 1.225 1.250 1.308 + 1.318 1.329 1.343 1.363 1.420 1.425 1.458 1.494 + 1.566 1.573 1.603 1.621 1.689 1.751 1.859 1.874 + 2.239 2.268 2.315 2.333 2.416 2.434 2.484 2.547 + 2.605 2.660 2.674 2.677 2.791 2.814 2.834 2.852 + 2.892 2.914 2.940 2.983 2.992 3.003 3.071 3.076 + 3.104 3.120 3.145 3.215 3.221 3.249 3.272 3.308 + 3.320 3.333 3.356 3.399 3.435 3.439 3.474 3.492 + 3.503 3.530 3.554 3.627 3.641 3.653 3.683 3.731 + 3.760 3.788 3.810 3.821 3.848 3.890 3.895 3.924 + 3.929 3.960 3.995 4.031 4.049 4.074 4.113 4.123 + 4.158 4.187 4.198 4.256 4.266 4.310 4.321 4.357 + 4.374 4.467 4.477 4.692 4.706 4.752 4.768 4.813 + 4.834 4.868 4.884 4.932 4.965 5.031 5.104 5.123 + 5.184 5.242 5.264 5.309 5.323 5.356 5.375 5.446 + 5.520 5.555 5.662 5.749 5.774 5.798 5.814 5.878 + 6.039 6.067 6.143 6.721 12.107 12.808 13.402 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.352 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.513 0.527 0.535 0.550 0.586 + 0.596 0.622 0.636 0.673 0.761 0.787 0.816 0.861 + 0.866 0.945 0.973 1.008 1.025 1.053 1.094 1.102 + 1.125 1.165 1.191 1.201 1.215 1.225 1.250 1.308 + 1.318 1.329 1.343 1.363 1.420 1.425 1.458 1.494 + 1.566 1.573 1.603 1.621 1.689 1.751 1.859 1.874 + 2.239 2.268 2.315 2.333 2.416 2.434 2.484 2.547 + 2.605 2.660 2.674 2.677 2.791 2.814 2.834 2.852 + 2.892 2.914 2.940 2.983 2.992 3.003 3.071 3.076 + 3.104 3.120 3.145 3.215 3.221 3.249 3.272 3.308 + 3.320 3.333 3.356 3.399 3.435 3.439 3.474 3.492 + 3.503 3.530 3.554 3.627 3.641 3.653 3.683 3.731 + 3.760 3.788 3.810 3.821 3.848 3.890 3.895 3.924 + 3.929 3.960 3.995 4.031 4.049 4.074 4.113 4.123 + 4.158 4.187 4.198 4.256 4.266 4.310 4.321 4.357 + 4.374 4.467 4.477 4.692 4.706 4.752 4.768 4.813 + 4.834 4.868 4.884 4.932 4.965 5.031 5.104 5.123 + 5.184 5.242 5.264 5.309 5.323 5.356 5.375 5.446 + 5.520 5.555 5.662 5.749 5.774 5.798 5.814 5.878 + 6.039 6.067 6.143 6.721 12.107 12.808 13.402 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321724 0.000000 + 2 C -0.130245 0.000000 + 3 N -0.419496 0.000000 + 4 H 0.103366 0.000000 + 5 H 0.098450 0.000000 + 6 H 0.099044 0.000000 + 7 H 0.115106 0.000000 + 8 H 0.115306 0.000000 + 9 H 0.170233 0.000000 + 10 H 0.169959 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0025 Y -0.7715 Z 0.2071 + Tot 1.2819 + Quadrupole Moments (Debye-Ang) + XX -24.3562 XY 2.2166 YY -20.1234 + XZ -0.1377 YZ 0.0598 ZZ -19.2471 + Octopole Moments (Debye-Ang^2) + XXX 4.1522 XXY -3.1359 XYY -2.3053 + YYY -1.5145 XXZ -0.5728 XYZ 0.0888 + YYZ -0.3607 XZZ -2.4279 YZZ -0.4384 + ZZZ 2.3865 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.8310 XXXY 12.5459 XXYY -38.1832 + XYYY 7.0987 YYYY -56.9724 XXXZ 10.4067 + XXYZ 0.2769 XYYZ 3.5321 YYYZ 5.5332 + XXZZ -34.8376 XYZZ 2.5559 YYZZ -17.7541 + XZZZ 8.5195 YZZZ 2.1363 ZZZZ -42.7607 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0015163 0.0006764 -0.0002850 0.0010904 0.0000269 0.0000509 + 2 -0.0023880 0.0013695 -0.0007087 0.0017661 0.0000418 0.0000140 + 3 -0.0002841 0.0018961 -0.0014267 -0.0001791 0.0000657 0.0000705 + 7 8 9 10 + 1 -0.0000030 -0.0000450 0.0000353 -0.0000306 + 2 -0.0000461 0.0000053 -0.0000549 0.0000011 + 3 -0.0000345 -0.0000627 -0.0000157 -0.0000295 + Max gradient component = 2.388E-03 + RMS gradient = 8.367E-04 + Gradient time: CPU 5.96 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2217090390 -0.2942726844 -0.0773402085 + 2 C -0.0577043558 0.5232691275 -0.2263931014 + 3 N -1.2667644905 -0.1038307631 0.3015470863 + 4 H 1.5297900166 -0.3511281345 0.9676261184 + 5 H 2.0453995195 0.1547120807 -0.6342795367 + 6 H 1.0760920296 -1.3075404354 -0.4517567375 + 7 H -0.2336121076 0.7307357815 -1.2835422457 + 8 H 0.0577983544 1.4929702941 0.2579096854 + 9 H -1.4128033712 -1.0019150606 -0.1442102306 + 10 H -1.1559077809 -0.2946026729 1.2907969109 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152456221 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -70.000 -60.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.054066 0.071998 0.075839 0.081308 + 0.082988 0.114389 0.135984 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220090 0.298325 0.346305 0.346998 + 0.347068 0.348068 0.348124 0.368701 0.453820 0.454402 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01500522 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01501389 + Step Taken. Stepsize is 0.171953 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171952 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.287024 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2296375653 -0.2748478979 -0.0842052673 + 2 C -0.0637690112 0.5151624379 -0.2588649241 + 3 N -1.2554080028 -0.1014926807 0.3185933361 + 4 H 1.4585668686 -0.4187739620 0.9726540489 + 5 H 2.0773807549 0.1707424324 -0.6067015480 + 6 H 1.0818429071 -1.2800637079 -0.4789400421 + 7 H -0.2168069881 0.7391605767 -1.3161943717 + 8 H 0.0200170877 1.4771656709 0.2468545741 + 9 H -1.4119781254 -1.0101990816 -0.1013022877 + 10 H -1.1154862029 -0.2684562552 1.3084642225 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0282695908 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525622 + N ( 3) 2.523440 1.460728 + H ( 4) 1.090906 2.169420 2.809648 + H ( 5) 1.090973 2.196392 3.469548 1.795780 + H ( 6) 1.090008 2.140957 2.736390 1.729412 1.764159 + H ( 7) 2.153651 1.091577 2.111379 3.063742 2.467747 2.542588 + H ( 8) 2.154608 1.090056 2.030768 2.488131 2.582256 3.042460 + H ( 9) 2.742110 2.041867 1.013200 3.121409 3.718289 2.536647 + H ( 10) 2.727485 2.043695 1.013558 2.600214 3.749021 3.007727 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744666 + H ( 9) 2.442265 2.891160 + H ( 10) 2.951567 2.337430 1.620349 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.60E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0818552213 3.48E-02 + 2 -134.9345814720 1.34E-02 + 3 -135.0994662212 4.00E-03 + 4 -135.1216090311 2.88E-03 + 5 -135.1513155937 2.92E-04 + 6 -135.1516255491 5.85E-05 + 7 -135.1516404092 8.42E-06 + 8 -135.1516407472 3.07E-06 + 9 -135.1516407840 8.85E-07 + 10 -135.1516407880 1.13E-07 + 11 -135.1516407881 2.91E-08 + 12 -135.1516407880 6.71E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 25.20 s + SCF energy in the final basis set = -135.1516407880 + Total energy in the final basis set = -135.1516407880 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.508 + -0.476 -0.474 -0.424 -0.396 -0.305 + -- Virtual -- + 0.065 0.105 0.111 0.120 0.150 0.161 0.180 0.212 + 0.259 0.293 0.301 0.358 0.362 0.371 0.419 0.447 + 0.468 0.484 0.502 0.515 0.526 0.533 0.552 0.586 + 0.599 0.618 0.636 0.676 0.762 0.792 0.812 0.858 + 0.866 0.946 0.971 1.010 1.022 1.057 1.094 1.103 + 1.126 1.173 1.183 1.204 1.206 1.221 1.248 1.306 + 1.322 1.329 1.343 1.360 1.421 1.427 1.466 1.488 + 1.557 1.572 1.609 1.623 1.688 1.749 1.868 1.883 + 2.252 2.268 2.303 2.337 2.417 2.433 2.484 2.549 + 2.612 2.662 2.668 2.679 2.794 2.806 2.835 2.842 + 2.888 2.924 2.941 2.979 2.993 2.996 3.069 3.078 + 3.108 3.127 3.146 3.219 3.221 3.248 3.271 3.305 + 3.315 3.327 3.363 3.401 3.437 3.444 3.469 3.484 + 3.503 3.522 3.555 3.619 3.647 3.651 3.678 3.729 + 3.750 3.785 3.810 3.829 3.848 3.872 3.899 3.919 + 3.941 3.962 3.992 4.031 4.041 4.086 4.118 4.140 + 4.150 4.193 4.201 4.254 4.268 4.316 4.323 4.349 + 4.373 4.465 4.482 4.684 4.698 4.740 4.756 4.814 + 4.837 4.873 4.892 4.917 4.969 5.038 5.100 5.149 + 5.174 5.242 5.275 5.284 5.329 5.357 5.378 5.460 + 5.524 5.558 5.661 5.725 5.788 5.796 5.826 5.880 + 6.032 6.066 6.152 6.720 12.131 12.790 13.414 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.508 + -0.476 -0.474 -0.424 -0.396 -0.305 + -- Virtual -- + 0.065 0.105 0.111 0.120 0.150 0.161 0.180 0.212 + 0.259 0.293 0.301 0.358 0.362 0.371 0.419 0.447 + 0.468 0.484 0.502 0.515 0.526 0.533 0.552 0.586 + 0.599 0.618 0.636 0.676 0.762 0.792 0.812 0.858 + 0.866 0.946 0.971 1.010 1.022 1.057 1.094 1.103 + 1.126 1.173 1.183 1.204 1.206 1.221 1.248 1.306 + 1.322 1.329 1.343 1.360 1.421 1.427 1.466 1.488 + 1.557 1.572 1.609 1.623 1.688 1.749 1.868 1.883 + 2.252 2.268 2.303 2.337 2.417 2.433 2.484 2.549 + 2.612 2.662 2.668 2.679 2.794 2.806 2.835 2.842 + 2.888 2.924 2.941 2.979 2.993 2.996 3.069 3.078 + 3.108 3.127 3.146 3.219 3.221 3.248 3.271 3.305 + 3.315 3.327 3.363 3.401 3.437 3.444 3.469 3.484 + 3.503 3.522 3.555 3.619 3.647 3.651 3.678 3.729 + 3.750 3.785 3.810 3.829 3.848 3.872 3.899 3.919 + 3.941 3.962 3.992 4.031 4.041 4.086 4.118 4.140 + 4.150 4.193 4.201 4.254 4.268 4.316 4.323 4.349 + 4.373 4.465 4.482 4.684 4.698 4.740 4.756 4.814 + 4.837 4.873 4.892 4.917 4.969 5.038 5.100 5.149 + 5.174 5.242 5.275 5.284 5.329 5.357 5.378 5.460 + 5.524 5.558 5.661 5.725 5.788 5.796 5.826 5.880 + 6.032 6.066 6.152 6.720 12.131 12.790 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322861 0.000000 + 2 C -0.128792 0.000000 + 3 N -0.419703 0.000000 + 4 H 0.103416 0.000000 + 5 H 0.100890 0.000000 + 6 H 0.096533 0.000000 + 7 H 0.116589 0.000000 + 8 H 0.112808 0.000000 + 9 H 0.168327 0.000000 + 10 H 0.172793 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9907 Y -0.7785 Z 0.2026 + Tot 1.2761 + Quadrupole Moments (Debye-Ang) + XX -24.3802 XY 2.1418 YY -20.2194 + XZ -0.2048 YZ -0.0995 ZZ -19.1575 + Octopole Moments (Debye-Ang^2) + XXX 4.0227 XXY -3.1253 XYY -2.4447 + YYY -1.7452 XXZ -0.7963 XYZ -0.0360 + YYZ -0.1848 XZZ -2.4431 YZZ -0.4281 + ZZZ 2.7001 + Hexadecapole Moments (Debye-Ang^3) + XXXX -190.0679 XXXY 12.4691 XXYY -37.8993 + XYYY 7.0782 YYYY -56.8056 XXXZ 10.6349 + XXYZ 0.2017 XYYZ 3.7840 YYYZ 5.7612 + XXZZ -35.2130 XYZZ 2.3951 YYZZ -17.7630 + XZZZ 9.0121 YZZZ 2.3736 ZZZZ -43.6397 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0051965 -0.0031964 0.0006817 -0.0024882 0.0004680 -0.0012182 + 2 0.0079922 -0.0073537 0.0038676 -0.0045132 -0.0009642 0.0008519 + 3 0.0008460 -0.0094623 0.0063185 -0.0001185 -0.0029668 0.0035067 + 7 8 9 10 + 1 0.0040390 -0.0035201 0.0008336 -0.0007958 + 2 0.0026136 -0.0024593 0.0006477 -0.0006826 + 3 -0.0010488 0.0028484 -0.0003870 0.0004636 + Max gradient component = 9.462E-03 + RMS gradient = 3.675E-03 + Gradient time: CPU 5.86 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2296375653 -0.2748478979 -0.0842052673 + 2 C -0.0637690112 0.5151624379 -0.2588649241 + 3 N -1.2554080028 -0.1014926807 0.3185933361 + 4 H 1.4585668686 -0.4187739620 0.9726540489 + 5 H 2.0773807549 0.1707424324 -0.6067015480 + 6 H 1.0818429071 -1.2800637079 -0.4789400421 + 7 H -0.2168069881 0.7391605767 -1.3161943717 + 8 H 0.0200170877 1.4771656709 0.2468545741 + 9 H -1.4119781254 -1.0101990816 -0.1013022877 + 10 H -1.1154862029 -0.2684562552 1.3084642225 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151640788 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -60.148 -60.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.951889 0.045009 0.062837 0.072000 0.075918 0.081308 + 0.082988 0.114422 0.144498 0.160000 0.164456 0.221402 + 0.298326 0.346411 0.347068 0.347261 0.348082 0.350413 + 0.368737 0.453884 0.454534 1.053400 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00007118 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00071056 + Step Taken. Stepsize is 0.087429 + + Maximum Tolerance Cnvgd? + Gradient 0.009650 0.000300 NO + Displacement 0.063469 0.001200 NO + Energy change 0.000815 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.075748 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2270859587 -0.2769866249 -0.0822479980 + 2 C -0.0634419904 0.5173505528 -0.2577891088 + 3 N -1.2542124041 -0.1028309908 0.3167506419 + 4 H 1.4496095332 -0.4259394063 0.9753575643 + 5 H 2.0766526051 0.1775994614 -0.5903572833 + 6 H 1.0894283125 -1.2800030891 -0.4921130653 + 7 H -0.2343825510 0.7326093235 -1.3129860530 + 8 H 0.0356932506 1.4854451678 0.2362351060 + 9 H -1.4147928736 -1.0135768211 -0.0984585566 + 10 H -1.1076429879 -0.2652700405 1.3059664933 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0454216152 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525532 + N ( 3) 2.519201 1.460361 + H ( 4) 1.090978 2.167896 2.801574 + H ( 5) 1.089306 2.192268 3.463546 1.791342 + H ( 6) 1.092237 2.148138 2.744567 1.735692 1.763198 + H ( 7) 2.160993 1.090412 2.096200 3.068319 2.484172 2.544979 + H ( 8) 2.151049 1.091373 2.047672 2.489749 2.561099 3.047713 + H ( 9) 2.742691 2.048237 1.013727 3.114996 3.721701 2.548935 + H ( 10) 2.716291 2.036709 1.013122 2.583536 3.732548 3.014945 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743499 + H ( 9) 2.432614 2.908787 + H ( 10) 2.935517 2.348733 1.620714 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.60E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0817421950 3.48E-02 + 2 -134.9352701691 1.34E-02 + 3 -135.1000433210 3.99E-03 + 4 -135.1221072764 2.88E-03 + 5 -135.1518192494 2.90E-04 + 6 -135.1521253827 5.86E-05 + 7 -135.1521402572 8.37E-06 + 8 -135.1521405924 3.03E-06 + 9 -135.1521406281 8.85E-07 + 10 -135.1521406321 1.11E-07 + 11 -135.1521406322 2.81E-08 + 12 -135.1521406322 6.31E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 27.24 s + SCF energy in the final basis set = -135.1521406322 + Total energy in the final basis set = -135.1521406322 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.508 + -0.475 -0.474 -0.424 -0.397 -0.305 + -- Virtual -- + 0.065 0.106 0.110 0.120 0.150 0.161 0.180 0.213 + 0.259 0.292 0.301 0.359 0.363 0.369 0.419 0.447 + 0.468 0.484 0.502 0.515 0.526 0.533 0.553 0.586 + 0.598 0.620 0.636 0.677 0.761 0.791 0.812 0.857 + 0.865 0.947 0.971 1.009 1.023 1.058 1.094 1.103 + 1.126 1.176 1.181 1.203 1.208 1.221 1.249 1.306 + 1.322 1.329 1.343 1.359 1.421 1.426 1.465 1.490 + 1.557 1.573 1.609 1.623 1.688 1.750 1.870 1.881 + 2.252 2.270 2.301 2.336 2.418 2.433 2.484 2.547 + 2.610 2.666 2.669 2.677 2.793 2.805 2.835 2.842 + 2.887 2.922 2.940 2.982 2.993 2.995 3.074 3.077 + 3.108 3.123 3.147 3.220 3.221 3.244 3.271 3.308 + 3.314 3.332 3.360 3.401 3.436 3.443 3.471 3.487 + 3.501 3.524 3.553 3.622 3.647 3.650 3.678 3.731 + 3.753 3.783 3.813 3.825 3.847 3.875 3.899 3.919 + 3.941 3.961 3.991 4.029 4.042 4.085 4.120 4.136 + 4.150 4.194 4.197 4.254 4.271 4.314 4.323 4.353 + 4.371 4.468 4.482 4.689 4.697 4.744 4.756 4.815 + 4.833 4.872 4.890 4.919 4.968 5.033 5.098 5.149 + 5.177 5.244 5.275 5.286 5.323 5.356 5.379 5.455 + 5.523 5.558 5.661 5.736 5.781 5.797 5.823 5.880 + 6.034 6.065 6.149 6.720 12.136 12.800 13.412 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.508 + -0.475 -0.474 -0.424 -0.397 -0.305 + -- Virtual -- + 0.065 0.106 0.110 0.120 0.150 0.161 0.180 0.213 + 0.259 0.292 0.301 0.359 0.363 0.369 0.419 0.447 + 0.468 0.484 0.502 0.515 0.526 0.533 0.553 0.586 + 0.598 0.620 0.636 0.677 0.761 0.791 0.812 0.857 + 0.865 0.947 0.971 1.009 1.023 1.058 1.094 1.103 + 1.126 1.176 1.181 1.203 1.208 1.221 1.249 1.306 + 1.322 1.329 1.343 1.359 1.421 1.426 1.465 1.490 + 1.557 1.573 1.609 1.623 1.688 1.750 1.870 1.881 + 2.252 2.270 2.301 2.336 2.418 2.433 2.484 2.547 + 2.610 2.666 2.669 2.677 2.793 2.805 2.835 2.842 + 2.887 2.922 2.940 2.982 2.993 2.995 3.074 3.077 + 3.108 3.123 3.147 3.220 3.221 3.244 3.271 3.308 + 3.314 3.332 3.360 3.401 3.436 3.443 3.471 3.487 + 3.501 3.524 3.553 3.622 3.647 3.650 3.678 3.731 + 3.753 3.783 3.813 3.825 3.847 3.875 3.899 3.919 + 3.941 3.961 3.991 4.029 4.042 4.085 4.120 4.136 + 4.150 4.194 4.197 4.254 4.271 4.314 4.323 4.353 + 4.371 4.468 4.482 4.689 4.697 4.744 4.756 4.815 + 4.833 4.872 4.890 4.919 4.968 5.033 5.098 5.149 + 5.177 5.244 5.275 5.286 5.323 5.356 5.379 5.455 + 5.523 5.558 5.661 5.736 5.781 5.797 5.823 5.880 + 6.034 6.065 6.149 6.720 12.136 12.800 13.412 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322463 0.000000 + 2 C -0.129686 0.000000 + 3 N -0.419610 0.000000 + 4 H 0.103090 0.000000 + 5 H 0.101087 0.000000 + 6 H 0.096365 0.000000 + 7 H 0.116990 0.000000 + 8 H 0.113129 0.000000 + 9 H 0.169567 0.000000 + 10 H 0.171531 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9957 Y -0.7730 Z 0.1994 + Tot 1.2762 + Quadrupole Moments (Debye-Ang) + XX -24.3761 XY 2.1597 YY -20.1814 + XZ -0.1489 YZ -0.0814 ZZ -19.1972 + Octopole Moments (Debye-Ang^2) + XXX 4.0185 XXY -3.1331 XYY -2.4222 + YYY -1.6983 XXZ -0.8352 XYZ -0.0088 + YYZ -0.2112 XZZ -2.4349 YZZ -0.4494 + ZZZ 2.6710 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.6940 XXXY 12.5171 XXYY -37.7717 + XYYY 7.1471 YYYY -56.8958 XXXZ 10.6158 + XXYZ 0.2322 XYYZ 3.7236 YYYZ 5.7804 + XXZZ -35.2461 XYZZ 2.3242 YYZZ -17.7995 + XZZZ 8.9818 YZZZ 2.4313 ZZZZ -43.6043 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0051381 -0.0024680 0.0006846 -0.0021375 -0.0005941 -0.0009057 + 2 0.0084372 -0.0052044 0.0019126 -0.0040220 -0.0013239 -0.0005908 + 3 0.0020358 -0.0073082 0.0032433 -0.0000936 -0.0022546 0.0023679 + 7 8 9 10 + 1 0.0018575 -0.0014718 -0.0002547 0.0001517 + 2 0.0021089 -0.0010272 -0.0002377 -0.0000526 + 3 0.0000661 0.0021196 -0.0000173 -0.0001590 + Max gradient component = 8.437E-03 + RMS gradient = 2.907E-03 + Gradient time: CPU 6.10 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2270859587 -0.2769866249 -0.0822479980 + 2 C -0.0634419904 0.5173505528 -0.2577891088 + 3 N -1.2542124041 -0.1028309908 0.3167506419 + 4 H 1.4496095332 -0.4259394063 0.9753575643 + 5 H 2.0766526051 0.1775994614 -0.5903572833 + 6 H 1.0894283125 -1.2800030891 -0.4921130653 + 7 H -0.2343825510 0.7326093235 -1.3129860530 + 8 H 0.0356932506 1.4854451678 0.2362351060 + 9 H -1.4147928736 -1.0135768211 -0.0984585566 + 10 H -1.1076429879 -0.2652700405 1.3059664933 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152140632 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -60.000 -60.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.022372 0.045021 0.072002 0.075923 0.081308 0.083126 + 0.114469 0.141588 0.159465 0.160000 0.192850 0.232716 + 0.298422 0.346448 0.347068 0.347390 0.348080 0.365209 + 0.369880 0.453988 0.458412 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00086385 + Step Taken. Stepsize is 0.191746 + + Maximum Tolerance Cnvgd? + Gradient 0.003346 0.000300 NO + Displacement 0.141329 0.001200 NO + Energy change -0.000500 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.150979 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2222241339 -0.2861470822 -0.0838431620 + 2 C -0.0621481516 0.5181597985 -0.2516195233 + 3 N -1.2551534265 -0.0996651164 0.3202667127 + 4 H 1.4370087281 -0.4398354452 0.9746934356 + 5 H 2.0764932149 0.1955637497 -0.5567901646 + 6 H 1.1082125025 -1.2778105233 -0.5301785369 + 7 H -0.2573902638 0.7087135342 -1.3069037141 + 8 H 0.0597326914 1.4978826531 0.2148177165 + 9 H -1.4088529877 -1.0124915145 -0.0918119150 + 10 H -1.1161295879 -0.2559725212 1.3117268917 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0547197033 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524687 + N ( 3) 2.517038 1.460145 + H ( 4) 1.090987 2.160803 2.791367 + H ( 5) 1.088807 2.184258 3.457782 1.777108 + H ( 6) 1.093440 2.161677 2.774308 1.753553 1.763266 + H ( 7) 2.162148 1.089979 2.072846 3.065263 2.504597 2.532677 + H ( 8) 2.150197 1.091914 2.071763 2.495807 2.521653 3.059216 + H ( 9) 2.729507 2.045005 1.013254 3.092620 3.717962 2.568692 + H ( 10) 2.723311 2.038188 1.013288 2.581843 3.726672 3.063408 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743270 + H ( 9) 2.401013 2.924507 + H ( 10) 2.919808 2.379468 1.621089 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000001 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0827104056 3.48E-02 + 2 -134.9360366246 1.34E-02 + 3 -135.1006657357 3.99E-03 + 4 -135.1226453998 2.88E-03 + 5 -135.1523574585 2.88E-04 + 6 -135.1526598183 5.86E-05 + 7 -135.1526746893 8.36E-06 + 8 -135.1526750220 3.01E-06 + 9 -135.1526750572 8.81E-07 + 10 -135.1526750611 1.08E-07 + 11 -135.1526750612 2.65E-08 + 12 -135.1526750612 5.52E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 25.49 s + SCF energy in the final basis set = -135.1526750612 + Total energy in the final basis set = -135.1526750612 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.507 + -0.477 -0.474 -0.423 -0.398 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.180 0.213 + 0.259 0.291 0.302 0.360 0.362 0.368 0.420 0.447 + 0.468 0.484 0.502 0.514 0.526 0.534 0.553 0.586 + 0.597 0.623 0.637 0.677 0.760 0.789 0.811 0.856 + 0.864 0.950 0.970 1.008 1.025 1.058 1.094 1.103 + 1.126 1.180 1.180 1.202 1.209 1.219 1.250 1.307 + 1.321 1.331 1.344 1.359 1.422 1.424 1.463 1.492 + 1.563 1.571 1.608 1.621 1.689 1.752 1.872 1.876 + 2.250 2.278 2.296 2.333 2.418 2.435 2.483 2.546 + 2.609 2.665 2.672 2.677 2.792 2.808 2.833 2.844 + 2.890 2.918 2.938 2.987 2.991 2.993 3.075 3.088 + 3.106 3.115 3.148 3.220 3.227 3.237 3.270 3.308 + 3.314 3.334 3.359 3.400 3.438 3.439 3.473 3.492 + 3.499 3.530 3.551 3.630 3.643 3.647 3.681 3.735 + 3.763 3.780 3.816 3.820 3.845 3.887 3.895 3.921 + 3.936 3.958 3.991 4.024 4.043 4.081 4.122 4.131 + 4.150 4.191 4.197 4.255 4.274 4.310 4.324 4.356 + 4.368 4.470 4.482 4.695 4.701 4.753 4.757 4.814 + 4.828 4.874 4.880 4.925 4.967 5.030 5.098 5.139 + 5.182 5.253 5.270 5.296 5.315 5.354 5.377 5.451 + 5.523 5.557 5.662 5.746 5.776 5.803 5.813 5.880 + 6.037 6.064 6.146 6.719 12.147 12.818 13.415 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.507 + -0.477 -0.474 -0.423 -0.398 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.180 0.213 + 0.259 0.291 0.302 0.360 0.362 0.368 0.420 0.447 + 0.468 0.484 0.502 0.514 0.526 0.534 0.553 0.586 + 0.597 0.623 0.637 0.677 0.760 0.789 0.811 0.856 + 0.864 0.950 0.970 1.008 1.025 1.058 1.094 1.103 + 1.126 1.180 1.180 1.202 1.209 1.219 1.250 1.307 + 1.321 1.331 1.344 1.359 1.422 1.424 1.463 1.492 + 1.563 1.571 1.608 1.621 1.689 1.752 1.872 1.876 + 2.250 2.278 2.296 2.333 2.418 2.435 2.483 2.546 + 2.609 2.665 2.672 2.677 2.792 2.808 2.833 2.844 + 2.890 2.918 2.938 2.987 2.991 2.993 3.075 3.088 + 3.106 3.115 3.148 3.220 3.227 3.237 3.270 3.308 + 3.314 3.334 3.359 3.400 3.438 3.439 3.473 3.492 + 3.499 3.530 3.551 3.630 3.643 3.647 3.681 3.735 + 3.763 3.780 3.816 3.820 3.845 3.887 3.895 3.921 + 3.936 3.958 3.991 4.024 4.043 4.081 4.122 4.131 + 4.150 4.191 4.197 4.255 4.274 4.310 4.324 4.356 + 4.368 4.470 4.482 4.695 4.701 4.753 4.757 4.814 + 4.828 4.874 4.880 4.925 4.967 5.030 5.098 5.139 + 5.182 5.253 5.270 5.296 5.315 5.354 5.377 5.451 + 5.523 5.557 5.662 5.746 5.776 5.803 5.813 5.880 + 6.037 6.064 6.146 6.719 12.147 12.818 13.415 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320922 0.000000 + 2 C -0.131668 0.000000 + 3 N -0.419370 0.000000 + 4 H 0.101739 0.000000 + 5 H 0.100528 0.000000 + 6 H 0.097492 0.000000 + 7 H 0.117059 0.000000 + 8 H 0.114312 0.000000 + 9 H 0.170372 0.000000 + 10 H 0.170459 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0038 Y -0.7643 Z 0.2061 + Tot 1.2784 + Quadrupole Moments (Debye-Ang) + XX -24.3747 XY 2.1812 YY -20.1368 + XZ -0.1254 YZ -0.0108 ZZ -19.2389 + Octopole Moments (Debye-Ang^2) + XXX 4.1016 XXY -3.0757 XYY -2.3123 + YYY -1.5649 XXZ -0.7718 XYZ 0.0672 + YYZ -0.2955 XZZ -2.5010 YZZ -0.5045 + ZZZ 2.6274 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.6424 XXXY 12.7707 XXYY -37.6809 + XYYY 7.3818 YYYY -56.8310 XXXZ 10.8449 + XXYZ 0.2548 XYYZ 3.6803 YYYZ 5.7279 + XXZZ -35.2744 XYZZ 2.2981 YYZZ -17.8685 + XZZZ 9.1131 YZZZ 2.4509 ZZZZ -43.6301 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0028701 -0.0009103 0.0002420 -0.0013219 -0.0009902 -0.0001291 + 2 0.0053072 -0.0019669 -0.0003840 -0.0015908 -0.0012035 -0.0015215 + 3 0.0018251 -0.0023281 -0.0003476 -0.0000475 -0.0008733 0.0002939 + 7 8 9 10 + 1 -0.0004849 0.0006267 -0.0002794 0.0003770 + 2 0.0007475 0.0004852 -0.0001162 0.0002429 + 3 0.0009399 0.0005782 0.0001305 -0.0001712 + Max gradient component = 5.307E-03 + RMS gradient = 1.450E-03 + Gradient time: CPU 6.03 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2222241339 -0.2861470822 -0.0838431620 + 2 C -0.0621481516 0.5181597985 -0.2516195233 + 3 N -1.2551534265 -0.0996651164 0.3202667127 + 4 H 1.4370087281 -0.4398354452 0.9746934356 + 5 H 2.0764932149 0.1955637497 -0.5567901646 + 6 H 1.1082125025 -1.2778105233 -0.5301785369 + 7 H -0.2573902638 0.7087135342 -1.3069037141 + 8 H 0.0597326914 1.4978826531 0.2148177165 + 9 H -1.4088529877 -1.0124915145 -0.0918119150 + 10 H -1.1161295879 -0.2559725212 1.3117268917 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152675061 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -60.000 -60.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015904 0.045020 0.072002 0.075862 0.081309 0.083095 + 0.114486 0.147235 0.159977 0.160000 0.161458 0.194992 + 0.236124 0.298451 0.346454 0.347092 0.347408 0.348090 + 0.367736 0.378104 0.454015 0.458461 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00015804 + Step Taken. Stepsize is 0.086260 + + Maximum Tolerance Cnvgd? + Gradient 0.001568 0.000300 NO + Displacement 0.060278 0.001200 NO + Energy change -0.000534 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.072736 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2205053232 -0.2918382385 -0.0857639960 + 2 C -0.0615107033 0.5170025378 -0.2489142403 + 3 N -1.2571096684 -0.0964004261 0.3234804588 + 4 H 1.4372714609 -0.4488385293 0.9721233010 + 5 H 2.0762899943 0.2068953938 -0.5407935706 + 6 H 1.1167550004 -1.2744419167 -0.5502120502 + 7 H -0.2586647908 0.6955535593 -1.3069145489 + 8 H 0.0637074730 1.5003441977 0.2065720489 + 9 H -1.4084962723 -1.0109389734 -0.0857246835 + 10 H -1.1247509640 -0.2489400718 1.3165050214 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0319105232 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524600 + N ( 3) 2.518780 1.460601 + H ( 4) 1.091221 2.161048 2.793679 + H ( 5) 1.090025 2.179805 3.456951 1.768403 + H ( 6) 1.091781 2.165263 2.790404 1.761209 1.764981 + H ( 7) 2.157335 1.090924 2.069365 3.062654 2.505542 2.518980 + H ( 8) 2.153035 1.090921 2.075529 2.504408 2.506403 3.062853 + H ( 9) 2.725574 2.043430 1.013286 3.087619 3.719401 2.581100 + H ( 10) 2.732842 2.041491 1.013353 2.592782 3.728808 3.092028 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744206 + H ( 9) 2.392809 2.925639 + H ( 10) 2.919675 2.388384 1.620926 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000001 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0821607370 3.48E-02 + 2 -134.9361437572 1.34E-02 + 3 -135.1007776931 3.99E-03 + 4 -135.1227362297 2.88E-03 + 5 -135.1524570218 2.89E-04 + 6 -135.1527600071 5.86E-05 + 7 -135.1527748716 8.37E-06 + 8 -135.1527752047 3.02E-06 + 9 -135.1527752400 8.81E-07 + 10 -135.1527752439 1.08E-07 + 11 -135.1527752440 2.65E-08 + 12 -135.1527752441 5.41E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 26.02 s + SCF energy in the final basis set = -135.1527752441 + Total energy in the final basis set = -135.1527752441 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.423 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.259 0.291 0.303 0.359 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.552 0.586 + 0.597 0.623 0.638 0.677 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.007 1.026 1.058 1.094 1.103 + 1.125 1.181 1.181 1.202 1.208 1.218 1.250 1.308 + 1.320 1.332 1.344 1.359 1.422 1.424 1.462 1.493 + 1.567 1.569 1.607 1.620 1.689 1.752 1.871 1.874 + 2.248 2.283 2.295 2.331 2.417 2.436 2.483 2.546 + 2.607 2.664 2.673 2.675 2.791 2.810 2.833 2.844 + 2.892 2.915 2.938 2.989 2.991 2.994 3.075 3.091 + 3.104 3.113 3.148 3.219 3.227 3.235 3.271 3.307 + 3.314 3.334 3.358 3.400 3.438 3.440 3.474 3.492 + 3.501 3.530 3.552 3.631 3.641 3.648 3.683 3.736 + 3.768 3.778 3.818 3.819 3.845 3.891 3.894 3.924 + 3.930 3.957 3.991 4.022 4.043 4.079 4.123 4.130 + 4.149 4.189 4.199 4.255 4.273 4.308 4.324 4.356 + 4.367 4.469 4.482 4.695 4.703 4.756 4.759 4.813 + 4.827 4.874 4.877 4.928 4.966 5.030 5.098 5.132 + 5.185 5.257 5.265 5.302 5.313 5.354 5.376 5.451 + 5.523 5.557 5.661 5.746 5.776 5.805 5.809 5.880 + 6.037 6.064 6.145 6.718 12.147 12.821 13.414 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.423 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.259 0.291 0.303 0.359 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.552 0.586 + 0.597 0.623 0.638 0.677 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.007 1.026 1.058 1.094 1.103 + 1.125 1.181 1.181 1.202 1.208 1.218 1.250 1.308 + 1.320 1.332 1.344 1.359 1.422 1.424 1.462 1.493 + 1.567 1.569 1.607 1.620 1.689 1.752 1.871 1.874 + 2.248 2.283 2.295 2.331 2.417 2.436 2.483 2.546 + 2.607 2.664 2.673 2.675 2.791 2.810 2.833 2.844 + 2.892 2.915 2.938 2.989 2.991 2.994 3.075 3.091 + 3.104 3.113 3.148 3.219 3.227 3.235 3.271 3.307 + 3.314 3.334 3.358 3.400 3.438 3.440 3.474 3.492 + 3.501 3.530 3.552 3.631 3.641 3.648 3.683 3.736 + 3.768 3.778 3.818 3.819 3.845 3.891 3.894 3.924 + 3.930 3.957 3.991 4.022 4.043 4.079 4.123 4.130 + 4.149 4.189 4.199 4.255 4.273 4.308 4.324 4.356 + 4.367 4.469 4.482 4.695 4.703 4.756 4.759 4.813 + 4.827 4.874 4.877 4.928 4.966 5.030 5.098 5.132 + 5.185 5.257 5.265 5.302 5.313 5.354 5.376 5.451 + 5.523 5.557 5.661 5.746 5.776 5.805 5.809 5.880 + 6.037 6.064 6.145 6.718 12.147 12.821 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320328 0.000000 + 2 C -0.132264 0.000000 + 3 N -0.419548 0.000000 + 4 H 0.100979 0.000000 + 5 H 0.099641 0.000000 + 6 H 0.098956 0.000000 + 7 H 0.116671 0.000000 + 8 H 0.115210 0.000000 + 9 H 0.170207 0.000000 + 10 H 0.170475 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0046 Y -0.7620 Z 0.2137 + Tot 1.2789 + Quadrupole Moments (Debye-Ang) + XX -24.3721 XY 2.1923 YY -20.1239 + XZ -0.1355 YZ 0.0247 ZZ -19.2462 + Octopole Moments (Debye-Ang^2) + XXX 4.1356 XXY -3.0560 XYY -2.2570 + YYY -1.4943 XXZ -0.6813 XYZ 0.0956 + YYZ -0.3299 XZZ -2.5354 YZZ -0.5211 + ZZZ 2.6116 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.9576 XXXY 12.9937 XXYY -37.6817 + XYYY 7.5206 YYYY -56.6961 XXXZ 11.0815 + XXYZ 0.2486 XYYZ 3.6802 YYYZ 5.6919 + XXZZ -35.3335 XYZZ 2.3106 YYZZ -17.8876 + XZZZ 9.2272 YZZZ 2.4494 ZZZZ -43.6900 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008752 -0.0000869 0.0000881 -0.0005085 -0.0003864 0.0000631 + 2 0.0017692 -0.0002434 -0.0004547 -0.0003532 -0.0004693 -0.0007213 + 3 0.0007111 -0.0002304 -0.0005361 0.0000251 -0.0002481 -0.0000558 + 7 8 9 10 + 1 -0.0005607 0.0005461 -0.0001230 0.0000931 + 2 0.0001665 0.0003535 -0.0001580 0.0001105 + 3 0.0004178 -0.0000357 0.0000530 -0.0001009 + Max gradient component = 1.769E-03 + RMS gradient = 4.960E-04 + Gradient time: CPU 6.00 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2205053232 -0.2918382385 -0.0857639960 + 2 C -0.0615107033 0.5170025378 -0.2489142403 + 3 N -1.2571096684 -0.0964004261 0.3234804588 + 4 H 1.4372714609 -0.4488385293 0.9721233010 + 5 H 2.0762899943 0.2068953938 -0.5407935706 + 6 H 1.1167550004 -1.2744419167 -0.5502120502 + 7 H -0.2586647908 0.6955535593 -1.3069145489 + 8 H 0.0637074730 1.5003441977 0.2065720489 + 9 H -1.4084962723 -1.0109389734 -0.0857246835 + 10 H -1.1247509640 -0.2489400718 1.3165050214 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152775244 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -60.000 -60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014618 0.045000 0.072005 0.074389 0.081304 0.083106 + 0.114395 0.139599 0.158891 0.159990 0.160000 0.160199 + 0.189234 0.227043 0.298447 0.346477 0.346951 0.347376 + 0.348062 0.355243 0.369051 0.453998 0.457601 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002946 + Step Taken. Stepsize is 0.028075 + + Maximum Tolerance Cnvgd? + Gradient 0.000976 0.000300 NO + Displacement 0.016409 0.001200 NO + Energy change -0.000100 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.030439 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2202386794 -0.2941996804 -0.0865966826 + 2 C -0.0614967603 0.5155491454 -0.2481260533 + 3 N -1.2587009558 -0.0944747226 0.3248138151 + 4 H 1.4404065656 -0.4527101910 0.9704963941 + 5 H 2.0757153395 0.2119934366 -0.5355664516 + 6 H 1.1197990373 -1.2726915251 -0.5575901785 + 7 H -0.2550840451 0.6902375831 -1.3079272587 + 8 H 0.0617362720 1.4994459673 0.2051473765 + 9 H -1.4101308266 -1.0096528602 -0.0827617567 + 10 H -1.1284864529 -0.2450996203 1.3184685361 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0179514614 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524674 + N ( 3) 2.520772 1.460715 + H ( 4) 1.091350 2.162933 2.798289 + H ( 5) 1.090709 2.177715 3.457240 1.764560 + H ( 6) 1.090582 2.165417 2.797158 1.763578 1.765942 + H ( 7) 2.153449 1.091408 2.070957 3.061410 2.501576 2.511255 + H ( 8) 2.155089 1.090273 2.073272 2.509463 2.502459 3.063660 + H ( 9) 2.725937 2.042645 1.013213 3.089515 3.721367 2.587508 + H ( 10) 2.737358 2.042369 1.013407 2.600653 3.730052 3.103277 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744875 + H ( 9) 2.392654 2.923159 + H ( 10) 2.921582 2.387374 1.620898 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0821417627 3.48E-02 + 2 -134.9361711669 1.34E-02 + 3 -135.1008105150 3.99E-03 + 4 -135.1227620859 2.88E-03 + 5 -135.1524728597 2.89E-04 + 6 -135.1527765835 5.85E-05 + 7 -135.1527914304 8.37E-06 + 8 -135.1527917636 3.02E-06 + 9 -135.1527917991 8.80E-07 + 10 -135.1527918030 1.08E-07 + 11 -135.1527918031 2.65E-08 + 12 -135.1527918031 5.43E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 26.45 s + SCF energy in the final basis set = -135.1527918031 + Total energy in the final basis set = -135.1527918031 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.259 0.291 0.303 0.359 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.855 + 0.863 0.951 0.970 1.007 1.026 1.058 1.094 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.250 1.308 + 1.320 1.333 1.344 1.359 1.422 1.425 1.461 1.493 + 1.568 1.569 1.606 1.620 1.689 1.752 1.870 1.875 + 2.247 2.284 2.294 2.330 2.417 2.437 2.483 2.547 + 2.607 2.664 2.673 2.674 2.791 2.811 2.833 2.845 + 2.892 2.914 2.938 2.988 2.991 2.995 3.075 3.092 + 3.104 3.113 3.148 3.219 3.227 3.235 3.272 3.307 + 3.314 3.334 3.357 3.399 3.437 3.441 3.474 3.492 + 3.501 3.530 3.554 3.632 3.640 3.649 3.684 3.735 + 3.770 3.778 3.819 3.820 3.845 3.891 3.894 3.924 + 3.928 3.957 3.991 4.021 4.044 4.078 4.123 4.129 + 4.148 4.189 4.200 4.255 4.272 4.308 4.324 4.356 + 4.367 4.468 4.482 4.695 4.704 4.756 4.761 4.812 + 4.827 4.873 4.878 4.930 4.966 5.031 5.099 5.130 + 5.186 5.258 5.264 5.305 5.313 5.354 5.376 5.451 + 5.523 5.557 5.661 5.747 5.776 5.803 5.810 5.880 + 6.037 6.064 6.146 6.718 12.147 12.824 13.414 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.259 0.291 0.303 0.359 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.855 + 0.863 0.951 0.970 1.007 1.026 1.058 1.094 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.250 1.308 + 1.320 1.333 1.344 1.359 1.422 1.425 1.461 1.493 + 1.568 1.569 1.606 1.620 1.689 1.752 1.870 1.875 + 2.247 2.284 2.294 2.330 2.417 2.437 2.483 2.547 + 2.607 2.664 2.673 2.674 2.791 2.811 2.833 2.845 + 2.892 2.914 2.938 2.988 2.991 2.995 3.075 3.092 + 3.104 3.113 3.148 3.219 3.227 3.235 3.272 3.307 + 3.314 3.334 3.357 3.399 3.437 3.441 3.474 3.492 + 3.501 3.530 3.554 3.632 3.640 3.649 3.684 3.735 + 3.770 3.778 3.819 3.820 3.845 3.891 3.894 3.924 + 3.928 3.957 3.991 4.021 4.044 4.078 4.123 4.129 + 4.148 4.189 4.200 4.255 4.272 4.308 4.324 4.356 + 4.367 4.468 4.482 4.695 4.704 4.756 4.761 4.812 + 4.827 4.873 4.878 4.930 4.966 5.031 5.099 5.130 + 5.186 5.258 5.264 5.305 5.313 5.354 5.376 5.451 + 5.523 5.557 5.661 5.747 5.776 5.803 5.810 5.880 + 6.037 6.064 6.146 6.718 12.147 12.824 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320223 0.000000 + 2 C -0.132446 0.000000 + 3 N -0.419570 0.000000 + 4 H 0.100699 0.000000 + 5 H 0.099267 0.000000 + 6 H 0.099684 0.000000 + 7 H 0.116470 0.000000 + 8 H 0.115532 0.000000 + 9 H 0.169951 0.000000 + 10 H 0.170636 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0043 Y -0.7625 Z 0.2174 + Tot 1.2796 + Quadrupole Moments (Debye-Ang) + XX -24.3695 XY 2.1967 YY -20.1255 + XZ -0.1438 YZ 0.0385 ZZ -19.2440 + Octopole Moments (Debye-Ang^2) + XXX 4.1547 XXY -3.0542 XYY -2.2356 + YYY -1.4666 XXZ -0.6335 XYZ 0.0995 + YYZ -0.3386 XZZ -2.5411 YZZ -0.5199 + ZZZ 2.6059 + Hexadecapole Moments (Debye-Ang^3) + XXXX -190.2185 XXXY 13.1242 XXYY -37.7005 + XYYY 7.5836 YYYY -56.5989 XXXZ 11.2078 + XXYZ 0.2390 XYYZ 3.6852 YYYZ 5.6702 + XXZZ -35.3791 XYZZ 2.3252 YYZZ -17.8832 + XZZZ 9.2790 YZZZ 2.4395 ZZZZ -43.7179 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000298 0.0000971 -0.0000100 -0.0000438 -0.0000369 0.0000509 + 2 0.0000732 0.0001453 -0.0001624 0.0000750 -0.0000621 -0.0000852 + 3 -0.0000025 0.0002134 -0.0002079 0.0000391 0.0000300 0.0000103 + 7 8 9 10 + 1 -0.0001658 0.0000876 0.0000130 -0.0000217 + 2 -0.0000308 0.0000510 -0.0000490 0.0000448 + 3 0.0000494 -0.0000978 0.0000022 -0.0000361 + Max gradient component = 2.134E-04 + RMS gradient = 8.836E-05 + Gradient time: CPU 6.04 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2202386794 -0.2941996804 -0.0865966826 + 2 C -0.0614967603 0.5155491454 -0.2481260533 + 3 N -1.2587009558 -0.0944747226 0.3248138151 + 4 H 1.4404065656 -0.4527101910 0.9704963941 + 5 H 2.0757153395 0.2119934366 -0.5355664516 + 6 H 1.1197990373 -1.2726915251 -0.5575901785 + 7 H -0.2550840451 0.6902375831 -1.3079272587 + 8 H 0.0617362720 1.4994459673 0.2051473765 + 9 H -1.4101308266 -1.0096528602 -0.0827617567 + 10 H -1.1284864529 -0.2450996203 1.3184685361 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152791803 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -60.000 -60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015863 0.044839 0.071062 0.072011 0.081314 0.083167 + 0.113276 0.125419 0.157265 0.159999 0.160044 0.160209 + 0.188470 0.222032 0.298480 0.346460 0.346844 0.347468 + 0.347825 0.351380 0.368964 0.453982 0.457134 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000125 + Step Taken. Stepsize is 0.003622 + + Maximum Tolerance Cnvgd? + Gradient 0.000223 0.000300 YES + Displacement 0.001816 0.001200 NO + Energy change -0.000017 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004944 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2202966767 -0.2943557236 -0.0865704893 + 2 C -0.0615696262 0.5151552522 -0.2482012875 + 3 N -1.2590397688 -0.0942040065 0.3249328145 + 4 H 1.4414213297 -0.4529113575 0.9703216758 + 5 H 2.0753799767 0.2126522682 -0.5356432273 + 6 H 1.1199319750 -1.2725497187 -0.5578496305 + 7 H -0.2536232197 0.6898930541 -1.3083312478 + 8 H 0.0609292843 1.4988796207 0.2055383784 + 9 H -1.4110294472 -1.0093675689 -0.0824399607 + 10 H -1.1287003271 -0.2447942872 1.3186007149 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0151428926 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524668 + N ( 3) 2.521211 1.460731 + H ( 4) 1.091356 2.163546 2.799587 + H ( 5) 1.090821 2.177311 3.457327 1.764315 + H ( 6) 1.090431 2.165114 2.797733 1.763652 1.766125 + H ( 7) 2.152646 1.091464 2.072009 3.061280 2.499812 2.510191 + H ( 8) 2.155262 1.090229 2.072315 2.510008 2.502347 3.063506 + H ( 9) 2.726745 2.042716 1.013202 3.091023 3.722066 2.588638 + H ( 10) 2.737654 2.042342 1.013431 2.601949 3.730095 3.103819 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745051 + H ( 9) 2.393718 2.922481 + H ( 10) 2.922357 2.386320 1.620863 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0821095685 3.48E-02 + 2 -134.9361652910 1.34E-02 + 3 -135.1008109858 3.99E-03 + 4 -135.1227638792 2.88E-03 + 5 -135.1524733751 2.89E-04 + 6 -135.1527772821 5.85E-05 + 7 -135.1527921262 8.38E-06 + 8 -135.1527924595 3.02E-06 + 9 -135.1527924950 8.80E-07 + 10 -135.1527924989 1.08E-07 + 11 -135.1527924990 2.65E-08 + 12 -135.1527924990 5.42E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 26.55 s + SCF energy in the final basis set = -135.1527924990 + Total energy in the final basis set = -135.1527924990 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.359 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.535 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.855 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.250 1.308 + 1.320 1.333 1.344 1.359 1.422 1.425 1.461 1.493 + 1.568 1.569 1.606 1.620 1.689 1.752 1.870 1.875 + 2.247 2.285 2.294 2.330 2.417 2.437 2.483 2.547 + 2.607 2.664 2.673 2.673 2.791 2.811 2.833 2.845 + 2.893 2.914 2.938 2.988 2.991 2.995 3.075 3.092 + 3.104 3.113 3.148 3.219 3.227 3.234 3.272 3.307 + 3.314 3.334 3.357 3.399 3.437 3.441 3.474 3.492 + 3.501 3.530 3.554 3.632 3.640 3.649 3.684 3.735 + 3.770 3.778 3.819 3.820 3.845 3.892 3.894 3.924 + 3.928 3.957 3.991 4.021 4.044 4.078 4.123 4.130 + 4.148 4.188 4.200 4.255 4.272 4.308 4.324 4.356 + 4.367 4.468 4.482 4.695 4.704 4.756 4.761 4.812 + 4.827 4.872 4.878 4.930 4.966 5.031 5.099 5.130 + 5.186 5.258 5.264 5.305 5.313 5.354 5.376 5.451 + 5.523 5.557 5.661 5.747 5.776 5.803 5.810 5.880 + 6.037 6.064 6.145 6.718 12.147 12.824 13.414 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.359 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.535 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.855 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.250 1.308 + 1.320 1.333 1.344 1.359 1.422 1.425 1.461 1.493 + 1.568 1.569 1.606 1.620 1.689 1.752 1.870 1.875 + 2.247 2.285 2.294 2.330 2.417 2.437 2.483 2.547 + 2.607 2.664 2.673 2.673 2.791 2.811 2.833 2.845 + 2.893 2.914 2.938 2.988 2.991 2.995 3.075 3.092 + 3.104 3.113 3.148 3.219 3.227 3.234 3.272 3.307 + 3.314 3.334 3.357 3.399 3.437 3.441 3.474 3.492 + 3.501 3.530 3.554 3.632 3.640 3.649 3.684 3.735 + 3.770 3.778 3.819 3.820 3.845 3.892 3.894 3.924 + 3.928 3.957 3.991 4.021 4.044 4.078 4.123 4.130 + 4.148 4.188 4.200 4.255 4.272 4.308 4.324 4.356 + 4.367 4.468 4.482 4.695 4.704 4.756 4.761 4.812 + 4.827 4.872 4.878 4.930 4.966 5.031 5.099 5.130 + 5.186 5.258 5.264 5.305 5.313 5.354 5.376 5.451 + 5.523 5.557 5.661 5.747 5.776 5.803 5.810 5.880 + 6.037 6.064 6.145 6.718 12.147 12.824 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320224 0.000000 + 2 C -0.132436 0.000000 + 3 N -0.419561 0.000000 + 4 H 0.100702 0.000000 + 5 H 0.099228 0.000000 + 6 H 0.099741 0.000000 + 7 H 0.116459 0.000000 + 8 H 0.115524 0.000000 + 9 H 0.169890 0.000000 + 10 H 0.170676 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0040 Y -0.7631 Z 0.2175 + Tot 1.2797 + Quadrupole Moments (Debye-Ang) + XX -24.3690 XY 2.1985 YY -20.1277 + XZ -0.1448 YZ 0.0384 ZZ -19.2423 + Octopole Moments (Debye-Ang^2) + XXX 4.1544 XXY -3.0570 XYY -2.2340 + YYY -1.4651 XXZ -0.6288 XYZ 0.0981 + YYZ -0.3381 XZZ -2.5380 YZZ -0.5179 + ZZZ 2.6042 + Hexadecapole Moments (Debye-Ang^3) + XXXX -190.2732 XXXY 13.1447 XXYY -37.7053 + XYYY 7.5877 YYYY -56.5831 XXXZ 11.2266 + XXYZ 0.2357 XYYZ 3.6865 YYYZ 5.6681 + XXZZ -35.3891 XYZZ 2.3287 YYZZ -17.8799 + XZZZ 9.2837 YZZZ 2.4360 ZZZZ -43.7218 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000508 0.0000604 -0.0000213 0.0000216 0.0000068 0.0000222 + 2 -0.0000671 0.0000729 -0.0000680 0.0000835 0.0000069 0.0000037 + 3 -0.0000482 0.0000875 -0.0000846 0.0000332 0.0000373 0.0000404 + 7 8 9 10 + 1 -0.0000118 -0.0000173 0.0000215 -0.0000312 + 2 -0.0000253 -0.0000039 -0.0000283 0.0000256 + 3 -0.0000204 -0.0000388 0.0000051 -0.0000116 + Max gradient component = 8.752E-05 + RMS gradient = 4.340E-05 + Gradient time: CPU 5.84 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2202966767 -0.2943557236 -0.0865704893 + 2 C -0.0615696262 0.5151552522 -0.2482012875 + 3 N -1.2590397688 -0.0942040065 0.3249328145 + 4 H 1.4414213297 -0.4529113575 0.9703216758 + 5 H 2.0753799767 0.2126522682 -0.5356432273 + 6 H 1.1199319750 -1.2725497187 -0.5578496305 + 7 H -0.2536232197 0.6898930541 -1.3083312478 + 8 H 0.0609292843 1.4988796207 0.2055383784 + 9 H -1.4110294472 -1.0093675689 -0.0824399607 + 10 H -1.1287003271 -0.2447942872 1.3186007149 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152792499 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -60.000 -60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015601 0.041879 0.067524 0.072132 0.081295 0.082795 + 0.111676 0.127965 0.156870 0.160001 0.160158 0.160491 + 0.189995 0.220695 0.298674 0.346313 0.347103 0.347318 + 0.347799 0.353636 0.370299 0.453996 0.457231 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001235 + + Maximum Tolerance Cnvgd? + Gradient 0.000022 0.000300 YES + Displacement 0.000776 0.001200 YES + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524668 + N ( 3) 2.521211 1.460731 + H ( 4) 1.091356 2.163546 2.799587 + H ( 5) 1.090821 2.177311 3.457327 1.764315 + H ( 6) 1.090431 2.165114 2.797733 1.763652 1.766125 + H ( 7) 2.152646 1.091464 2.072009 3.061280 2.499812 2.510191 + H ( 8) 2.155262 1.090229 2.072315 2.510008 2.502347 3.063506 + H ( 9) 2.726745 2.042716 1.013202 3.091023 3.722066 2.588638 + H ( 10) 2.737654 2.042342 1.013431 2.601949 3.730095 3.103819 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745051 + H ( 9) 2.393718 2.922481 + H ( 10) 2.922357 2.386320 1.620863 + + Final energy is -135.152792499031 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2202966767 -0.2943557236 -0.0865704893 + 2 C -0.0615696262 0.5151552522 -0.2482012875 + 3 N -1.2590397688 -0.0942040065 0.3249328145 + 4 H 1.4414213297 -0.4529113575 0.9703216758 + 5 H 2.0753799767 0.2126522682 -0.5356432273 + 6 H 1.1199319750 -1.2725497187 -0.5578496305 + 7 H -0.2536232197 0.6898930541 -1.3083312478 + 8 H 0.0609292843 1.4988796207 0.2055383784 + 9 H -1.4110294472 -1.0093675689 -0.0824399607 + 10 H -1.1287003271 -0.2447942872 1.3186007149 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090229 +H 1 1.091464 2 106.233662 +N 1 1.460731 2 107.771556 3 115.176876 0 +H 4 1.013202 1 109.999675 2 -179.377461 0 +H 4 1.013431 1 109.953936 2 63.984758 0 +C 1 1.524668 2 109.906540 3 -118.523905 0 +H 7 1.090431 1 110.676539 2 178.612346 0 +H 7 1.090821 1 111.631389 2 58.117531 0 +H 7 1.091356 1 110.496384 2 -61.965706 0 +$end + +PES scan, value: -60.0000 energy: -135.1527924990 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524668 + N ( 3) 2.521211 1.460731 + H ( 4) 1.091356 2.163546 2.799587 + H ( 5) 1.090821 2.177311 3.457327 1.764315 + H ( 6) 1.090431 2.165114 2.797733 1.763652 1.766125 + H ( 7) 2.152646 1.091464 2.072009 3.061280 2.499812 2.510191 + H ( 8) 2.155262 1.090229 2.072315 2.510008 2.502347 3.063506 + H ( 9) 2.726745 2.042716 1.013202 3.091023 3.722066 2.588638 + H ( 10) 2.737654 2.042342 1.013431 2.601949 3.730095 3.103819 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745051 + H ( 9) 2.393718 2.922481 + H ( 10) 2.922357 2.386320 1.620863 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0821095684 3.48E-02 + 2 -134.9361652909 1.34E-02 + 3 -135.1008109857 3.99E-03 + 4 -135.1227638792 2.88E-03 + 5 -135.1524733750 2.89E-04 + 6 -135.1527772820 5.85E-05 + 7 -135.1527921261 8.38E-06 + 8 -135.1527924595 3.02E-06 + 9 -135.1527924949 8.80E-07 + 10 -135.1527924988 1.08E-07 + 11 -135.1527924989 2.65E-08 + 12 -135.1527924990 5.42E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 24.44 s + SCF energy in the final basis set = -135.1527924990 + Total energy in the final basis set = -135.1527924990 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.359 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.535 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.855 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.250 1.308 + 1.320 1.333 1.344 1.359 1.422 1.425 1.461 1.493 + 1.568 1.569 1.606 1.620 1.689 1.752 1.870 1.875 + 2.247 2.285 2.294 2.330 2.417 2.437 2.483 2.547 + 2.607 2.664 2.673 2.673 2.791 2.811 2.833 2.845 + 2.893 2.914 2.938 2.988 2.991 2.995 3.075 3.092 + 3.104 3.113 3.148 3.219 3.227 3.234 3.272 3.307 + 3.314 3.334 3.357 3.399 3.437 3.441 3.474 3.492 + 3.501 3.530 3.554 3.632 3.640 3.649 3.684 3.735 + 3.770 3.778 3.819 3.820 3.845 3.892 3.894 3.924 + 3.928 3.957 3.991 4.021 4.044 4.078 4.123 4.130 + 4.148 4.188 4.200 4.255 4.272 4.308 4.324 4.356 + 4.367 4.468 4.482 4.695 4.704 4.756 4.761 4.812 + 4.827 4.872 4.878 4.930 4.966 5.031 5.099 5.130 + 5.186 5.258 5.264 5.305 5.313 5.354 5.376 5.451 + 5.523 5.557 5.661 5.747 5.776 5.803 5.810 5.880 + 6.037 6.064 6.145 6.718 12.147 12.824 13.414 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.359 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.535 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.855 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.250 1.308 + 1.320 1.333 1.344 1.359 1.422 1.425 1.461 1.493 + 1.568 1.569 1.606 1.620 1.689 1.752 1.870 1.875 + 2.247 2.285 2.294 2.330 2.417 2.437 2.483 2.547 + 2.607 2.664 2.673 2.673 2.791 2.811 2.833 2.845 + 2.893 2.914 2.938 2.988 2.991 2.995 3.075 3.092 + 3.104 3.113 3.148 3.219 3.227 3.234 3.272 3.307 + 3.314 3.334 3.357 3.399 3.437 3.441 3.474 3.492 + 3.501 3.530 3.554 3.632 3.640 3.649 3.684 3.735 + 3.770 3.778 3.819 3.820 3.845 3.892 3.894 3.924 + 3.928 3.957 3.991 4.021 4.044 4.078 4.123 4.130 + 4.148 4.188 4.200 4.255 4.272 4.308 4.324 4.356 + 4.367 4.468 4.482 4.695 4.704 4.756 4.761 4.812 + 4.827 4.872 4.878 4.930 4.966 5.031 5.099 5.130 + 5.186 5.258 5.264 5.305 5.313 5.354 5.376 5.451 + 5.523 5.557 5.661 5.747 5.776 5.803 5.810 5.880 + 6.037 6.064 6.145 6.718 12.147 12.824 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320224 0.000000 + 2 C -0.132436 0.000000 + 3 N -0.419561 0.000000 + 4 H 0.100702 0.000000 + 5 H 0.099228 0.000000 + 6 H 0.099741 0.000000 + 7 H 0.116459 0.000000 + 8 H 0.115524 0.000000 + 9 H 0.169890 0.000000 + 10 H 0.170676 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0040 Y -0.7631 Z 0.2175 + Tot 1.2797 + Quadrupole Moments (Debye-Ang) + XX -24.3690 XY 2.1985 YY -20.1277 + XZ -0.1448 YZ 0.0384 ZZ -19.2423 + Octopole Moments (Debye-Ang^2) + XXX 4.1544 XXY -3.0570 XYY -2.2340 + YYY -1.4651 XXZ -0.6288 XYZ 0.0981 + YYZ -0.3381 XZZ -2.5380 YZZ -0.5179 + ZZZ 2.6042 + Hexadecapole Moments (Debye-Ang^3) + XXXX -190.2732 XXXY 13.1447 XXYY -37.7053 + XYYY 7.5877 YYYY -56.5831 XXXZ 11.2266 + XXYZ 0.2357 XYYZ 3.6865 YYYZ 5.6681 + XXZZ -35.3891 XYZZ 2.3287 YYZZ -17.8799 + XZZZ 9.2837 YZZZ 2.4360 ZZZZ -43.7218 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000508 0.0000604 -0.0000213 0.0000216 0.0000068 0.0000222 + 2 -0.0000671 0.0000729 -0.0000680 0.0000835 0.0000069 0.0000037 + 3 -0.0000482 0.0000875 -0.0000846 0.0000332 0.0000373 0.0000404 + 7 8 9 10 + 1 -0.0000118 -0.0000173 0.0000215 -0.0000312 + 2 -0.0000253 -0.0000039 -0.0000283 0.0000256 + 3 -0.0000204 -0.0000388 0.0000051 -0.0000116 + Max gradient component = 8.752E-05 + RMS gradient = 4.340E-05 + Gradient time: CPU 5.98 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2202966767 -0.2943557236 -0.0865704893 + 2 C -0.0615696262 0.5151552522 -0.2482012875 + 3 N -1.2590397688 -0.0942040065 0.3249328145 + 4 H 1.4414213297 -0.4529113575 0.9703216758 + 5 H 2.0753799767 0.2126522682 -0.5356432273 + 6 H 1.1199319750 -1.2725497187 -0.5578496305 + 7 H -0.2536232197 0.6898930541 -1.3083312478 + 8 H 0.0609292843 1.4988796207 0.2055383784 + 9 H -1.4110294472 -1.0093675689 -0.0824399607 + 10 H -1.1287003271 -0.2447942872 1.3186007149 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152792499 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -60.000 -50.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.054150 0.071999 0.076112 0.081332 + 0.082708 0.114180 0.135833 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220087 0.299213 0.346440 0.346564 + 0.347179 0.347628 0.347862 0.368729 0.454029 0.454406 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01565283 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01437851 + Step Taken. Stepsize is 0.171946 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171945 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.285123 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2281119972 -0.2748429686 -0.0897801668 + 2 C -0.0679916844 0.5054286676 -0.2793605130 + 3 N -1.2483211367 -0.0907472249 0.3411699989 + 4 H 1.3733512341 -0.5225663040 0.9631086315 + 5 H 2.1025864111 0.2288637938 -0.5038914121 + 6 H 1.1298224315 -1.2434615601 -0.5808724539 + 7 H -0.2351658684 0.6952154280 -1.3411087072 + 8 H 0.0218951571 1.4826989787 0.1954995402 + 9 H -1.4095526811 -1.0160593225 -0.0387995322 + 10 H -1.0907390072 -0.2161319552 1.3343923552 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0631267703 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524680 + N ( 3) 2.520383 1.460706 + H ( 4) 1.091346 2.162862 2.728817 + H ( 5) 1.090832 2.199616 3.470571 1.802365 + H ( 6) 1.090438 2.141094 2.799014 1.721300 1.766335 + H ( 7) 2.155926 1.091456 2.115250 3.062636 2.526559 2.489904 + H ( 8) 2.150650 1.090243 2.027413 2.537074 2.527949 3.043388 + H ( 9) 2.740306 2.042690 1.013200 2.998651 3.755165 2.606527 + H ( 10) 2.721908 2.042268 1.013432 2.510676 3.711420 3.107175 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745673 + H ( 9) 2.450236 2.889244 + H ( 10) 2.953111 2.328317 1.620858 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.56E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0830797366 3.49E-02 + 2 -134.9342954652 1.34E-02 + 3 -135.0991601562 4.00E-03 + 4 -135.1212751812 2.88E-03 + 5 -135.1510054882 2.91E-04 + 6 -135.1513145492 5.86E-05 + 7 -135.1513294529 8.42E-06 + 8 -135.1513297907 3.07E-06 + 9 -135.1513298275 8.83E-07 + 10 -135.1513298315 1.13E-07 + 11 -135.1513298316 2.92E-08 + 12 -135.1513298315 6.78E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 25.73 s + SCF energy in the final basis set = -135.1513298315 + Total energy in the final basis set = -135.1513298315 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.986 -0.823 -0.695 -0.570 -0.509 + -0.475 -0.473 -0.425 -0.395 -0.305 + -- Virtual -- + 0.065 0.105 0.111 0.120 0.150 0.159 0.180 0.212 + 0.259 0.293 0.300 0.358 0.365 0.369 0.418 0.446 + 0.468 0.484 0.502 0.515 0.525 0.533 0.552 0.586 + 0.599 0.620 0.638 0.676 0.760 0.792 0.813 0.854 + 0.868 0.948 0.969 1.010 1.022 1.056 1.094 1.105 + 1.127 1.166 1.184 1.200 1.211 1.225 1.247 1.305 + 1.319 1.329 1.345 1.364 1.417 1.427 1.465 1.490 + 1.556 1.573 1.611 1.625 1.688 1.750 1.870 1.885 + 2.252 2.276 2.296 2.336 2.420 2.434 2.485 2.548 + 2.613 2.659 2.668 2.684 2.794 2.802 2.831 2.842 + 2.887 2.924 2.937 2.978 2.990 3.002 3.075 3.091 + 3.109 3.116 3.147 3.220 3.228 3.238 3.270 3.302 + 3.318 3.329 3.368 3.404 3.433 3.444 3.468 3.485 + 3.497 3.531 3.553 3.621 3.645 3.651 3.675 3.726 + 3.755 3.790 3.810 3.829 3.848 3.872 3.890 3.921 + 3.949 3.956 3.998 4.030 4.039 4.079 4.116 4.139 + 4.158 4.199 4.203 4.251 4.268 4.321 4.325 4.343 + 4.376 4.466 4.489 4.685 4.698 4.731 4.763 4.813 + 4.830 4.865 4.892 4.919 4.974 5.038 5.104 5.158 + 5.177 5.253 5.267 5.285 5.325 5.359 5.379 5.467 + 5.525 5.556 5.662 5.727 5.786 5.797 5.829 5.880 + 6.032 6.065 6.154 6.721 12.159 12.803 13.422 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.986 -0.823 -0.695 -0.570 -0.509 + -0.475 -0.473 -0.425 -0.395 -0.305 + -- Virtual -- + 0.065 0.105 0.111 0.120 0.150 0.159 0.180 0.212 + 0.259 0.293 0.300 0.358 0.365 0.369 0.418 0.446 + 0.468 0.484 0.502 0.515 0.525 0.533 0.552 0.586 + 0.599 0.620 0.638 0.676 0.760 0.792 0.813 0.854 + 0.868 0.948 0.969 1.010 1.022 1.056 1.094 1.105 + 1.127 1.166 1.184 1.200 1.211 1.225 1.247 1.305 + 1.319 1.329 1.345 1.364 1.417 1.427 1.465 1.490 + 1.556 1.573 1.611 1.625 1.688 1.750 1.870 1.885 + 2.252 2.276 2.296 2.336 2.420 2.434 2.485 2.548 + 2.613 2.659 2.668 2.684 2.794 2.802 2.831 2.842 + 2.887 2.924 2.937 2.978 2.990 3.002 3.075 3.091 + 3.109 3.116 3.147 3.220 3.228 3.238 3.270 3.302 + 3.318 3.329 3.368 3.404 3.433 3.444 3.468 3.485 + 3.497 3.531 3.553 3.621 3.645 3.651 3.675 3.726 + 3.755 3.790 3.810 3.829 3.848 3.872 3.890 3.921 + 3.949 3.956 3.998 4.030 4.039 4.079 4.116 4.139 + 4.158 4.199 4.203 4.251 4.268 4.321 4.325 4.343 + 4.376 4.466 4.489 4.685 4.698 4.731 4.763 4.813 + 4.830 4.865 4.892 4.919 4.974 5.038 5.104 5.158 + 5.177 5.253 5.267 5.285 5.325 5.359 5.379 5.467 + 5.525 5.556 5.662 5.727 5.786 5.797 5.829 5.880 + 6.032 6.065 6.154 6.721 12.159 12.803 13.422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321060 0.000000 + 2 C -0.129711 0.000000 + 3 N -0.420683 0.000000 + 4 H 0.099783 0.000000 + 5 H 0.101648 0.000000 + 6 H 0.097377 0.000000 + 7 H 0.117997 0.000000 + 8 H 0.112721 0.000000 + 9 H 0.168145 0.000000 + 10 H 0.173782 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9937 Y -0.7703 Z 0.2157 + Tot 1.2757 + Quadrupole Moments (Debye-Ang) + XX -24.3895 XY 2.1374 YY -20.2037 + XZ -0.2123 YZ -0.1141 ZZ -19.1744 + Octopole Moments (Debye-Ang^2) + XXX 4.0858 XXY -3.0037 XYY -2.3436 + YYY -1.7265 XXZ -0.8112 XYZ -0.0172 + YYZ -0.1364 XZZ -2.5975 YZZ -0.4841 + ZZZ 2.8151 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.5375 XXXY 13.1854 XXYY -37.4286 + XYYY 7.5360 YYYY -56.3342 XXXZ 11.4623 + XXYZ 0.1752 XYYZ 3.9282 YYYZ 5.8377 + XXZZ -35.8336 XYZZ 2.2110 YYZZ -17.8706 + XZZZ 9.6497 YZZZ 2.6732 ZZZZ -44.5835 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0059674 -0.0036765 0.0014786 -0.0035165 0.0009324 -0.0017338 + 2 0.0102060 -0.0091527 0.0049153 -0.0060083 -0.0005459 0.0005645 + 3 0.0021174 -0.0114133 0.0074934 -0.0007755 -0.0031071 0.0036464 + 7 8 9 10 + 1 0.0040228 -0.0034546 0.0007425 -0.0007623 + 2 0.0025757 -0.0024399 0.0006456 -0.0007604 + 3 -0.0011429 0.0030571 -0.0003902 0.0005148 + Max gradient component = 1.141E-02 + RMS gradient = 4.415E-03 + Gradient time: CPU 5.98 s wall 6.51 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2281119972 -0.2748429686 -0.0897801668 + 2 C -0.0679916844 0.5054286676 -0.2793605130 + 3 N -1.2483211367 -0.0907472249 0.3411699989 + 4 H 1.3733512341 -0.5225663040 0.9631086315 + 5 H 2.1025864111 0.2288637938 -0.5038914121 + 6 H 1.1298224315 -1.2434615601 -0.5808724539 + 7 H -0.2351658684 0.6952154280 -1.3411087072 + 8 H 0.0218951571 1.4826989787 0.1954995402 + 9 H -1.4095526811 -1.0160593225 -0.0387995322 + 10 H -1.0907390072 -0.2161319552 1.3343923552 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151329832 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -50.148 -50.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.952014 0.045022 0.063545 0.072005 0.076184 0.081343 + 0.082765 0.114209 0.144131 0.160000 0.164648 0.220587 + 0.299308 0.346512 0.346568 0.347338 0.347810 0.350624 + 0.368732 0.454087 0.454527 1.053306 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00007269 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00072926 + Step Taken. Stepsize is 0.088855 + + Maximum Tolerance Cnvgd? + Gradient 0.009775 0.000300 NO + Displacement 0.064102 0.001200 NO + Energy change 0.001463 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.075956 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2265660637 -0.2771386852 -0.0878001486 + 2 C -0.0680119759 0.5070063005 -0.2777112090 + 3 N -1.2488591314 -0.0915275571 0.3392710000 + 4 H 1.3681922961 -0.5314123799 0.9638327927 + 5 H 2.1002852991 0.2353091184 -0.4872812773 + 6 H 1.1412694267 -1.2418534781 -0.5940364821 + 7 H -0.2525253788 0.6880458949 -1.3369722286 + 8 H 0.0368131776 1.4902477578 0.1846734445 + 9 H -1.4140320452 -1.0188188835 -0.0354511979 + 10 H -1.0857008788 -0.2114605549 1.3318330469 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0510297903 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525412 + N ( 3) 2.518843 1.460585 + H ( 4) 1.091167 2.163892 2.726267 + H ( 5) 1.088840 2.195279 3.465080 1.797096 + H ( 6) 1.092806 2.149636 2.811944 1.727188 1.764403 + H ( 7) 2.163267 1.090346 2.100049 3.067166 2.542177 2.493818 + H ( 8) 2.147885 1.091582 2.044228 2.542984 2.506853 3.048047 + H ( 9) 2.743281 2.049049 1.013690 2.996149 3.758645 2.625134 + H ( 10) 2.714084 2.035318 1.013007 2.501876 3.695847 3.119308 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744319 + H ( 9) 2.440582 2.906686 + H ( 10) 2.936974 2.339193 1.621448 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.58E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0816255017 3.48E-02 + 2 -134.9349405569 1.34E-02 + 3 -135.0997647734 3.99E-03 + 4 -135.1218125617 2.88E-03 + 5 -135.1515192453 2.90E-04 + 6 -135.1518253791 5.86E-05 + 7 -135.1518402670 8.38E-06 + 8 -135.1518406019 3.04E-06 + 9 -135.1518406379 8.82E-07 + 10 -135.1518406418 1.11E-07 + 11 -135.1518406419 2.81E-08 + 12 -135.1518406419 6.35E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.88 s wall 26.26 s + SCF energy in the final basis set = -135.1518406419 + Total energy in the final basis set = -135.1518406419 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.508 + -0.474 -0.474 -0.425 -0.396 -0.305 + -- Virtual -- + 0.065 0.105 0.111 0.120 0.150 0.160 0.180 0.213 + 0.259 0.292 0.301 0.358 0.365 0.369 0.419 0.446 + 0.468 0.484 0.502 0.514 0.525 0.534 0.552 0.586 + 0.599 0.620 0.637 0.676 0.760 0.790 0.814 0.855 + 0.867 0.947 0.970 1.010 1.022 1.056 1.094 1.105 + 1.128 1.164 1.186 1.202 1.211 1.225 1.248 1.304 + 1.319 1.329 1.345 1.362 1.418 1.425 1.465 1.490 + 1.557 1.574 1.610 1.624 1.688 1.751 1.870 1.883 + 2.248 2.276 2.298 2.336 2.419 2.433 2.485 2.546 + 2.611 2.662 2.670 2.680 2.793 2.802 2.832 2.844 + 2.887 2.923 2.937 2.980 2.988 3.003 3.075 3.092 + 3.105 3.115 3.146 3.220 3.228 3.238 3.270 3.304 + 3.318 3.333 3.363 3.404 3.433 3.442 3.469 3.488 + 3.496 3.532 3.550 3.622 3.645 3.650 3.675 3.726 + 3.757 3.787 3.812 3.824 3.847 3.875 3.892 3.920 + 3.949 3.954 3.998 4.033 4.041 4.079 4.116 4.136 + 4.158 4.196 4.200 4.252 4.268 4.318 4.324 4.347 + 4.373 4.468 4.486 4.690 4.698 4.736 4.762 4.813 + 4.828 4.864 4.888 4.921 4.971 5.033 5.102 5.156 + 5.177 5.258 5.261 5.286 5.322 5.357 5.378 5.459 + 5.522 5.555 5.663 5.737 5.780 5.796 5.827 5.880 + 6.033 6.064 6.150 6.720 12.146 12.805 13.412 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.508 + -0.474 -0.474 -0.425 -0.396 -0.305 + -- Virtual -- + 0.065 0.105 0.111 0.120 0.150 0.160 0.180 0.213 + 0.259 0.292 0.301 0.358 0.365 0.369 0.419 0.446 + 0.468 0.484 0.502 0.514 0.525 0.534 0.552 0.586 + 0.599 0.620 0.637 0.676 0.760 0.790 0.814 0.855 + 0.867 0.947 0.970 1.010 1.022 1.056 1.094 1.105 + 1.128 1.164 1.186 1.202 1.211 1.225 1.248 1.304 + 1.319 1.329 1.345 1.362 1.418 1.425 1.465 1.490 + 1.557 1.574 1.610 1.624 1.688 1.751 1.870 1.883 + 2.248 2.276 2.298 2.336 2.419 2.433 2.485 2.546 + 2.611 2.662 2.670 2.680 2.793 2.802 2.832 2.844 + 2.887 2.923 2.937 2.980 2.988 3.003 3.075 3.092 + 3.105 3.115 3.146 3.220 3.228 3.238 3.270 3.304 + 3.318 3.333 3.363 3.404 3.433 3.442 3.469 3.488 + 3.496 3.532 3.550 3.622 3.645 3.650 3.675 3.726 + 3.757 3.787 3.812 3.824 3.847 3.875 3.892 3.920 + 3.949 3.954 3.998 4.033 4.041 4.079 4.116 4.136 + 4.158 4.196 4.200 4.252 4.268 4.318 4.324 4.347 + 4.373 4.468 4.486 4.690 4.698 4.736 4.762 4.813 + 4.828 4.864 4.888 4.921 4.971 5.033 5.102 5.156 + 5.177 5.258 5.261 5.286 5.322 5.357 5.378 5.459 + 5.522 5.555 5.663 5.737 5.780 5.796 5.827 5.880 + 6.033 6.064 6.150 6.720 12.146 12.805 13.412 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320942 0.000000 + 2 C -0.130312 0.000000 + 3 N -0.420691 0.000000 + 4 H 0.099753 0.000000 + 5 H 0.101643 0.000000 + 6 H 0.097305 0.000000 + 7 H 0.118293 0.000000 + 8 H 0.112918 0.000000 + 9 H 0.169422 0.000000 + 10 H 0.172611 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9974 Y -0.7662 Z 0.2152 + Tot 1.2761 + Quadrupole Moments (Debye-Ang) + XX -24.3818 XY 2.1547 YY -20.1689 + XZ -0.1618 YZ -0.0981 ZZ -19.2120 + Octopole Moments (Debye-Ang^2) + XXX 4.0857 XXY -3.0350 XYY -2.3122 + YYY -1.6737 XXZ -0.8300 XYZ 0.0108 + YYZ -0.1597 XZZ -2.5820 YZZ -0.5064 + ZZZ 2.7764 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.5545 XXXY 13.2652 XXYY -37.3440 + XYYY 7.6423 YYYY -56.4010 XXXZ 11.4698 + XXYZ 0.2046 XYYZ 3.8720 YYYZ 5.8222 + XXZZ -35.8839 XYZZ 2.1425 YYZZ -17.8926 + XZZZ 9.6248 YZZZ 2.7291 ZZZZ -44.5369 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0061391 -0.0030261 0.0010964 -0.0030035 -0.0002100 -0.0013067 + 2 0.0107319 -0.0069103 0.0028288 -0.0055753 -0.0010426 -0.0008758 + 3 0.0035458 -0.0092189 0.0045307 -0.0008312 -0.0024890 0.0024334 + 7 8 9 10 + 1 0.0019042 -0.0014492 -0.0003363 0.0001922 + 2 0.0021127 -0.0009712 -0.0001849 -0.0001133 + 3 -0.0000774 0.0022435 0.0000050 -0.0001420 + Max gradient component = 1.073E-02 + RMS gradient = 3.697E-03 + Gradient time: CPU 6.06 s wall 6.77 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2265660637 -0.2771386852 -0.0878001486 + 2 C -0.0680119759 0.5070063005 -0.2777112090 + 3 N -1.2488591314 -0.0915275571 0.3392710000 + 4 H 1.3681922961 -0.5314123799 0.9638327927 + 5 H 2.1002852991 0.2353091184 -0.4872812773 + 6 H 1.1412694267 -1.2418534781 -0.5940364821 + 7 H -0.2525253788 0.6880458949 -1.3369722286 + 8 H 0.0368131776 1.4902477578 0.1846734445 + 9 H -1.4140320452 -1.0188188835 -0.0354511979 + 10 H -1.0857008788 -0.2114605549 1.3318330469 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151840642 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -50.000 -50.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.021522 0.045048 0.072004 0.076282 0.081348 0.082884 + 0.114237 0.141684 0.159513 0.160000 0.195856 0.228861 + 0.300074 0.346539 0.346548 0.347332 0.347783 0.366851 + 0.368730 0.454141 0.458518 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00096626 + Step Taken. Stepsize is 0.206271 + + Maximum Tolerance Cnvgd? + Gradient 0.003433 0.000300 NO + Displacement 0.150713 0.001200 NO + Energy change -0.000511 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.165029 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2224083317 -0.2873669176 -0.0899629469 + 2 C -0.0671315883 0.5072995055 -0.2706460724 + 3 N -1.2516519095 -0.0873459566 0.3425135261 + 4 H 1.3593974251 -0.5492868834 0.9599680631 + 5 H 2.0956678505 0.2511405930 -0.4505502770 + 6 H 1.1678184221 -1.2351052254 -0.6342437153 + 7 H -0.2770243486 0.6628038113 -1.3286448335 + 8 H 0.0611598360 1.5019396563 0.1616262191 + 9 H -1.4088437297 -1.0173181086 -0.0274867355 + 10 H -1.0978034361 -0.1983629416 1.3377845127 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0345330491 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525469 + N ( 3) 2.519527 1.460362 + H ( 4) 1.090744 2.160040 2.722539 + H ( 5) 1.087472 2.185334 3.456598 1.781106 + H ( 6) 1.094271 2.166398 2.850481 1.746013 1.761696 + H ( 7) 2.164591 1.089770 2.074944 3.063460 2.563237 2.484315 + H ( 8) 2.147886 1.092075 2.069305 2.555445 2.465458 3.057698 + H ( 9) 2.731340 2.045428 1.013142 2.976118 3.750943 2.656082 + H ( 10) 2.725760 2.036490 1.013192 2.510723 3.687608 3.177542 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743395 + H ( 9) 2.407662 2.922898 + H ( 10) 2.919783 2.370142 1.622159 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000002 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0818397043 3.48E-02 + 2 -134.9358575937 1.34E-02 + 3 -135.1004952226 3.99E-03 + 4 -135.1224539622 2.88E-03 + 5 -135.1521053552 2.88E-04 + 6 -135.1524075522 5.86E-05 + 7 -135.1524223967 8.36E-06 + 8 -135.1524227287 3.03E-06 + 9 -135.1524227644 8.76E-07 + 10 -135.1524227682 1.07E-07 + 11 -135.1524227683 2.64E-08 + 12 -135.1524227683 5.46E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.19 s wall 25.32 s + SCF energy in the final basis set = -135.1524227683 + Total energy in the final basis set = -135.1524227683 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.507 + -0.477 -0.473 -0.424 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.119 0.149 0.161 0.179 0.214 + 0.259 0.292 0.303 0.355 0.365 0.370 0.419 0.447 + 0.468 0.484 0.502 0.514 0.525 0.534 0.551 0.586 + 0.598 0.620 0.636 0.675 0.761 0.787 0.816 0.859 + 0.867 0.945 0.972 1.009 1.024 1.055 1.095 1.103 + 1.127 1.163 1.189 1.204 1.213 1.225 1.250 1.305 + 1.320 1.329 1.345 1.360 1.418 1.425 1.463 1.490 + 1.563 1.572 1.607 1.623 1.688 1.751 1.868 1.876 + 2.243 2.271 2.306 2.335 2.417 2.431 2.485 2.546 + 2.608 2.664 2.673 2.675 2.792 2.808 2.833 2.848 + 2.890 2.918 2.939 2.982 2.988 3.003 3.074 3.084 + 3.104 3.118 3.145 3.219 3.223 3.246 3.270 3.309 + 3.318 3.334 3.358 3.403 3.433 3.440 3.471 3.493 + 3.499 3.532 3.548 3.623 3.644 3.651 3.680 3.728 + 3.758 3.786 3.812 3.819 3.848 3.884 3.893 3.924 + 3.939 3.958 3.996 4.036 4.045 4.079 4.116 4.130 + 4.156 4.191 4.196 4.256 4.267 4.313 4.322 4.355 + 4.372 4.468 4.479 4.696 4.700 4.749 4.759 4.813 + 4.833 4.871 4.880 4.925 4.966 5.031 5.103 5.141 + 5.179 5.246 5.266 5.295 5.322 5.355 5.374 5.449 + 5.520 5.553 5.666 5.746 5.775 5.803 5.817 5.879 + 6.037 6.064 6.145 6.720 12.126 12.807 13.409 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.507 + -0.477 -0.473 -0.424 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.119 0.149 0.161 0.179 0.214 + 0.259 0.292 0.303 0.355 0.365 0.370 0.419 0.447 + 0.468 0.484 0.502 0.514 0.525 0.534 0.551 0.586 + 0.598 0.620 0.636 0.675 0.761 0.787 0.816 0.859 + 0.867 0.945 0.972 1.009 1.024 1.055 1.095 1.103 + 1.127 1.163 1.189 1.204 1.213 1.225 1.250 1.305 + 1.320 1.329 1.345 1.360 1.418 1.425 1.463 1.490 + 1.563 1.572 1.607 1.623 1.688 1.751 1.868 1.876 + 2.243 2.271 2.306 2.335 2.417 2.431 2.485 2.546 + 2.608 2.664 2.673 2.675 2.792 2.808 2.833 2.848 + 2.890 2.918 2.939 2.982 2.988 3.003 3.074 3.084 + 3.104 3.118 3.145 3.219 3.223 3.246 3.270 3.309 + 3.318 3.334 3.358 3.403 3.433 3.440 3.471 3.493 + 3.499 3.532 3.548 3.623 3.644 3.651 3.680 3.728 + 3.758 3.786 3.812 3.819 3.848 3.884 3.893 3.924 + 3.939 3.958 3.996 4.036 4.045 4.079 4.116 4.130 + 4.156 4.191 4.196 4.256 4.267 4.313 4.322 4.355 + 4.372 4.468 4.479 4.696 4.700 4.749 4.759 4.813 + 4.833 4.871 4.880 4.925 4.966 5.031 5.103 5.141 + 5.179 5.246 5.266 5.295 5.322 5.355 5.374 5.449 + 5.520 5.553 5.666 5.746 5.775 5.803 5.817 5.879 + 6.037 6.064 6.145 6.720 12.126 12.807 13.409 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320509 0.000000 + 2 C -0.131381 0.000000 + 3 N -0.420768 0.000000 + 4 H 0.099141 0.000000 + 5 H 0.100857 0.000000 + 6 H 0.098676 0.000000 + 7 H 0.117994 0.000000 + 8 H 0.113864 0.000000 + 9 H 0.170442 0.000000 + 10 H 0.171685 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0056 Y -0.7563 Z 0.2272 + Tot 1.2786 + Quadrupole Moments (Debye-Ang) + XX -24.3832 XY 2.1678 YY -20.1290 + XZ -0.1450 YZ -0.0242 ZZ -19.2409 + Octopole Moments (Debye-Ang^2) + XXX 4.1730 XXY -3.0107 XYY -2.1913 + YYY -1.5082 XXZ -0.7363 XYZ 0.0919 + YYZ -0.2385 XZZ -2.6236 YZZ -0.5659 + ZZZ 2.7271 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.9841 XXXY 13.5350 XXYY -37.2894 + XYYY 7.9811 YYYY -56.3361 XXXZ 11.7572 + XXYZ 0.2581 XYYZ 3.8369 YYYZ 5.6927 + XXZZ -35.8841 XYZZ 2.1025 YYZZ -17.9446 + XZZZ 9.7462 YZZZ 2.7597 ZZZZ -44.5364 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0039088 -0.0014213 0.0002930 -0.0020075 -0.0010682 -0.0000513 + 2 0.0076430 -0.0032337 0.0002613 -0.0031044 -0.0011561 -0.0019163 + 3 0.0032910 -0.0037882 0.0007952 -0.0006638 -0.0009168 0.0000568 + 7 8 9 10 + 1 -0.0005583 0.0007571 -0.0003180 0.0004657 + 2 0.0006672 0.0005988 -0.0000174 0.0002576 + 3 0.0008945 0.0004232 0.0001030 -0.0001949 + Max gradient component = 7.643E-03 + RMS gradient = 2.132E-03 + Gradient time: CPU 5.89 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2224083317 -0.2873669176 -0.0899629469 + 2 C -0.0671315883 0.5072995055 -0.2706460724 + 3 N -1.2516519095 -0.0873459566 0.3425135261 + 4 H 1.3593974251 -0.5492868834 0.9599680631 + 5 H 2.0956678505 0.2511405930 -0.4505502770 + 6 H 1.1678184221 -1.2351052254 -0.6342437153 + 7 H -0.2770243486 0.6628038113 -1.3286448335 + 8 H 0.0611598360 1.5019396563 0.1616262191 + 9 H -1.4088437297 -1.0173181086 -0.0274867355 + 10 H -1.0978034361 -0.1983629416 1.3377845127 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152422768 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -50.000 -50.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016336 0.045047 0.072007 0.076174 0.081365 0.082891 + 0.114249 0.146799 0.159982 0.160000 0.161247 0.198528 + 0.230571 0.300072 0.346542 0.346601 0.347329 0.347866 + 0.368676 0.379459 0.454174 0.458576 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00013973 + Step Taken. Stepsize is 0.075871 + + Maximum Tolerance Cnvgd? + Gradient 0.001675 0.000300 NO + Displacement 0.051945 0.001200 NO + Energy change -0.000582 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.065219 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2211208369 -0.2926379590 -0.0923054742 + 2 C -0.0664803039 0.5063122603 -0.2683764277 + 3 N -1.2531632589 -0.0845328755 0.3452194085 + 4 H 1.3599856923 -0.5577566490 0.9567881984 + 5 H 2.0949447297 0.2585245019 -0.4359436508 + 6 H 1.1753827681 -1.2292344248 -0.6521655044 + 7 H -0.2772450596 0.6516245013 -1.3285265290 + 8 H 0.0634628830 1.5035673616 0.1546852650 + 9 H -1.4077183271 -1.0164720046 -0.0211270082 + 10 H -1.1062931074 -0.1909971794 1.3421094629 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0134826394 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525529 + N ( 3) 2.521273 1.460758 + H ( 4) 1.090949 2.160573 2.725161 + H ( 5) 1.088777 2.182026 3.455102 1.773748 + H ( 6) 1.092130 2.168327 2.864080 1.753195 1.762320 + H ( 7) 2.159855 1.090622 2.072624 3.060358 2.564862 2.470875 + H ( 8) 2.151169 1.091047 2.071683 2.563864 2.454769 3.058689 + H ( 9) 2.727599 2.044242 1.013216 2.971014 3.750512 2.667562 + H ( 10) 2.735824 2.039881 1.013260 2.522997 3.689372 3.203297 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744077 + H ( 9) 2.402043 2.923334 + H ( 10) 2.920553 2.376942 1.621937 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.62E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0813955200 3.48E-02 + 2 -134.9360044847 1.34E-02 + 3 -135.1006007276 3.99E-03 + 4 -135.1225364974 2.88E-03 + 5 -135.1521924328 2.88E-04 + 6 -135.1524953202 5.85E-05 + 7 -135.1525101498 8.37E-06 + 8 -135.1525104824 3.04E-06 + 9 -135.1525105181 8.75E-07 + 10 -135.1525105220 1.07E-07 + 11 -135.1525105221 2.64E-08 + 12 -135.1525105221 5.42E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 26.83 s + SCF energy in the final basis set = -135.1525105221 + Total energy in the final basis set = -135.1525105221 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.477 -0.473 -0.423 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.149 0.162 0.178 0.215 + 0.259 0.292 0.304 0.354 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.526 0.534 0.551 0.586 + 0.597 0.620 0.635 0.675 0.761 0.787 0.817 0.860 + 0.868 0.945 0.973 1.009 1.024 1.053 1.095 1.102 + 1.126 1.164 1.190 1.203 1.215 1.224 1.250 1.305 + 1.320 1.329 1.344 1.361 1.418 1.425 1.461 1.491 + 1.566 1.570 1.606 1.622 1.688 1.751 1.865 1.875 + 2.241 2.268 2.311 2.335 2.416 2.432 2.485 2.546 + 2.607 2.664 2.673 2.674 2.792 2.811 2.835 2.849 + 2.891 2.916 2.939 2.982 2.991 3.003 3.072 3.079 + 3.105 3.121 3.144 3.215 3.223 3.248 3.270 3.310 + 3.319 3.333 3.357 3.402 3.433 3.440 3.472 3.492 + 3.502 3.531 3.549 3.623 3.643 3.653 3.682 3.730 + 3.756 3.787 3.811 3.819 3.848 3.887 3.893 3.926 + 3.935 3.959 3.996 4.035 4.047 4.078 4.115 4.128 + 4.156 4.191 4.195 4.257 4.265 4.312 4.322 4.356 + 4.372 4.466 4.478 4.694 4.703 4.753 4.760 4.813 + 4.835 4.872 4.880 4.926 4.964 5.030 5.105 5.133 + 5.180 5.242 5.267 5.299 5.323 5.356 5.373 5.447 + 5.520 5.553 5.665 5.746 5.773 5.807 5.812 5.878 + 6.036 6.065 6.142 6.720 12.118 12.802 13.411 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.477 -0.473 -0.423 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.149 0.162 0.178 0.215 + 0.259 0.292 0.304 0.354 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.526 0.534 0.551 0.586 + 0.597 0.620 0.635 0.675 0.761 0.787 0.817 0.860 + 0.868 0.945 0.973 1.009 1.024 1.053 1.095 1.102 + 1.126 1.164 1.190 1.203 1.215 1.224 1.250 1.305 + 1.320 1.329 1.344 1.361 1.418 1.425 1.461 1.491 + 1.566 1.570 1.606 1.622 1.688 1.751 1.865 1.875 + 2.241 2.268 2.311 2.335 2.416 2.432 2.485 2.546 + 2.607 2.664 2.673 2.674 2.792 2.811 2.835 2.849 + 2.891 2.916 2.939 2.982 2.991 3.003 3.072 3.079 + 3.105 3.121 3.144 3.215 3.223 3.248 3.270 3.310 + 3.319 3.333 3.357 3.402 3.433 3.440 3.472 3.492 + 3.502 3.531 3.549 3.623 3.643 3.653 3.682 3.730 + 3.756 3.787 3.811 3.819 3.848 3.887 3.893 3.926 + 3.935 3.959 3.996 4.035 4.047 4.078 4.115 4.128 + 4.156 4.191 4.195 4.257 4.265 4.312 4.322 4.356 + 4.372 4.466 4.478 4.694 4.703 4.753 4.760 4.813 + 4.835 4.872 4.880 4.926 4.964 5.030 5.105 5.133 + 5.180 5.242 5.267 5.299 5.323 5.356 5.373 5.447 + 5.520 5.553 5.665 5.746 5.773 5.807 5.812 5.878 + 6.036 6.065 6.142 6.720 12.118 12.802 13.411 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320437 0.000000 + 2 C -0.131483 0.000000 + 3 N -0.421114 0.000000 + 4 H 0.098723 0.000000 + 5 H 0.100046 0.000000 + 6 H 0.100110 0.000000 + 7 H 0.117442 0.000000 + 8 H 0.114582 0.000000 + 9 H 0.170297 0.000000 + 10 H 0.171835 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0059 Y -0.7526 Z 0.2360 + Tot 1.2782 + Quadrupole Moments (Debye-Ang) + XX -24.3840 XY 2.1720 YY -20.1215 + XZ -0.1616 YZ 0.0098 ZZ -19.2361 + Octopole Moments (Debye-Ang^2) + XXX 4.1898 XXY -2.9947 XYY -2.1559 + YYY -1.4317 XXZ -0.6413 XYZ 0.1201 + YYZ -0.2595 XZZ -2.6448 YZZ -0.5802 + ZZZ 2.7190 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.2988 XXXY 13.7044 XXYY -37.2963 + XYYY 8.1287 YYYY -56.2276 XXXZ 11.9686 + XXYZ 0.2698 XYYZ 3.8451 YYYZ 5.6374 + XXZZ -35.9038 XYZZ 2.1035 YYZZ -17.9584 + XZZZ 9.8381 YZZZ 2.7700 ZZZZ -44.5866 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0020279 -0.0006494 0.0002270 -0.0013265 -0.0004701 0.0001633 + 2 0.0041087 -0.0016710 0.0003139 -0.0019603 -0.0004667 -0.0008328 + 3 0.0017730 -0.0019627 0.0007632 -0.0003676 -0.0002380 -0.0001492 + 7 8 9 10 + 1 -0.0005179 0.0005777 -0.0001747 0.0001427 + 2 0.0001324 0.0003912 -0.0001062 0.0000908 + 3 0.0003855 -0.0001212 0.0000309 -0.0001140 + Max gradient component = 4.109E-03 + RMS gradient = 1.154E-03 + Gradient time: CPU 6.06 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2211208369 -0.2926379590 -0.0923054742 + 2 C -0.0664803039 0.5063122603 -0.2683764277 + 3 N -1.2531632589 -0.0845328755 0.3452194085 + 4 H 1.3599856923 -0.5577566490 0.9567881984 + 5 H 2.0949447297 0.2585245019 -0.4359436508 + 6 H 1.1753827681 -1.2292344248 -0.6521655044 + 7 H -0.2772450596 0.6516245013 -1.3285265290 + 8 H 0.0634628830 1.5035673616 0.1546852650 + 9 H -1.4077183271 -1.0164720046 -0.0211270082 + 10 H -1.1062931074 -0.1909971794 1.3421094629 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152510522 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -50.000 -50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015987 0.045069 0.072007 0.074711 0.081297 0.082859 + 0.114214 0.135827 0.158313 0.159996 0.160000 0.160359 + 0.189243 0.223901 0.300101 0.345845 0.346598 0.346971 + 0.347544 0.350248 0.369095 0.454163 0.457610 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002567 + Step Taken. Stepsize is 0.022166 + + Maximum Tolerance Cnvgd? + Gradient 0.000943 0.000300 NO + Displacement 0.011291 0.001200 NO + Energy change -0.000088 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.024809 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2209194889 -0.2946628694 -0.0933186087 + 2 C -0.0664010970 0.5053696966 -0.2678774520 + 3 N -1.2539650124 -0.0831712636 0.3462015465 + 4 H 1.3621987044 -0.5609514747 0.9552944962 + 5 H 2.0949647966 0.2611577444 -0.4316675314 + 6 H 1.1762282534 -1.2265760630 -0.6582740282 + 7 H -0.2735603581 0.6477165572 -1.3295975974 + 8 H 0.0606070218 1.5027504165 0.1540758697 + 9 H -1.4074776769 -1.0159717225 -0.0182253406 + 10 H -1.1095172676 -0.1872634887 1.3437463863 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0065322987 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525686 + N ( 3) 2.522491 1.460747 + H ( 4) 1.091082 2.161964 2.728293 + H ( 5) 1.089666 2.181277 3.455282 1.771009 + H ( 6) 1.090704 2.167066 2.867435 1.755347 1.763173 + H ( 7) 2.156371 1.091067 2.074534 3.058973 2.562346 2.462831 + H ( 8) 2.153654 1.090387 2.068855 2.568065 2.454233 3.058389 + H ( 9) 2.726609 2.043353 1.013158 2.970840 3.750880 2.670122 + H ( 10) 2.740005 2.040873 1.013309 2.529806 3.690783 3.211369 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744717 + H ( 9) 2.402774 2.920432 + H ( 10) 2.922804 2.375006 1.621883 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0815348517 3.48E-02 + 2 -134.9360500767 1.34E-02 + 3 -135.1006279757 3.99E-03 + 4 -135.1225552185 2.88E-03 + 5 -135.1522059554 2.89E-04 + 6 -135.1525094642 5.85E-05 + 7 -135.1525242741 8.37E-06 + 8 -135.1525246068 3.04E-06 + 9 -135.1525246426 8.75E-07 + 10 -135.1525246465 1.07E-07 + 11 -135.1525246466 2.65E-08 + 12 -135.1525246466 5.47E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.24 s wall 27.86 s + SCF energy in the final basis set = -135.1525246466 + Total energy in the final basis set = -135.1525246466 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.473 -0.423 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.178 0.215 + 0.259 0.292 0.304 0.354 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.526 0.534 0.550 0.586 + 0.597 0.621 0.635 0.674 0.760 0.787 0.817 0.860 + 0.868 0.945 0.973 1.009 1.024 1.053 1.095 1.102 + 1.126 1.165 1.189 1.203 1.216 1.224 1.250 1.305 + 1.320 1.328 1.345 1.361 1.417 1.426 1.461 1.491 + 1.567 1.569 1.605 1.622 1.688 1.751 1.863 1.875 + 2.241 2.267 2.312 2.334 2.416 2.432 2.484 2.547 + 2.606 2.663 2.672 2.674 2.792 2.812 2.835 2.849 + 2.891 2.916 2.939 2.982 2.992 3.002 3.072 3.078 + 3.105 3.122 3.144 3.214 3.224 3.248 3.270 3.310 + 3.319 3.332 3.357 3.402 3.434 3.440 3.472 3.492 + 3.502 3.530 3.549 3.624 3.642 3.654 3.683 3.731 + 3.756 3.788 3.811 3.818 3.848 3.888 3.894 3.924 + 3.935 3.959 3.996 4.035 4.047 4.078 4.114 4.128 + 4.156 4.191 4.195 4.257 4.264 4.313 4.322 4.356 + 4.373 4.466 4.478 4.693 4.703 4.752 4.762 4.813 + 4.835 4.872 4.881 4.927 4.964 5.031 5.106 5.131 + 5.181 5.242 5.266 5.299 5.323 5.356 5.372 5.448 + 5.520 5.553 5.666 5.747 5.772 5.808 5.810 5.878 + 6.036 6.065 6.142 6.720 12.118 12.802 13.414 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.473 -0.423 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.178 0.215 + 0.259 0.292 0.304 0.354 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.526 0.534 0.550 0.586 + 0.597 0.621 0.635 0.674 0.760 0.787 0.817 0.860 + 0.868 0.945 0.973 1.009 1.024 1.053 1.095 1.102 + 1.126 1.165 1.189 1.203 1.216 1.224 1.250 1.305 + 1.320 1.328 1.345 1.361 1.417 1.426 1.461 1.491 + 1.567 1.569 1.605 1.622 1.688 1.751 1.863 1.875 + 2.241 2.267 2.312 2.334 2.416 2.432 2.484 2.547 + 2.606 2.663 2.672 2.674 2.792 2.812 2.835 2.849 + 2.891 2.916 2.939 2.982 2.992 3.002 3.072 3.078 + 3.105 3.122 3.144 3.214 3.224 3.248 3.270 3.310 + 3.319 3.332 3.357 3.402 3.434 3.440 3.472 3.492 + 3.502 3.530 3.549 3.624 3.642 3.654 3.683 3.731 + 3.756 3.788 3.811 3.818 3.848 3.888 3.894 3.924 + 3.935 3.959 3.996 4.035 4.047 4.078 4.114 4.128 + 4.156 4.191 4.195 4.257 4.264 4.313 4.322 4.356 + 4.373 4.466 4.478 4.693 4.703 4.752 4.762 4.813 + 4.835 4.872 4.881 4.927 4.964 5.031 5.106 5.131 + 5.181 5.242 5.266 5.299 5.323 5.356 5.372 5.448 + 5.520 5.553 5.666 5.747 5.772 5.808 5.810 5.878 + 6.036 6.065 6.142 6.720 12.118 12.802 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320490 0.000000 + 2 C -0.131544 0.000000 + 3 N -0.421150 0.000000 + 4 H 0.098568 0.000000 + 5 H 0.099725 0.000000 + 6 H 0.100770 0.000000 + 7 H 0.117198 0.000000 + 8 H 0.114846 0.000000 + 9 H 0.170023 0.000000 + 10 H 0.172053 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0056 Y -0.7515 Z 0.2405 + Tot 1.2782 + Quadrupole Moments (Debye-Ang) + XX -24.3865 XY 2.1708 YY -20.1237 + XZ -0.1733 YZ 0.0240 ZZ -19.2288 + Octopole Moments (Debye-Ang^2) + XXX 4.2017 XXY -2.9832 XYY -2.1497 + YYY -1.4048 XXZ -0.5918 XYZ 0.1232 + YYZ -0.2606 XZZ -2.6488 YZZ -0.5779 + ZZZ 2.7202 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.4580 XXXY 13.7879 XXYY -37.3126 + XYYY 8.1848 YYYY -56.1614 XXXZ 12.0608 + XXYZ 0.2680 XYYZ 3.8527 YYYZ 5.6158 + XXZZ -35.9200 XYZZ 2.1111 YYZZ -17.9564 + XZZZ 9.8739 YZZZ 2.7690 ZZZZ -44.6092 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0012900 -0.0005430 0.0002661 -0.0009792 -0.0000262 0.0000609 + 2 0.0023653 -0.0013704 0.0006695 -0.0015650 -0.0000502 -0.0000683 + 3 0.0009052 -0.0016577 0.0011402 -0.0002440 0.0000168 0.0000130 + 7 8 9 10 + 1 -0.0001112 0.0000612 -0.0000165 -0.0000019 + 2 -0.0000395 0.0000609 -0.0000105 0.0000083 + 3 0.0000288 -0.0001258 -0.0000341 -0.0000424 + Max gradient component = 2.365E-03 + RMS gradient = 7.819E-04 + Gradient time: CPU 5.99 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2209194889 -0.2946628694 -0.0933186087 + 2 C -0.0664010970 0.5053696966 -0.2678774520 + 3 N -1.2539650124 -0.0831712636 0.3462015465 + 4 H 1.3621987044 -0.5609514747 0.9552944962 + 5 H 2.0949647966 0.2611577444 -0.4316675314 + 6 H 1.1762282534 -1.2265760630 -0.6582740282 + 7 H -0.2735603581 0.6477165572 -1.3295975974 + 8 H 0.0606070218 1.5027504165 0.1540758697 + 9 H -1.4074776769 -1.0159717225 -0.0182253406 + 10 H -1.1095172676 -0.1872634887 1.3437463863 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152524647 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -50.000 -50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017054 0.044946 0.071977 0.072567 0.081144 0.082878 + 0.113182 0.122863 0.157359 0.159998 0.160050 0.160397 + 0.188190 0.222080 0.300107 0.344957 0.346597 0.346764 + 0.347412 0.349044 0.369147 0.454150 0.457197 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003050 + + Maximum Tolerance Cnvgd? + Gradient 0.000177 0.000300 YES + Displacement 0.001617 0.001200 NO + Energy change -0.000014 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003582 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2209514267 -0.2947385886 -0.0934038730 + 2 C -0.0664380592 0.5052044567 -0.2679895321 + 3 N -1.2540847434 -0.0831452348 0.3461753656 + 4 H 1.3626344287 -0.5610565220 0.9551496342 + 5 H 2.0948990992 0.2613823581 -0.4317800327 + 6 H 1.1758884811 -1.2264158574 -0.6585048935 + 7 H -0.2723835832 0.6477114489 -1.3299661373 + 8 H 0.0599166657 1.5023493722 0.1546135562 + 9 H -1.4076129476 -1.0161299126 -0.0177465915 + 10 H -1.1097739148 -0.1867639876 1.3438102445 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0052870241 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525700 + N ( 3) 2.522658 1.460773 + H ( 4) 1.091084 2.162228 2.728822 + H ( 5) 1.089749 2.181205 3.455374 1.770929 + H ( 6) 1.090593 2.166653 2.867267 1.755408 1.763385 + H ( 7) 2.155771 1.091108 2.075413 3.058784 2.561253 2.461850 + H ( 8) 2.153843 1.090347 2.068112 2.568185 2.454590 3.058221 + H ( 9) 2.726808 2.043485 1.013149 2.971176 3.751140 2.670069 + H ( 10) 2.740351 2.040899 1.013330 2.530604 3.691001 3.211603 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744937 + H ( 9) 2.403962 2.919947 + H ( 10) 2.923466 2.373914 1.621849 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0814878164 3.48E-02 + 2 -134.9360446699 1.34E-02 + 3 -135.1006275727 3.99E-03 + 4 -135.1225545840 2.88E-03 + 5 -135.1522061843 2.89E-04 + 6 -135.1525098807 5.85E-05 + 7 -135.1525246878 8.37E-06 + 8 -135.1525250205 3.04E-06 + 9 -135.1525250564 8.75E-07 + 10 -135.1525250602 1.07E-07 + 11 -135.1525250604 2.65E-08 + 12 -135.1525250603 5.47E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.32 s wall 26.68 s + SCF energy in the final basis set = -135.1525250603 + Total energy in the final basis set = -135.1525250603 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.473 -0.423 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.178 0.215 + 0.259 0.292 0.304 0.354 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.526 0.534 0.550 0.586 + 0.597 0.621 0.635 0.674 0.760 0.787 0.817 0.860 + 0.868 0.945 0.973 1.009 1.024 1.052 1.095 1.102 + 1.126 1.165 1.189 1.203 1.216 1.224 1.250 1.305 + 1.320 1.328 1.345 1.361 1.417 1.426 1.461 1.491 + 1.567 1.569 1.605 1.622 1.688 1.751 1.863 1.875 + 2.241 2.267 2.312 2.334 2.416 2.432 2.484 2.547 + 2.606 2.663 2.673 2.674 2.792 2.812 2.835 2.849 + 2.891 2.916 2.939 2.982 2.992 3.002 3.072 3.078 + 3.105 3.122 3.144 3.214 3.224 3.248 3.270 3.309 + 3.319 3.332 3.357 3.402 3.434 3.440 3.472 3.492 + 3.502 3.531 3.549 3.624 3.642 3.654 3.683 3.731 + 3.756 3.788 3.811 3.818 3.848 3.888 3.894 3.924 + 3.935 3.959 3.996 4.035 4.047 4.077 4.114 4.128 + 4.156 4.191 4.195 4.257 4.264 4.313 4.322 4.356 + 4.373 4.466 4.479 4.693 4.703 4.752 4.762 4.813 + 4.835 4.872 4.880 4.927 4.964 5.030 5.106 5.131 + 5.181 5.242 5.267 5.299 5.323 5.356 5.372 5.448 + 5.520 5.553 5.666 5.747 5.772 5.808 5.810 5.878 + 6.036 6.065 6.142 6.720 12.118 12.802 13.414 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.473 -0.423 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.178 0.215 + 0.259 0.292 0.304 0.354 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.526 0.534 0.550 0.586 + 0.597 0.621 0.635 0.674 0.760 0.787 0.817 0.860 + 0.868 0.945 0.973 1.009 1.024 1.052 1.095 1.102 + 1.126 1.165 1.189 1.203 1.216 1.224 1.250 1.305 + 1.320 1.328 1.345 1.361 1.417 1.426 1.461 1.491 + 1.567 1.569 1.605 1.622 1.688 1.751 1.863 1.875 + 2.241 2.267 2.312 2.334 2.416 2.432 2.484 2.547 + 2.606 2.663 2.673 2.674 2.792 2.812 2.835 2.849 + 2.891 2.916 2.939 2.982 2.992 3.002 3.072 3.078 + 3.105 3.122 3.144 3.214 3.224 3.248 3.270 3.309 + 3.319 3.332 3.357 3.402 3.434 3.440 3.472 3.492 + 3.502 3.531 3.549 3.624 3.642 3.654 3.683 3.731 + 3.756 3.788 3.811 3.818 3.848 3.888 3.894 3.924 + 3.935 3.959 3.996 4.035 4.047 4.077 4.114 4.128 + 4.156 4.191 4.195 4.257 4.264 4.313 4.322 4.356 + 4.373 4.466 4.479 4.693 4.703 4.752 4.762 4.813 + 4.835 4.872 4.880 4.927 4.964 5.030 5.106 5.131 + 5.181 5.242 5.267 5.299 5.323 5.356 5.372 5.448 + 5.520 5.553 5.666 5.747 5.772 5.808 5.810 5.878 + 6.036 6.065 6.142 6.720 12.118 12.802 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320495 0.000000 + 2 C -0.131526 0.000000 + 3 N -0.421158 0.000000 + 4 H 0.098567 0.000000 + 5 H 0.099713 0.000000 + 6 H 0.100798 0.000000 + 7 H 0.117188 0.000000 + 8 H 0.114840 0.000000 + 9 H 0.169974 0.000000 + 10 H 0.172098 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0055 Y -0.7513 Z 0.2412 + Tot 1.2781 + Quadrupole Moments (Debye-Ang) + XX -24.3875 XY 2.1709 YY -20.1244 + XZ -0.1760 YZ 0.0248 ZZ -19.2271 + Octopole Moments (Debye-Ang^2) + XXX 4.2025 XXY -2.9811 XYY -2.1510 + YYY -1.4041 XXZ -0.5845 XYZ 0.1218 + YYZ -0.2582 XZZ -2.6479 YZZ -0.5751 + ZZZ 2.7225 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.4788 XXXY 13.7934 XXYY -37.3145 + XYYY 8.1858 YYYY -56.1553 XXXZ 12.0664 + XXYZ 0.2665 XYYZ 3.8538 YYYZ 5.6153 + XXZZ -35.9227 XYZZ 2.1114 YYZZ -17.9553 + XZZZ 9.8762 YZZZ 2.7685 ZZZZ -44.6113 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0012692 -0.0005818 0.0002710 -0.0009526 0.0000131 0.0000144 + 2 0.0022619 -0.0013974 0.0007283 -0.0015519 -0.0000022 -0.0000042 + 3 0.0008461 -0.0017643 0.0012321 -0.0002419 0.0000266 0.0000388 + 7 8 9 10 + 1 0.0000121 -0.0000190 -0.0000128 -0.0000136 + 2 -0.0000427 0.0000154 0.0000018 -0.0000089 + 3 -0.0000262 -0.0000672 -0.0000244 -0.0000195 + Max gradient component = 2.262E-03 + RMS gradient = 7.822E-04 + Gradient time: CPU 6.03 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2209514267 -0.2947385886 -0.0934038730 + 2 C -0.0664380592 0.5052044567 -0.2679895321 + 3 N -1.2540847434 -0.0831452348 0.3461753656 + 4 H 1.3626344287 -0.5610565220 0.9551496342 + 5 H 2.0948990992 0.2613823581 -0.4317800327 + 6 H 1.1758884811 -1.2264158574 -0.6585048935 + 7 H -0.2723835832 0.6477114489 -1.3299661373 + 8 H 0.0599166657 1.5023493722 0.1546135562 + 9 H -1.4076129476 -1.0161299126 -0.0177465915 + 10 H -1.1097739148 -0.1867639876 1.3438102445 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152525060 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -50.000 -50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016591 0.037279 0.071623 0.072018 0.080820 0.082860 + 0.112651 0.129532 0.157942 0.159974 0.160142 0.161099 + 0.190591 0.221605 0.300562 0.346291 0.346570 0.347056 + 0.347618 0.351747 0.371110 0.454231 0.457195 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001432 + + Maximum Tolerance Cnvgd? + Gradient 0.000035 0.000300 YES + Displacement 0.000996 0.001200 YES + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525700 + N ( 3) 2.522658 1.460773 + H ( 4) 1.091084 2.162228 2.728822 + H ( 5) 1.089749 2.181205 3.455374 1.770929 + H ( 6) 1.090593 2.166653 2.867267 1.755408 1.763385 + H ( 7) 2.155771 1.091108 2.075413 3.058784 2.561253 2.461850 + H ( 8) 2.153843 1.090347 2.068112 2.568185 2.454590 3.058221 + H ( 9) 2.726808 2.043485 1.013149 2.971176 3.751140 2.670069 + H ( 10) 2.740351 2.040899 1.013330 2.530604 3.691001 3.211603 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744937 + H ( 9) 2.403962 2.919947 + H ( 10) 2.923466 2.373914 1.621849 + + Final energy is -135.152525060311 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2209514267 -0.2947385886 -0.0934038730 + 2 C -0.0664380592 0.5052044567 -0.2679895321 + 3 N -1.2540847434 -0.0831452348 0.3461753656 + 4 H 1.3626344287 -0.5610565220 0.9551496342 + 5 H 2.0948990992 0.2613823581 -0.4317800327 + 6 H 1.1758884811 -1.2264158574 -0.6585048935 + 7 H -0.2723835832 0.6477114489 -1.3299661373 + 8 H 0.0599166657 1.5023493722 0.1546135562 + 9 H -1.4076129476 -1.0161299126 -0.0177465915 + 10 H -1.1097739148 -0.1867639876 1.3438102445 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090347 +H 1 1.091108 2 106.240366 +N 1 1.460773 2 107.433535 3 115.347751 0 +H 4 1.013149 1 110.064580 2 179.819644 0 +H 4 1.013330 1 109.835830 2 63.086304 0 +C 1 1.525700 2 109.716046 3 -118.659337 0 +H 7 1.089749 1 111.938240 2 49.653235 0 +H 7 1.090593 1 110.717072 2 170.155052 0 +H 7 1.091084 1 110.335624 2 -71.400215 0 +$end + +PES scan, value: -50.0000 energy: -135.1525250603 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525700 + N ( 3) 2.522658 1.460773 + H ( 4) 1.091084 2.162228 2.728822 + H ( 5) 1.089749 2.181205 3.455374 1.770929 + H ( 6) 1.090593 2.166653 2.867267 1.755408 1.763385 + H ( 7) 2.155771 1.091108 2.075413 3.058784 2.561253 2.461850 + H ( 8) 2.153843 1.090347 2.068112 2.568185 2.454590 3.058221 + H ( 9) 2.726808 2.043485 1.013149 2.971176 3.751140 2.670069 + H ( 10) 2.740351 2.040899 1.013330 2.530604 3.691001 3.211603 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744937 + H ( 9) 2.403962 2.919947 + H ( 10) 2.923466 2.373914 1.621849 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000003 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0814878167 3.48E-02 + 2 -134.9360446701 1.34E-02 + 3 -135.1006275730 3.99E-03 + 4 -135.1225545843 2.88E-03 + 5 -135.1522061846 2.89E-04 + 6 -135.1525098810 5.85E-05 + 7 -135.1525246881 8.37E-06 + 8 -135.1525250208 3.04E-06 + 9 -135.1525250567 8.75E-07 + 10 -135.1525250605 1.07E-07 + 11 -135.1525250607 2.65E-08 + 12 -135.1525250606 5.47E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 24.09 s + SCF energy in the final basis set = -135.1525250606 + Total energy in the final basis set = -135.1525250606 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.473 -0.423 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.178 0.215 + 0.259 0.292 0.304 0.354 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.526 0.534 0.550 0.586 + 0.597 0.621 0.635 0.674 0.760 0.787 0.817 0.860 + 0.868 0.945 0.973 1.009 1.024 1.052 1.095 1.102 + 1.126 1.165 1.189 1.203 1.216 1.224 1.250 1.305 + 1.320 1.328 1.345 1.361 1.417 1.426 1.461 1.491 + 1.567 1.569 1.605 1.622 1.688 1.751 1.863 1.875 + 2.241 2.267 2.312 2.334 2.416 2.432 2.484 2.547 + 2.606 2.663 2.673 2.674 2.792 2.812 2.835 2.849 + 2.891 2.916 2.939 2.982 2.992 3.002 3.072 3.078 + 3.105 3.122 3.144 3.214 3.224 3.248 3.270 3.309 + 3.319 3.332 3.357 3.402 3.434 3.440 3.472 3.492 + 3.502 3.531 3.549 3.624 3.642 3.654 3.683 3.731 + 3.756 3.788 3.811 3.818 3.848 3.888 3.894 3.924 + 3.935 3.959 3.996 4.035 4.047 4.077 4.114 4.128 + 4.156 4.191 4.195 4.257 4.264 4.313 4.322 4.356 + 4.373 4.466 4.479 4.693 4.703 4.752 4.762 4.813 + 4.835 4.872 4.880 4.927 4.964 5.030 5.106 5.131 + 5.181 5.242 5.267 5.299 5.323 5.356 5.372 5.448 + 5.520 5.553 5.666 5.747 5.772 5.808 5.810 5.878 + 6.036 6.065 6.142 6.720 12.118 12.802 13.414 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.473 -0.423 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.178 0.215 + 0.259 0.292 0.304 0.354 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.526 0.534 0.550 0.586 + 0.597 0.621 0.635 0.674 0.760 0.787 0.817 0.860 + 0.868 0.945 0.973 1.009 1.024 1.052 1.095 1.102 + 1.126 1.165 1.189 1.203 1.216 1.224 1.250 1.305 + 1.320 1.328 1.345 1.361 1.417 1.426 1.461 1.491 + 1.567 1.569 1.605 1.622 1.688 1.751 1.863 1.875 + 2.241 2.267 2.312 2.334 2.416 2.432 2.484 2.547 + 2.606 2.663 2.673 2.674 2.792 2.812 2.835 2.849 + 2.891 2.916 2.939 2.982 2.992 3.002 3.072 3.078 + 3.105 3.122 3.144 3.214 3.224 3.248 3.270 3.309 + 3.319 3.332 3.357 3.402 3.434 3.440 3.472 3.492 + 3.502 3.531 3.549 3.624 3.642 3.654 3.683 3.731 + 3.756 3.788 3.811 3.818 3.848 3.888 3.894 3.924 + 3.935 3.959 3.996 4.035 4.047 4.077 4.114 4.128 + 4.156 4.191 4.195 4.257 4.264 4.313 4.322 4.356 + 4.373 4.466 4.479 4.693 4.703 4.752 4.762 4.813 + 4.835 4.872 4.880 4.927 4.964 5.030 5.106 5.131 + 5.181 5.242 5.267 5.299 5.323 5.356 5.372 5.448 + 5.520 5.553 5.666 5.747 5.772 5.808 5.810 5.878 + 6.036 6.065 6.142 6.720 12.118 12.802 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320495 0.000000 + 2 C -0.131526 0.000000 + 3 N -0.421158 0.000000 + 4 H 0.098567 0.000000 + 5 H 0.099713 0.000000 + 6 H 0.100798 0.000000 + 7 H 0.117188 0.000000 + 8 H 0.114840 0.000000 + 9 H 0.169974 0.000000 + 10 H 0.172098 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0055 Y -0.7513 Z 0.2412 + Tot 1.2781 + Quadrupole Moments (Debye-Ang) + XX -24.3875 XY 2.1709 YY -20.1244 + XZ -0.1760 YZ 0.0248 ZZ -19.2271 + Octopole Moments (Debye-Ang^2) + XXX 4.2025 XXY -2.9811 XYY -2.1510 + YYY -1.4041 XXZ -0.5845 XYZ 0.1218 + YYZ -0.2582 XZZ -2.6479 YZZ -0.5751 + ZZZ 2.7225 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.4788 XXXY 13.7934 XXYY -37.3145 + XYYY 8.1858 YYYY -56.1553 XXXZ 12.0664 + XXYZ 0.2665 XYYZ 3.8538 YYYZ 5.6153 + XXZZ -35.9227 XYZZ 2.1114 YYZZ -17.9553 + XZZZ 9.8762 YZZZ 2.7685 ZZZZ -44.6113 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0012692 -0.0005818 0.0002710 -0.0009526 0.0000131 0.0000144 + 2 0.0022619 -0.0013974 0.0007283 -0.0015519 -0.0000022 -0.0000042 + 3 0.0008461 -0.0017643 0.0012321 -0.0002419 0.0000266 0.0000388 + 7 8 9 10 + 1 0.0000121 -0.0000190 -0.0000128 -0.0000136 + 2 -0.0000427 0.0000154 0.0000018 -0.0000089 + 3 -0.0000262 -0.0000672 -0.0000244 -0.0000195 + Max gradient component = 2.262E-03 + RMS gradient = 7.822E-04 + Gradient time: CPU 5.98 s wall 6.61 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2209514267 -0.2947385886 -0.0934038730 + 2 C -0.0664380592 0.5052044567 -0.2679895321 + 3 N -1.2540847434 -0.0831452348 0.3461753656 + 4 H 1.3626344287 -0.5610565220 0.9551496342 + 5 H 2.0948990992 0.2613823581 -0.4317800327 + 6 H 1.1758884811 -1.2264158574 -0.6585048935 + 7 H -0.2723835832 0.6477114489 -1.3299661373 + 8 H 0.0599166657 1.5023493722 0.1546135562 + 9 H -1.4076129476 -1.0161299126 -0.0177465915 + 10 H -1.1097739148 -0.1867639876 1.3438102445 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152525061 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -50.000 -40.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.054143 0.071994 0.076077 0.081323 + 0.082541 0.114227 0.135864 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220096 0.298241 0.346849 0.346877 + 0.347442 0.347726 0.348416 0.368677 0.454195 0.454493 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01629970 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01376914 + Step Taken. Stepsize is 0.171934 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171932 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.282614 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2284313623 -0.2754380776 -0.0930119622 + 2 C -0.0731714978 0.4938417157 -0.2976453469 + 3 N -1.2443052406 -0.0787392270 0.3614326521 + 4 H 1.2998158434 -0.6316265743 0.9358148373 + 5 H 2.1172651965 0.2771631326 -0.3965657083 + 6 H 1.1889313981 -1.1956588232 -0.6770016356 + 7 H -0.2524019473 0.6500058319 -1.3625348389 + 8 H 0.0199552261 1.4855895387 0.1457855486 + 9 H -1.4055456185 -1.0212353171 0.0265219350 + 10 H -1.0749778691 -0.1555046669 1.3575622595 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0521370947 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525725 + N ( 3) 2.521832 1.460749 + H ( 4) 1.091078 2.161758 2.666112 + H ( 5) 1.089742 2.203349 3.464301 1.808137 + H ( 6) 1.090601 2.142715 2.871671 1.712193 1.763421 + H ( 7) 2.158935 1.091101 2.118255 3.055221 2.586007 2.440056 + H ( 8) 2.149106 1.090352 2.022865 2.597074 2.480554 3.038516 + H ( 9) 2.740134 2.043469 1.013145 2.880554 3.778232 2.693823 + H ( 10) 2.724747 2.040828 1.013331 2.458497 3.668049 3.216622 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745683 + H ( 9) 2.460135 2.886251 + H ( 10) 2.953711 2.315269 1.621861 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000007 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.44E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0828606077 3.49E-02 + 2 -134.9335909399 1.34E-02 + 3 -135.0983534441 3.99E-03 + 4 -135.1204118733 2.88E-03 + 5 -135.1500621563 2.91E-04 + 6 -135.1503708881 5.86E-05 + 7 -135.1503857731 8.44E-06 + 8 -135.1503861122 3.11E-06 + 9 -135.1503861497 8.80E-07 + 10 -135.1503861537 1.13E-07 + 11 -135.1503861538 2.93E-08 + 12 -135.1503861538 6.88E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.21 s wall 25.74 s + SCF energy in the final basis set = -135.1503861538 + Total energy in the final basis set = -135.1503861538 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.986 -0.823 -0.695 -0.570 -0.509 + -0.475 -0.473 -0.426 -0.394 -0.305 + -- Virtual -- + 0.066 0.105 0.112 0.119 0.147 0.162 0.178 0.216 + 0.260 0.292 0.304 0.354 0.367 0.371 0.417 0.448 + 0.469 0.485 0.504 0.514 0.523 0.534 0.550 0.586 + 0.600 0.616 0.633 0.673 0.759 0.788 0.822 0.863 + 0.876 0.940 0.974 1.010 1.023 1.049 1.094 1.104 + 1.127 1.150 1.189 1.202 1.223 1.239 1.245 1.299 + 1.310 1.329 1.348 1.370 1.411 1.427 1.463 1.485 + 1.558 1.574 1.610 1.628 1.687 1.749 1.862 1.881 + 2.234 2.272 2.310 2.341 2.418 2.431 2.489 2.551 + 2.613 2.655 2.669 2.686 2.795 2.806 2.833 2.851 + 2.890 2.915 2.942 2.977 2.988 3.013 3.075 3.087 + 3.104 3.118 3.139 3.217 3.227 3.246 3.267 3.300 + 3.328 3.332 3.369 3.408 3.426 3.442 3.466 3.483 + 3.495 3.540 3.546 3.611 3.650 3.653 3.675 3.719 + 3.752 3.789 3.811 3.823 3.854 3.869 3.893 3.921 + 3.956 3.964 4.006 4.039 4.053 4.070 4.109 4.130 + 4.172 4.197 4.206 4.248 4.259 4.317 4.330 4.346 + 4.383 4.462 4.490 4.684 4.697 4.727 4.772 4.808 + 4.837 4.862 4.893 4.920 4.975 5.039 5.114 5.160 + 5.172 5.235 5.269 5.291 5.329 5.364 5.382 5.468 + 5.517 5.551 5.669 5.732 5.775 5.803 5.836 5.878 + 6.032 6.068 6.149 6.725 12.119 12.785 13.416 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.986 -0.823 -0.695 -0.570 -0.509 + -0.475 -0.473 -0.426 -0.394 -0.305 + -- Virtual -- + 0.066 0.105 0.112 0.119 0.147 0.162 0.178 0.216 + 0.260 0.292 0.304 0.354 0.367 0.371 0.417 0.448 + 0.469 0.485 0.504 0.514 0.523 0.534 0.550 0.586 + 0.600 0.616 0.633 0.673 0.759 0.788 0.822 0.863 + 0.876 0.940 0.974 1.010 1.023 1.049 1.094 1.104 + 1.127 1.150 1.189 1.202 1.223 1.239 1.245 1.299 + 1.310 1.329 1.348 1.370 1.411 1.427 1.463 1.485 + 1.558 1.574 1.610 1.628 1.687 1.749 1.862 1.881 + 2.234 2.272 2.310 2.341 2.418 2.431 2.489 2.551 + 2.613 2.655 2.669 2.686 2.795 2.806 2.833 2.851 + 2.890 2.915 2.942 2.977 2.988 3.013 3.075 3.087 + 3.104 3.118 3.139 3.217 3.227 3.246 3.267 3.300 + 3.328 3.332 3.369 3.408 3.426 3.442 3.466 3.483 + 3.495 3.540 3.546 3.611 3.650 3.653 3.675 3.719 + 3.752 3.789 3.811 3.823 3.854 3.869 3.893 3.921 + 3.956 3.964 4.006 4.039 4.053 4.070 4.109 4.130 + 4.172 4.197 4.206 4.248 4.259 4.317 4.330 4.346 + 4.383 4.462 4.490 4.684 4.697 4.727 4.772 4.808 + 4.837 4.862 4.893 4.920 4.975 5.039 5.114 5.160 + 5.172 5.235 5.269 5.291 5.329 5.364 5.382 5.468 + 5.517 5.551 5.669 5.732 5.775 5.803 5.836 5.878 + 6.032 6.068 6.149 6.725 12.119 12.785 13.416 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322362 0.000000 + 2 C -0.127799 0.000000 + 3 N -0.422903 0.000000 + 4 H 0.097820 0.000000 + 5 H 0.102690 0.000000 + 6 H 0.098454 0.000000 + 7 H 0.118661 0.000000 + 8 H 0.111808 0.000000 + 9 H 0.168410 0.000000 + 10 H 0.175220 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9984 Y -0.7578 Z 0.2428 + Tot 1.2767 + Quadrupole Moments (Debye-Ang) + XX -24.4072 XY 2.1225 YY -20.1752 + XZ -0.2412 YZ -0.1120 ZZ -19.1812 + Octopole Moments (Debye-Ang^2) + XXX 4.1999 XXY -2.8862 XYY -2.2312 + YYY -1.6984 XXZ -0.7180 XYZ 0.0207 + YYZ -0.0355 XZZ -2.7412 YZZ -0.5069 + ZZZ 2.8384 + Hexadecapole Moments (Debye-Ang^3) + XXXX -187.8584 XXXY 13.9266 XXYY -37.0549 + XYYY 8.0985 YYYY -55.8104 XXXZ 12.3143 + XXYZ 0.2202 XYYZ 4.0744 YYYZ 5.7159 + XXZZ -36.4009 XYZZ 2.0459 YYZZ -17.9349 + XZZZ 10.1233 YZZZ 3.0082 ZZZZ -45.4417 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0067017 -0.0040849 0.0020827 -0.0043963 0.0010312 -0.0019552 + 2 0.0129622 -0.0109672 0.0057317 -0.0076638 -0.0003344 0.0001156 + 3 0.0039704 -0.0132624 0.0084059 -0.0021263 -0.0027413 0.0036002 + 7 8 9 10 + 1 0.0040563 -0.0034612 0.0007436 -0.0007180 + 2 0.0025532 -0.0024212 0.0007334 -0.0007094 + 3 -0.0012126 0.0032678 -0.0004526 0.0005509 + Max gradient component = 1.326E-02 + RMS gradient = 5.206E-03 + Gradient time: CPU 6.10 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2284313623 -0.2754380776 -0.0930119622 + 2 C -0.0731714978 0.4938417157 -0.2976453469 + 3 N -1.2443052406 -0.0787392270 0.3614326521 + 4 H 1.2998158434 -0.6316265743 0.9358148373 + 5 H 2.1172651965 0.2771631326 -0.3965657083 + 6 H 1.1889313981 -1.1956588232 -0.6770016356 + 7 H -0.2524019473 0.6500058319 -1.3625348389 + 8 H 0.0199552261 1.4855895387 0.1457855486 + 9 H -1.4055456185 -1.0212353171 0.0265219350 + 10 H -1.0749778691 -0.1555046669 1.3575622595 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150386154 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -40.149 -40.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.951177 0.045009 0.063185 0.071999 0.076124 0.081370 + 0.082749 0.114246 0.144507 0.160000 0.164180 0.220174 + 0.298598 0.346875 0.346914 0.347635 0.348117 0.350583 + 0.368682 0.454248 0.454675 1.054198 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00007853 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00073044 + Step Taken. Stepsize is 0.088927 + + Maximum Tolerance Cnvgd? + Gradient 0.010230 0.000300 NO + Displacement 0.063901 0.001200 NO + Energy change 0.002139 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.076548 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2280529903 -0.2778457380 -0.0908961562 + 2 C -0.0732858819 0.4947587909 -0.2955067843 + 3 N -1.2461767066 -0.0790254577 0.3596178264 + 4 H 1.2983690997 -0.6411759136 0.9352576321 + 5 H 2.1140879472 0.2831103156 -0.3808352411 + 6 H 1.2024229045 -1.1920394224 -0.6893068182 + 7 H -0.2699837788 0.6422855919 -1.3574512944 + 8 H 0.0351850435 1.4922927879 0.1347225022 + 9 H -1.4120260887 -1.0231707223 0.0298273318 + 10 H -1.0726486760 -0.1507926994 1.3549287421 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0117010543 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.527176 + N ( 3) 2.522757 1.460852 + H ( 4) 1.090846 2.164848 2.668724 + H ( 5) 1.088023 2.199245 3.459883 1.803276 + H ( 6) 1.092933 2.151232 2.886985 1.718100 1.761350 + H ( 7) 2.166776 1.090037 2.102753 3.059987 2.601266 2.445229 + H ( 8) 2.146445 1.091759 2.039977 2.605413 2.459626 3.040906 + H ( 9) 2.745924 2.049921 1.013745 2.883048 3.782657 2.716802 + H ( 10) 2.720254 2.034552 1.012870 2.457300 3.654646 3.230951 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744197 + H ( 9) 2.450010 2.903959 + H ( 10) 2.937729 2.327215 1.622379 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000006 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.48E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0798610888 3.48E-02 + 2 -134.9341188861 1.34E-02 + 3 -135.0989373061 3.99E-03 + 4 -135.1209431376 2.88E-03 + 5 -135.1505571686 2.90E-04 + 6 -135.1508640275 5.85E-05 + 7 -135.1508788736 8.42E-06 + 8 -135.1508792104 3.09E-06 + 9 -135.1508792475 8.78E-07 + 10 -135.1508792514 1.11E-07 + 11 -135.1508792515 2.82E-08 + 12 -135.1508792515 6.49E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.23 s wall 26.15 s + SCF energy in the final basis set = -135.1508792515 + Total energy in the final basis set = -135.1508792515 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.508 + -0.475 -0.474 -0.426 -0.395 -0.305 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.146 0.162 0.178 0.216 + 0.259 0.292 0.305 0.352 0.366 0.373 0.417 0.448 + 0.468 0.486 0.504 0.514 0.522 0.534 0.549 0.586 + 0.600 0.614 0.632 0.673 0.760 0.786 0.824 0.865 + 0.877 0.937 0.975 1.011 1.022 1.049 1.094 1.104 + 1.127 1.147 1.190 1.203 1.224 1.238 1.247 1.298 + 1.311 1.329 1.347 1.367 1.412 1.425 1.462 1.486 + 1.558 1.574 1.609 1.626 1.687 1.750 1.861 1.879 + 2.230 2.270 2.311 2.343 2.415 2.431 2.489 2.548 + 2.610 2.658 2.670 2.682 2.794 2.807 2.834 2.854 + 2.891 2.913 2.942 2.977 2.988 3.015 3.074 3.081 + 3.103 3.118 3.140 3.215 3.226 3.252 3.268 3.302 + 3.331 3.334 3.363 3.410 3.424 3.441 3.467 3.485 + 3.496 3.539 3.544 3.610 3.650 3.651 3.675 3.718 + 3.752 3.786 3.813 3.818 3.854 3.871 3.894 3.921 + 3.954 3.963 4.006 4.042 4.057 4.071 4.108 4.127 + 4.171 4.192 4.202 4.249 4.260 4.316 4.327 4.349 + 4.381 4.463 4.485 4.688 4.697 4.732 4.769 4.809 + 4.838 4.861 4.890 4.920 4.970 5.036 5.112 5.158 + 5.164 5.232 5.266 5.295 5.326 5.362 5.380 5.458 + 5.515 5.549 5.669 5.740 5.771 5.799 5.833 5.877 + 6.033 6.066 6.145 6.725 12.089 12.778 13.400 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.508 + -0.475 -0.474 -0.426 -0.395 -0.305 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.146 0.162 0.178 0.216 + 0.259 0.292 0.305 0.352 0.366 0.373 0.417 0.448 + 0.468 0.486 0.504 0.514 0.522 0.534 0.549 0.586 + 0.600 0.614 0.632 0.673 0.760 0.786 0.824 0.865 + 0.877 0.937 0.975 1.011 1.022 1.049 1.094 1.104 + 1.127 1.147 1.190 1.203 1.224 1.238 1.247 1.298 + 1.311 1.329 1.347 1.367 1.412 1.425 1.462 1.486 + 1.558 1.574 1.609 1.626 1.687 1.750 1.861 1.879 + 2.230 2.270 2.311 2.343 2.415 2.431 2.489 2.548 + 2.610 2.658 2.670 2.682 2.794 2.807 2.834 2.854 + 2.891 2.913 2.942 2.977 2.988 3.015 3.074 3.081 + 3.103 3.118 3.140 3.215 3.226 3.252 3.268 3.302 + 3.331 3.334 3.363 3.410 3.424 3.441 3.467 3.485 + 3.496 3.539 3.544 3.610 3.650 3.651 3.675 3.718 + 3.752 3.786 3.813 3.818 3.854 3.871 3.894 3.921 + 3.954 3.963 4.006 4.042 4.057 4.071 4.108 4.127 + 4.171 4.192 4.202 4.249 4.260 4.316 4.327 4.349 + 4.381 4.463 4.485 4.688 4.697 4.732 4.769 4.809 + 4.838 4.861 4.890 4.920 4.970 5.036 5.112 5.158 + 5.164 5.232 5.266 5.295 5.326 5.362 5.380 5.458 + 5.515 5.549 5.669 5.740 5.771 5.799 5.833 5.877 + 6.033 6.066 6.145 6.725 12.089 12.778 13.400 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322106 0.000000 + 2 C -0.128263 0.000000 + 3 N -0.423002 0.000000 + 4 H 0.098036 0.000000 + 5 H 0.102632 0.000000 + 6 H 0.098168 0.000000 + 7 H 0.118889 0.000000 + 8 H 0.111868 0.000000 + 9 H 0.169703 0.000000 + 10 H 0.174075 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0003 Y -0.7552 Z 0.2437 + Tot 1.2768 + Quadrupole Moments (Debye-Ang) + XX -24.3922 XY 2.1456 YY -20.1471 + XZ -0.1964 YZ -0.1020 ZZ -19.2163 + Octopole Moments (Debye-Ang^2) + XXX 4.1863 XXY -2.9347 XYY -2.1989 + YYY -1.6392 XXZ -0.7294 XYZ 0.0490 + YYZ -0.0542 XZZ -2.7212 YZZ -0.5301 + ZZZ 2.7891 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.2141 XXXY 14.0386 XXYY -37.0189 + XYYY 8.2348 YYYY -55.8609 XXXZ 12.3224 + XXYZ 0.2409 XYYZ 4.0280 YYYZ 5.6664 + XXZZ -36.4598 XYZZ 1.9842 YYZZ -17.9443 + XZZZ 10.1045 YZZZ 3.0593 ZZZZ -45.3948 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0068648 -0.0035018 0.0013873 -0.0037597 -0.0000892 -0.0013125 + 2 0.0133551 -0.0087363 0.0036231 -0.0072550 -0.0008626 -0.0011047 + 3 0.0057067 -0.0111134 0.0056272 -0.0021314 -0.0022661 0.0022115 + 7 8 9 10 + 1 0.0019160 -0.0013620 -0.0003205 0.0001776 + 2 0.0021428 -0.0009190 -0.0001465 -0.0000968 + 3 -0.0001988 0.0023834 -0.0000349 -0.0001842 + Max gradient component = 1.336E-02 + RMS gradient = 4.542E-03 + Gradient time: CPU 6.01 s wall 6.83 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2280529903 -0.2778457380 -0.0908961562 + 2 C -0.0732858819 0.4947587909 -0.2955067843 + 3 N -1.2461767066 -0.0790254577 0.3596178264 + 4 H 1.2983690997 -0.6411759136 0.9352576321 + 5 H 2.1140879472 0.2831103156 -0.3808352411 + 6 H 1.2024229045 -1.1920394224 -0.6893068182 + 7 H -0.2699837788 0.6422855919 -1.3574512944 + 8 H 0.0351850435 1.4922927879 0.1347225022 + 9 H -1.4120260887 -1.0231707223 0.0298273318 + 10 H -1.0726486760 -0.1507926994 1.3549287421 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150879251 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -40.000 -40.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.022499 0.045034 0.072002 0.076191 0.081381 0.082776 + 0.114234 0.141267 0.159736 0.160000 0.198203 0.223778 + 0.299622 0.346836 0.346906 0.347604 0.348149 0.364592 + 0.369761 0.454289 0.458653 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00087558 + Step Taken. Stepsize is 0.192515 + + Maximum Tolerance Cnvgd? + Gradient 0.003353 0.000300 NO + Displacement 0.141425 0.001200 NO + Energy change -0.000493 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.153777 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2256991923 -0.2875908521 -0.0929951750 + 2 C -0.0723702111 0.4949075634 -0.2883368131 + 3 N -1.2492468943 -0.0743916517 0.3627701088 + 4 H 1.2937888143 -0.6588894842 0.9298701467 + 5 H 2.1080455322 0.2947161984 -0.3474581049 + 6 H 1.2281205563 -1.1813003009 -0.7243546682 + 7 H -0.2937213463 0.6181956007 -1.3477939572 + 8 H 0.0575616254 1.5027330571 0.1120340245 + 9 H -1.4076623035 -1.0205233635 0.0361290110 + 10 H -1.0862181122 -0.1394592343 1.3604931680 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9737202729 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528217 + N ( 3) 2.525576 1.460507 + H ( 4) 1.090299 2.163716 2.670257 + H ( 5) 1.087367 2.190385 3.451388 1.789957 + H ( 6) 1.094229 2.165886 2.923087 1.735997 1.759245 + H ( 7) 2.168780 1.089333 2.078157 3.055960 2.621792 2.437799 + H ( 8) 2.147520 1.092196 2.063478 2.621016 2.423824 3.045290 + H ( 9) 2.736504 2.045682 1.013388 2.868343 3.773221 2.748006 + H ( 10) 2.734873 2.036897 1.013047 2.473798 3.648140 3.284538 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742672 + H ( 9) 2.416921 2.918812 + H ( 10) 2.921799 2.358745 1.622819 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000006 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17775 function pairs ( 22254 Cartesian) + Smallest overlap matrix eigenvalue = 8.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0786752321 3.48E-02 + 2 -134.9349220756 1.34E-02 + 3 -135.0996195905 3.98E-03 + 4 -135.1215447790 2.87E-03 + 5 -135.1510903641 2.89E-04 + 6 -135.1513943777 5.84E-05 + 7 -135.1514091460 8.40E-06 + 8 -135.1514094802 3.09E-06 + 9 -135.1514095172 8.72E-07 + 10 -135.1514095211 1.07E-07 + 11 -135.1514095211 2.64E-08 + 12 -135.1514095211 5.54E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.08 s wall 26.23 s + SCF energy in the final basis set = -135.1514095211 + Total energy in the final basis set = -135.1514095211 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.507 + -0.476 -0.473 -0.425 -0.396 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.146 0.164 0.177 0.218 + 0.259 0.292 0.308 0.349 0.366 0.373 0.417 0.449 + 0.468 0.486 0.505 0.514 0.523 0.534 0.547 0.586 + 0.599 0.614 0.631 0.670 0.762 0.785 0.826 0.871 + 0.878 0.934 0.977 1.012 1.021 1.046 1.095 1.102 + 1.125 1.147 1.192 1.205 1.227 1.237 1.252 1.296 + 1.313 1.328 1.345 1.364 1.410 1.423 1.459 1.490 + 1.561 1.572 1.605 1.625 1.688 1.749 1.856 1.872 + 2.226 2.263 2.317 2.345 2.408 2.434 2.489 2.546 + 2.606 2.661 2.670 2.677 2.794 2.815 2.838 2.857 + 2.890 2.911 2.944 2.975 2.992 3.014 3.061 3.076 + 3.101 3.121 3.143 3.208 3.227 3.260 3.267 3.310 + 3.330 3.334 3.357 3.409 3.425 3.439 3.468 3.495 + 3.496 3.537 3.543 3.607 3.647 3.656 3.679 3.719 + 3.747 3.784 3.810 3.816 3.855 3.880 3.893 3.926 + 3.948 3.963 4.005 4.042 4.063 4.072 4.107 4.122 + 4.166 4.183 4.198 4.250 4.264 4.312 4.322 4.353 + 4.382 4.460 4.478 4.688 4.703 4.744 4.763 4.812 + 4.851 4.863 4.890 4.923 4.962 5.034 5.114 5.136 + 5.163 5.221 5.266 5.304 5.327 5.361 5.374 5.445 + 5.513 5.548 5.670 5.745 5.769 5.802 5.821 5.875 + 6.037 6.066 6.138 6.725 12.043 12.766 13.401 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.507 + -0.476 -0.473 -0.425 -0.396 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.146 0.164 0.177 0.218 + 0.259 0.292 0.308 0.349 0.366 0.373 0.417 0.449 + 0.468 0.486 0.505 0.514 0.523 0.534 0.547 0.586 + 0.599 0.614 0.631 0.670 0.762 0.785 0.826 0.871 + 0.878 0.934 0.977 1.012 1.021 1.046 1.095 1.102 + 1.125 1.147 1.192 1.205 1.227 1.237 1.252 1.296 + 1.313 1.328 1.345 1.364 1.410 1.423 1.459 1.490 + 1.561 1.572 1.605 1.625 1.688 1.749 1.856 1.872 + 2.226 2.263 2.317 2.345 2.408 2.434 2.489 2.546 + 2.606 2.661 2.670 2.677 2.794 2.815 2.838 2.857 + 2.890 2.911 2.944 2.975 2.992 3.014 3.061 3.076 + 3.101 3.121 3.143 3.208 3.227 3.260 3.267 3.310 + 3.330 3.334 3.357 3.409 3.425 3.439 3.468 3.495 + 3.496 3.537 3.543 3.607 3.647 3.656 3.679 3.719 + 3.747 3.784 3.810 3.816 3.855 3.880 3.893 3.926 + 3.948 3.963 4.005 4.042 4.063 4.072 4.107 4.122 + 4.166 4.183 4.198 4.250 4.264 4.312 4.322 4.353 + 4.382 4.460 4.478 4.688 4.703 4.744 4.763 4.812 + 4.851 4.863 4.890 4.923 4.962 5.034 5.114 5.136 + 5.163 5.221 5.266 5.304 5.327 5.361 5.374 5.445 + 5.513 5.548 5.670 5.745 5.769 5.802 5.821 5.875 + 6.037 6.066 6.138 6.725 12.043 12.766 13.401 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321193 0.000000 + 2 C -0.128887 0.000000 + 3 N -0.423184 0.000000 + 4 H 0.097798 0.000000 + 5 H 0.101379 0.000000 + 6 H 0.099273 0.000000 + 7 H 0.118363 0.000000 + 8 H 0.112554 0.000000 + 9 H 0.170726 0.000000 + 10 H 0.173171 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0056 Y -0.7471 Z 0.2551 + Tot 1.2784 + Quadrupole Moments (Debye-Ang) + XX -24.3909 XY 2.1594 YY -20.1210 + XZ -0.1853 YZ -0.0426 ZZ -19.2321 + Octopole Moments (Debye-Ang^2) + XXX 4.2244 XXY -2.9253 XYY -2.1011 + YYY -1.4721 XXZ -0.6472 XYZ 0.1206 + YYZ -0.1178 XZZ -2.7474 YZZ -0.5922 + ZZZ 2.7314 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.9136 XXXY 14.2942 XXYY -37.0301 + XYYY 8.6054 YYYY -55.8221 XXXZ 12.5893 + XXYZ 0.2994 XYYZ 4.0176 YYYZ 5.4891 + XXZZ -36.4207 XYZZ 1.9524 YYZZ -17.9833 + XZZZ 10.1988 YZZZ 3.0916 ZZZZ -45.3864 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0049045 -0.0021394 0.0005272 -0.0028072 -0.0009092 0.0000401 + 2 0.0100516 -0.0053078 0.0013665 -0.0049969 -0.0009995 -0.0015721 + 3 0.0057039 -0.0061082 0.0022526 -0.0017153 -0.0011574 -0.0000796 + 7 8 9 10 + 1 -0.0004516 0.0007660 -0.0002046 0.0002743 + 2 0.0008187 0.0005239 -0.0000642 0.0001797 + 3 0.0008041 0.0005413 -0.0000031 -0.0002383 + Max gradient component = 1.005E-02 + RMS gradient = 3.051E-03 + Gradient time: CPU 5.96 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2256991923 -0.2875908521 -0.0929951750 + 2 C -0.0723702111 0.4949075634 -0.2883368131 + 3 N -1.2492468943 -0.0743916517 0.3627701088 + 4 H 1.2937888143 -0.6588894842 0.9298701467 + 5 H 2.1080455322 0.2947161984 -0.3474581049 + 6 H 1.2281205563 -1.1813003009 -0.7243546682 + 7 H -0.2937213463 0.6181956007 -1.3477939572 + 8 H 0.0575616254 1.5027330571 0.1120340245 + 9 H -1.4076623035 -1.0205233635 0.0361290110 + 10 H -1.0862181122 -0.1394592343 1.3604931680 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151409521 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -40.000 -40.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016559 0.045028 0.072005 0.076141 0.081416 0.083022 + 0.114251 0.148027 0.159986 0.160000 0.161019 0.201555 + 0.224137 0.299652 0.346895 0.346924 0.347680 0.348162 + 0.368742 0.375759 0.454309 0.458729 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00013818 + Step Taken. Stepsize is 0.077227 + + Maximum Tolerance Cnvgd? + Gradient 0.001572 0.000300 NO + Displacement 0.053964 0.001200 NO + Energy change -0.000530 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.063066 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2244124869 -0.2928929070 -0.0960796150 + 2 C -0.0717884952 0.4945975913 -0.2863498335 + 3 N -1.2499552774 -0.0717133841 0.3656222881 + 4 H 1.2927395081 -0.6667804805 0.9259298153 + 5 H 2.1068454756 0.2997366198 -0.3313562711 + 6 H 1.2357870204 -1.1746034831 -0.7410123126 + 7 H -0.2949214878 0.6075405381 -1.3473502907 + 8 H 0.0593091015 1.5049664186 0.1043994717 + 9 H -1.4064716698 -1.0192961249 0.0420881212 + 10 H -1.0919598093 -0.1331572552 1.3644663671 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9553432139 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528555 + N ( 3) 2.526774 1.460771 + H ( 4) 1.090396 2.163413 2.670832 + H ( 5) 1.088693 2.187794 3.448458 1.782608 + H ( 6) 1.092466 2.168572 2.935970 1.743509 1.760750 + H ( 7) 2.164448 1.090076 2.075512 3.051617 2.625923 2.426263 + H ( 8) 2.151733 1.091200 2.065994 2.629210 2.415547 3.046131 + H ( 9) 2.732820 2.044780 1.013452 2.862025 3.771300 2.760235 + H ( 10) 2.743044 2.039613 1.013128 2.482712 3.646309 3.306971 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743109 + H ( 9) 2.410950 2.919640 + H ( 10) 2.921960 2.365721 1.622604 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000006 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17775 function pairs ( 22254 Cartesian) + Smallest overlap matrix eigenvalue = 8.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0780310700 3.48E-02 + 2 -134.9350858642 1.34E-02 + 3 -135.0997382353 3.98E-03 + 4 -135.1216339423 2.87E-03 + 5 -135.1511787634 2.89E-04 + 6 -135.1514831847 5.84E-05 + 7 -135.1514979296 8.40E-06 + 8 -135.1514982637 3.09E-06 + 9 -135.1514983007 8.72E-07 + 10 -135.1514983046 1.07E-07 + 11 -135.1514983047 2.61E-08 + 12 -135.1514983046 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 26.01 s + SCF energy in the final basis set = -135.1514983046 + Total energy in the final basis set = -135.1514983046 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.569 -0.507 + -0.477 -0.473 -0.424 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.164 0.177 0.218 + 0.259 0.292 0.309 0.348 0.365 0.373 0.417 0.449 + 0.468 0.486 0.505 0.513 0.524 0.534 0.547 0.586 + 0.599 0.614 0.629 0.669 0.762 0.785 0.828 0.873 + 0.880 0.933 0.978 1.012 1.021 1.045 1.096 1.101 + 1.124 1.148 1.191 1.206 1.228 1.238 1.252 1.295 + 1.313 1.328 1.345 1.365 1.409 1.423 1.458 1.491 + 1.563 1.570 1.603 1.625 1.687 1.749 1.852 1.869 + 2.226 2.259 2.320 2.345 2.406 2.436 2.489 2.546 + 2.605 2.659 2.671 2.676 2.794 2.818 2.840 2.857 + 2.888 2.912 2.945 2.975 2.995 3.014 3.055 3.075 + 3.100 3.122 3.145 3.205 3.227 3.262 3.266 3.311 + 3.329 3.335 3.356 3.407 3.425 3.439 3.469 3.495 + 3.498 3.536 3.543 3.607 3.646 3.658 3.681 3.721 + 3.743 3.784 3.808 3.818 3.856 3.884 3.894 3.927 + 3.945 3.964 4.005 4.041 4.065 4.071 4.106 4.120 + 4.165 4.180 4.198 4.249 4.265 4.312 4.322 4.353 + 4.383 4.458 4.476 4.685 4.704 4.745 4.763 4.813 + 4.854 4.867 4.891 4.923 4.959 5.034 5.116 5.126 + 5.164 5.218 5.267 5.305 5.328 5.362 5.373 5.441 + 5.513 5.547 5.669 5.745 5.766 5.806 5.815 5.874 + 6.037 6.067 6.136 6.725 12.026 12.759 13.406 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.569 -0.507 + -0.477 -0.473 -0.424 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.164 0.177 0.218 + 0.259 0.292 0.309 0.348 0.365 0.373 0.417 0.449 + 0.468 0.486 0.505 0.513 0.524 0.534 0.547 0.586 + 0.599 0.614 0.629 0.669 0.762 0.785 0.828 0.873 + 0.880 0.933 0.978 1.012 1.021 1.045 1.096 1.101 + 1.124 1.148 1.191 1.206 1.228 1.238 1.252 1.295 + 1.313 1.328 1.345 1.365 1.409 1.423 1.458 1.491 + 1.563 1.570 1.603 1.625 1.687 1.749 1.852 1.869 + 2.226 2.259 2.320 2.345 2.406 2.436 2.489 2.546 + 2.605 2.659 2.671 2.676 2.794 2.818 2.840 2.857 + 2.888 2.912 2.945 2.975 2.995 3.014 3.055 3.075 + 3.100 3.122 3.145 3.205 3.227 3.262 3.266 3.311 + 3.329 3.335 3.356 3.407 3.425 3.439 3.469 3.495 + 3.498 3.536 3.543 3.607 3.646 3.658 3.681 3.721 + 3.743 3.784 3.808 3.818 3.856 3.884 3.894 3.927 + 3.945 3.964 4.005 4.041 4.065 4.071 4.106 4.120 + 4.165 4.180 4.198 4.249 4.265 4.312 4.322 4.353 + 4.383 4.458 4.476 4.685 4.704 4.745 4.763 4.813 + 4.854 4.867 4.891 4.923 4.959 5.034 5.116 5.126 + 5.164 5.218 5.267 5.305 5.328 5.362 5.373 5.441 + 5.513 5.547 5.669 5.745 5.766 5.806 5.815 5.874 + 6.037 6.067 6.136 6.725 12.026 12.759 13.406 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320857 0.000000 + 2 C -0.128913 0.000000 + 3 N -0.423472 0.000000 + 4 H 0.097287 0.000000 + 5 H 0.100366 0.000000 + 6 H 0.100747 0.000000 + 7 H 0.117620 0.000000 + 8 H 0.113339 0.000000 + 9 H 0.170706 0.000000 + 10 H 0.173176 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0063 Y -0.7432 Z 0.2617 + Tot 1.2781 + Quadrupole Moments (Debye-Ang) + XX -24.3956 XY 2.1618 YY -20.1136 + XZ -0.1936 YZ -0.0104 ZZ -19.2256 + Octopole Moments (Debye-Ang^2) + XXX 4.2217 XXY -2.9155 XYY -2.0752 + YYY -1.3925 XXZ -0.5713 XYZ 0.1543 + YYZ -0.1319 XZZ -2.7543 YZZ -0.6112 + ZZZ 2.7253 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.1265 XXXY 14.4510 XXYY -37.0302 + XYYY 8.7628 YYYY -55.7511 XXXZ 12.8288 + XXYZ 0.3285 XYYZ 4.0307 YYYZ 5.4226 + XXZZ -36.4262 XYZZ 1.9562 YYZZ -18.0062 + XZZZ 10.2909 YZZZ 3.1102 ZZZZ -45.4535 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0032289 -0.0013807 0.0005412 -0.0022384 -0.0004135 0.0002303 + 2 0.0065629 -0.0035110 0.0012562 -0.0037910 -0.0004189 -0.0006355 + 3 0.0039434 -0.0040865 0.0020223 -0.0012991 -0.0004857 -0.0002536 + 7 8 9 10 + 1 -0.0004277 0.0005542 -0.0001087 0.0000145 + 2 0.0002579 0.0003558 -0.0001452 0.0000688 + 3 0.0003645 -0.0000228 -0.0000363 -0.0001462 + Max gradient component = 6.563E-03 + RMS gradient = 2.074E-03 + Gradient time: CPU 5.94 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2244124869 -0.2928929070 -0.0960796150 + 2 C -0.0717884952 0.4945975913 -0.2863498335 + 3 N -1.2499552774 -0.0717133841 0.3656222881 + 4 H 1.2927395081 -0.6667804805 0.9259298153 + 5 H 2.1068454756 0.2997366198 -0.3313562711 + 6 H 1.2357870204 -1.1746034831 -0.7410123126 + 7 H -0.2949214878 0.6075405381 -1.3473502907 + 8 H 0.0593091015 1.5049664186 0.1043994717 + 9 H -1.4064716698 -1.0192961249 0.0420881212 + 10 H -1.0919598093 -0.1331572552 1.3644663671 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151498305 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -40.000 -40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014958 0.044993 0.072016 0.074336 0.081276 0.082370 + 0.114231 0.137266 0.159085 0.159999 0.160000 0.160391 + 0.192057 0.221964 0.299669 0.346606 0.346958 0.347432 + 0.348087 0.353225 0.369170 0.454326 0.457843 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002839 + Step Taken. Stepsize is 0.028578 + + Maximum Tolerance Cnvgd? + Gradient 0.000876 0.000300 NO + Displacement 0.017009 0.001200 NO + Energy change -0.000089 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.025761 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2239064321 -0.2952334465 -0.0980076843 + 2 C -0.0718284420 0.4939841607 -0.2861807381 + 3 N -1.2503324173 -0.0702385243 0.3670230293 + 4 H 1.2933257468 -0.6695256734 0.9239758874 + 5 H 2.1067395766 0.3017876250 -0.3243448469 + 6 H 1.2375181585 -1.1719350927 -0.7475231789 + 7 H -0.2926082769 0.6033899543 -1.3484713006 + 8 H 0.0569224269 1.5045884782 0.1028205458 + 9 H -1.4066930493 -1.0182436307 0.0449510349 + 10 H -1.0929533023 -0.1301763177 1.3661149918 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9499722855 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528791 + N ( 3) 2.527595 1.460785 + H ( 4) 1.090580 2.163765 2.671991 + H ( 5) 1.089521 2.187362 3.447655 1.778594 + H ( 6) 1.091174 2.168528 2.940297 1.746264 1.762522 + H ( 7) 2.161250 1.090493 2.077001 3.049511 2.626151 2.419546 + H ( 8) 2.154424 1.090514 2.063686 2.632444 2.414736 3.046419 + H ( 9) 2.731892 2.044100 1.013357 2.860837 3.771349 2.764686 + H ( 10) 2.745676 2.040185 1.013186 2.486104 3.644486 3.314185 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743725 + H ( 9) 2.410914 2.917225 + H ( 10) 2.923636 2.364441 1.622520 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000006 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17775 function pairs ( 22254 Cartesian) + Smallest overlap matrix eigenvalue = 8.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0780927152 3.48E-02 + 2 -134.9351448369 1.34E-02 + 3 -135.0997763822 3.98E-03 + 4 -135.1216587119 2.87E-03 + 5 -135.1511940042 2.89E-04 + 6 -135.1514988615 5.83E-05 + 7 -135.1515135843 8.40E-06 + 8 -135.1515139181 3.09E-06 + 9 -135.1515139552 8.71E-07 + 10 -135.1515139591 1.07E-07 + 11 -135.1515139592 2.61E-08 + 12 -135.1515139591 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.72 s + SCF energy in the final basis set = -135.1515139591 + Total energy in the final basis set = -135.1515139591 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.477 -0.473 -0.423 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.164 0.177 0.218 + 0.259 0.292 0.309 0.348 0.365 0.373 0.417 0.449 + 0.468 0.485 0.505 0.513 0.524 0.534 0.547 0.586 + 0.599 0.614 0.629 0.668 0.762 0.786 0.828 0.874 + 0.881 0.933 0.979 1.011 1.020 1.045 1.096 1.100 + 1.123 1.149 1.191 1.207 1.229 1.238 1.252 1.294 + 1.312 1.327 1.345 1.366 1.408 1.423 1.458 1.491 + 1.564 1.569 1.603 1.625 1.687 1.749 1.850 1.869 + 2.226 2.257 2.322 2.345 2.406 2.437 2.489 2.546 + 2.605 2.658 2.671 2.677 2.794 2.818 2.841 2.858 + 2.887 2.913 2.945 2.975 2.995 3.013 3.054 3.074 + 3.099 3.123 3.145 3.205 3.227 3.263 3.266 3.311 + 3.329 3.335 3.356 3.406 3.426 3.438 3.469 3.495 + 3.498 3.536 3.544 3.608 3.646 3.659 3.681 3.723 + 3.742 3.784 3.807 3.818 3.855 3.885 3.895 3.927 + 3.945 3.964 4.004 4.040 4.065 4.071 4.105 4.119 + 4.164 4.178 4.198 4.249 4.265 4.312 4.322 4.353 + 4.384 4.457 4.476 4.684 4.704 4.745 4.765 4.813 + 4.854 4.871 4.892 4.923 4.959 5.034 5.117 5.122 + 5.164 5.217 5.268 5.304 5.328 5.361 5.373 5.441 + 5.513 5.548 5.670 5.747 5.764 5.807 5.813 5.874 + 6.037 6.067 6.135 6.725 12.022 12.758 13.408 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.477 -0.473 -0.423 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.164 0.177 0.218 + 0.259 0.292 0.309 0.348 0.365 0.373 0.417 0.449 + 0.468 0.485 0.505 0.513 0.524 0.534 0.547 0.586 + 0.599 0.614 0.629 0.668 0.762 0.786 0.828 0.874 + 0.881 0.933 0.979 1.011 1.020 1.045 1.096 1.100 + 1.123 1.149 1.191 1.207 1.229 1.238 1.252 1.294 + 1.312 1.327 1.345 1.366 1.408 1.423 1.458 1.491 + 1.564 1.569 1.603 1.625 1.687 1.749 1.850 1.869 + 2.226 2.257 2.322 2.345 2.406 2.437 2.489 2.546 + 2.605 2.658 2.671 2.677 2.794 2.818 2.841 2.858 + 2.887 2.913 2.945 2.975 2.995 3.013 3.054 3.074 + 3.099 3.123 3.145 3.205 3.227 3.263 3.266 3.311 + 3.329 3.335 3.356 3.406 3.426 3.438 3.469 3.495 + 3.498 3.536 3.544 3.608 3.646 3.659 3.681 3.723 + 3.742 3.784 3.807 3.818 3.855 3.885 3.895 3.927 + 3.945 3.964 4.004 4.040 4.065 4.071 4.105 4.119 + 4.164 4.178 4.198 4.249 4.265 4.312 4.322 4.353 + 4.384 4.457 4.476 4.684 4.704 4.745 4.765 4.813 + 4.854 4.871 4.892 4.923 4.959 5.034 5.117 5.122 + 5.164 5.217 5.268 5.304 5.328 5.361 5.373 5.441 + 5.513 5.548 5.670 5.747 5.764 5.807 5.813 5.874 + 6.037 6.067 6.135 6.725 12.022 12.758 13.408 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320815 0.000000 + 2 C -0.128973 0.000000 + 3 N -0.423440 0.000000 + 4 H 0.096944 0.000000 + 5 H 0.099984 0.000000 + 6 H 0.101544 0.000000 + 7 H 0.117264 0.000000 + 8 H 0.113706 0.000000 + 9 H 0.170508 0.000000 + 10 H 0.173279 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0070 Y -0.7423 Z 0.2644 + Tot 1.2787 + Quadrupole Moments (Debye-Ang) + XX -24.3995 XY 2.1619 YY -20.1147 + XZ -0.1943 YZ 0.0055 ZZ -19.2198 + Octopole Moments (Debye-Ang^2) + XXX 4.2299 XXY -2.9099 XYY -2.0672 + YYY -1.3615 XXZ -0.5315 XYZ 0.1671 + YYZ -0.1316 XZZ -2.7502 YZZ -0.6140 + ZZZ 2.7316 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.1992 XXXY 14.5460 XXYY -37.0328 + XYYY 8.8285 YYYY -55.6979 XXXZ 12.9742 + XXYZ 0.3389 XYYZ 4.0396 YYYZ 5.3988 + XXZZ -36.4502 XYZZ 1.9671 YYZZ -18.0126 + XZZZ 10.3432 YZZZ 3.1118 ZZZZ -45.5006 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0024949 -0.0012172 0.0005902 -0.0018903 -0.0000248 0.0001201 + 2 0.0047510 -0.0029564 0.0014484 -0.0032581 -0.0000483 -0.0000169 + 3 0.0026307 -0.0035308 0.0022406 -0.0010621 -0.0000311 -0.0000701 + 7 8 9 10 + 1 -0.0000660 0.0000577 0.0000114 -0.0000760 + 2 0.0000398 0.0000449 -0.0000286 0.0000243 + 3 0.0000263 -0.0000539 -0.0000753 -0.0000743 + Max gradient component = 4.751E-03 + RMS gradient = 1.646E-03 + Gradient time: CPU 6.05 s wall 7.17 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2239064321 -0.2952334465 -0.0980076843 + 2 C -0.0718284420 0.4939841607 -0.2861807381 + 3 N -1.2503324173 -0.0702385243 0.3670230293 + 4 H 1.2933257468 -0.6695256734 0.9239758874 + 5 H 2.1067395766 0.3017876250 -0.3243448469 + 6 H 1.2375181585 -1.1719350927 -0.7475231789 + 7 H -0.2926082769 0.6033899543 -1.3484713006 + 8 H 0.0569224269 1.5045884782 0.1028205458 + 9 H -1.4066930493 -1.0182436307 0.0449510349 + 10 H -1.0929533023 -0.1301763177 1.3661149918 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151513959 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -40.000 -40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015982 0.044639 0.069098 0.072037 0.080581 0.081677 + 0.113964 0.130613 0.158098 0.159999 0.160012 0.160393 + 0.190851 0.221306 0.299682 0.344781 0.346939 0.347332 + 0.348091 0.351692 0.369486 0.454324 0.457551 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003674 + + Maximum Tolerance Cnvgd? + Gradient 0.000199 0.000300 YES + Displacement 0.002466 0.001200 NO + Energy change -0.000016 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003213 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2238610677 -0.2953073462 -0.0983161172 + 2 C -0.0719195651 0.4938263527 -0.2864861430 + 3 N -1.2503641934 -0.0700930192 0.3672210141 + 4 H 1.2934817379 -0.6691908422 0.9238739658 + 5 H 2.1067512456 0.3020628066 -0.3238650260 + 6 H 1.2372318113 -1.1720408898 -0.7475148842 + 7 H -0.2918842406 0.6033414231 -1.3489521224 + 8 H 0.0564826996 1.5042017059 0.1030982893 + 9 H -1.4072908668 -1.0179790717 0.0450887441 + 10 H -1.0923528432 -0.1304235865 1.3662100200 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9493174999 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528786 + N ( 3) 2.527694 1.460846 + H ( 4) 1.090646 2.163770 2.672065 + H ( 5) 1.089596 2.187413 3.447655 1.778087 + H ( 6) 1.091008 2.168303 2.940248 1.746300 1.763101 + H ( 7) 2.160820 1.090510 2.077847 3.049338 2.625838 2.419071 + H ( 8) 2.154431 1.090468 2.063011 2.632010 2.414754 3.046307 + H ( 9) 2.732358 2.044190 1.013352 2.861484 3.771887 2.765042 + H ( 10) 2.745336 2.040190 1.013206 2.485586 3.643853 3.313573 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743949 + H ( 9) 2.411672 2.916744 + H ( 10) 2.924255 2.363742 1.622437 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000006 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17775 function pairs ( 22254 Cartesian) + Smallest overlap matrix eigenvalue = 8.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0780611173 3.48E-02 + 2 -134.9351392318 1.34E-02 + 3 -135.0997767326 3.98E-03 + 4 -135.1216589214 2.87E-03 + 5 -135.1511943806 2.89E-04 + 6 -135.1514994688 5.83E-05 + 7 -135.1515141889 8.40E-06 + 8 -135.1515145229 3.09E-06 + 9 -135.1515145600 8.71E-07 + 10 -135.1515145638 1.07E-07 + 11 -135.1515145640 2.61E-08 + 12 -135.1515145638 5.33E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 26.32 s + SCF energy in the final basis set = -135.1515145638 + Total energy in the final basis set = -135.1515145638 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.477 -0.473 -0.423 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.164 0.177 0.218 + 0.259 0.292 0.309 0.348 0.365 0.373 0.417 0.449 + 0.468 0.485 0.505 0.513 0.524 0.534 0.547 0.586 + 0.599 0.614 0.629 0.668 0.762 0.786 0.828 0.874 + 0.881 0.933 0.979 1.011 1.020 1.045 1.096 1.100 + 1.123 1.150 1.191 1.207 1.229 1.238 1.252 1.294 + 1.312 1.327 1.345 1.366 1.408 1.424 1.458 1.491 + 1.564 1.569 1.603 1.625 1.687 1.749 1.850 1.868 + 2.226 2.257 2.322 2.345 2.406 2.437 2.489 2.547 + 2.605 2.658 2.671 2.677 2.794 2.818 2.841 2.858 + 2.887 2.913 2.945 2.976 2.995 3.013 3.054 3.074 + 3.099 3.123 3.145 3.205 3.227 3.263 3.266 3.311 + 3.329 3.335 3.356 3.406 3.426 3.438 3.469 3.495 + 3.498 3.536 3.544 3.608 3.646 3.659 3.681 3.723 + 3.742 3.784 3.806 3.818 3.855 3.886 3.895 3.927 + 3.945 3.964 4.004 4.040 4.065 4.071 4.104 4.119 + 4.165 4.178 4.198 4.248 4.265 4.312 4.322 4.353 + 4.384 4.457 4.476 4.685 4.704 4.744 4.765 4.813 + 4.854 4.871 4.892 4.923 4.959 5.034 5.117 5.122 + 5.164 5.218 5.268 5.304 5.328 5.362 5.373 5.441 + 5.513 5.548 5.670 5.747 5.764 5.807 5.813 5.874 + 6.037 6.067 6.135 6.725 12.023 12.758 13.408 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.477 -0.473 -0.423 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.164 0.177 0.218 + 0.259 0.292 0.309 0.348 0.365 0.373 0.417 0.449 + 0.468 0.485 0.505 0.513 0.524 0.534 0.547 0.586 + 0.599 0.614 0.629 0.668 0.762 0.786 0.828 0.874 + 0.881 0.933 0.979 1.011 1.020 1.045 1.096 1.100 + 1.123 1.150 1.191 1.207 1.229 1.238 1.252 1.294 + 1.312 1.327 1.345 1.366 1.408 1.424 1.458 1.491 + 1.564 1.569 1.603 1.625 1.687 1.749 1.850 1.868 + 2.226 2.257 2.322 2.345 2.406 2.437 2.489 2.547 + 2.605 2.658 2.671 2.677 2.794 2.818 2.841 2.858 + 2.887 2.913 2.945 2.976 2.995 3.013 3.054 3.074 + 3.099 3.123 3.145 3.205 3.227 3.263 3.266 3.311 + 3.329 3.335 3.356 3.406 3.426 3.438 3.469 3.495 + 3.498 3.536 3.544 3.608 3.646 3.659 3.681 3.723 + 3.742 3.784 3.806 3.818 3.855 3.886 3.895 3.927 + 3.945 3.964 4.004 4.040 4.065 4.071 4.104 4.119 + 4.165 4.178 4.198 4.248 4.265 4.312 4.322 4.353 + 4.384 4.457 4.476 4.685 4.704 4.744 4.765 4.813 + 4.854 4.871 4.892 4.923 4.959 5.034 5.117 5.122 + 5.164 5.218 5.268 5.304 5.328 5.362 5.373 5.441 + 5.513 5.548 5.670 5.747 5.764 5.807 5.813 5.874 + 6.037 6.067 6.135 6.725 12.023 12.758 13.408 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320805 0.000000 + 2 C -0.128967 0.000000 + 3 N -0.423402 0.000000 + 4 H 0.096870 0.000000 + 5 H 0.099985 0.000000 + 6 H 0.101609 0.000000 + 7 H 0.117264 0.000000 + 8 H 0.113704 0.000000 + 9 H 0.170451 0.000000 + 10 H 0.173291 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0072 Y -0.7428 Z 0.2640 + Tot 1.2790 + Quadrupole Moments (Debye-Ang) + XX -24.3997 XY 2.1639 YY -20.1162 + XZ -0.1915 YZ 0.0058 ZZ -19.2192 + Octopole Moments (Debye-Ang^2) + XXX 4.2304 XXY -2.9111 XYY -2.0661 + YYY -1.3623 XXZ -0.5294 XYZ 0.1689 + YYZ -0.1301 XZZ -2.7477 YZZ -0.6139 + ZZZ 2.7349 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.1915 XXXY 14.5595 XXYY -37.0311 + XYYY 8.8278 YYYY -55.6904 XXXZ 13.0004 + XXYZ 0.3382 XYYZ 4.0409 YYYZ 5.4014 + XXZZ -36.4611 XYZZ 1.9704 YYZZ -18.0129 + XZZZ 10.3524 YZZZ 3.1092 ZZZZ -45.5117 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0024625 -0.0012521 0.0005915 -0.0018460 0.0000201 0.0000549 + 2 0.0046362 -0.0029836 0.0015113 -0.0032257 0.0000057 0.0000384 + 3 0.0024103 -0.0036514 0.0023442 -0.0010253 0.0000587 -0.0000043 + 7 8 9 10 + 1 0.0000479 -0.0000100 0.0000146 -0.0000834 + 2 0.0000380 -0.0000057 -0.0000168 0.0000022 + 3 -0.0000190 0.0000096 -0.0000693 -0.0000535 + Max gradient component = 4.636E-03 + RMS gradient = 1.635E-03 + Gradient time: CPU 5.92 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2238610677 -0.2953073462 -0.0983161172 + 2 C -0.0719195651 0.4938263527 -0.2864861430 + 3 N -1.2503641934 -0.0700930192 0.3672210141 + 4 H 1.2934817379 -0.6691908422 0.9238739658 + 5 H 2.1067512456 0.3020628066 -0.3238650260 + 6 H 1.2372318113 -1.1720408898 -0.7475148842 + 7 H -0.2918842406 0.6033414231 -1.3489521224 + 8 H 0.0564826996 1.5042017059 0.1030982893 + 9 H -1.4072908668 -1.0179790717 0.0450887441 + 10 H -1.0923528432 -0.1304235865 1.3662100200 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151514564 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -40.000 -40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015782 0.034296 0.062917 0.072393 0.079354 0.081491 + 0.114354 0.142270 0.158847 0.159999 0.160142 0.161843 + 0.194171 0.221299 0.300268 0.344771 0.346949 0.347451 + 0.348115 0.357013 0.370269 0.454334 0.457881 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002212 + + Maximum Tolerance Cnvgd? + Gradient 0.000044 0.000300 YES + Displacement 0.001355 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528786 + N ( 3) 2.527694 1.460846 + H ( 4) 1.090646 2.163770 2.672065 + H ( 5) 1.089596 2.187413 3.447655 1.778087 + H ( 6) 1.091008 2.168303 2.940248 1.746300 1.763101 + H ( 7) 2.160820 1.090510 2.077847 3.049338 2.625838 2.419071 + H ( 8) 2.154431 1.090468 2.063011 2.632010 2.414754 3.046307 + H ( 9) 2.732358 2.044190 1.013352 2.861484 3.771887 2.765042 + H ( 10) 2.745336 2.040190 1.013206 2.485586 3.643853 3.313573 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743949 + H ( 9) 2.411672 2.916744 + H ( 10) 2.924255 2.363742 1.622437 + + Final energy is -135.151514563844 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2238610677 -0.2953073462 -0.0983161172 + 2 C -0.0719195651 0.4938263527 -0.2864861430 + 3 N -1.2503641934 -0.0700930192 0.3672210141 + 4 H 1.2934817379 -0.6691908422 0.9238739658 + 5 H 2.1067512456 0.3020628066 -0.3238650260 + 6 H 1.2372318113 -1.1720408898 -0.7475148842 + 7 H -0.2918842406 0.6033414231 -1.3489521224 + 8 H 0.0564826996 1.5042017059 0.1030982893 + 9 H -1.4072908668 -1.0179790717 0.0450887441 + 10 H -1.0923528432 -0.1304235865 1.3662100200 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090468 +H 1 1.090510 2 106.187251 +N 1 1.460846 2 107.024868 3 115.384307 0 +H 4 1.013206 1 109.778670 2 62.568124 0 +H 4 1.013352 1 110.105911 2 179.352178 0 +C 1 1.528786 2 109.541745 3 -118.797600 0 +H 7 1.089596 1 112.229498 2 41.238845 0 +H 7 1.090646 1 110.268294 2 -80.848769 0 +H 7 1.091008 1 110.606697 2 161.804826 0 +$end + +PES scan, value: -40.0000 energy: -135.1515145638 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528786 + N ( 3) 2.527694 1.460846 + H ( 4) 1.090646 2.163770 2.672065 + H ( 5) 1.089596 2.187413 3.447655 1.778087 + H ( 6) 1.091008 2.168303 2.940248 1.746300 1.763101 + H ( 7) 2.160820 1.090510 2.077847 3.049338 2.625838 2.419071 + H ( 8) 2.154431 1.090468 2.063011 2.632010 2.414754 3.046307 + H ( 9) 2.732358 2.044190 1.013352 2.861484 3.771887 2.765042 + H ( 10) 2.745336 2.040190 1.013206 2.485586 3.643853 3.313573 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743949 + H ( 9) 2.411672 2.916744 + H ( 10) 2.924255 2.363742 1.622437 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000006 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0780611179 3.48E-02 + 2 -134.9351392324 1.34E-02 + 3 -135.0997767332 3.98E-03 + 4 -135.1216589220 2.87E-03 + 5 -135.1511943812 2.89E-04 + 6 -135.1514994694 5.83E-05 + 7 -135.1515141896 8.40E-06 + 8 -135.1515145235 3.09E-06 + 9 -135.1515145606 8.71E-07 + 10 -135.1515145645 1.07E-07 + 11 -135.1515145646 2.61E-08 + 12 -135.1515145645 5.33E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 24.26 s + SCF energy in the final basis set = -135.1515145645 + Total energy in the final basis set = -135.1515145645 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.477 -0.473 -0.423 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.164 0.177 0.218 + 0.259 0.292 0.309 0.348 0.365 0.373 0.417 0.449 + 0.468 0.485 0.505 0.513 0.524 0.534 0.547 0.586 + 0.599 0.614 0.629 0.668 0.762 0.786 0.828 0.874 + 0.881 0.933 0.979 1.011 1.020 1.045 1.096 1.100 + 1.123 1.150 1.191 1.207 1.229 1.238 1.252 1.294 + 1.312 1.327 1.345 1.366 1.408 1.424 1.458 1.491 + 1.564 1.569 1.603 1.625 1.687 1.749 1.850 1.868 + 2.226 2.257 2.322 2.345 2.406 2.437 2.489 2.547 + 2.605 2.658 2.671 2.677 2.794 2.818 2.841 2.858 + 2.887 2.913 2.945 2.976 2.995 3.013 3.054 3.074 + 3.099 3.123 3.145 3.205 3.227 3.263 3.266 3.311 + 3.329 3.335 3.356 3.406 3.426 3.438 3.469 3.495 + 3.498 3.536 3.544 3.608 3.646 3.659 3.681 3.723 + 3.742 3.784 3.806 3.818 3.855 3.886 3.895 3.927 + 3.945 3.964 4.004 4.040 4.065 4.071 4.104 4.119 + 4.165 4.178 4.198 4.248 4.265 4.312 4.322 4.353 + 4.384 4.457 4.476 4.685 4.704 4.744 4.765 4.813 + 4.854 4.871 4.892 4.923 4.959 5.034 5.117 5.122 + 5.164 5.218 5.268 5.304 5.328 5.362 5.373 5.441 + 5.513 5.548 5.670 5.747 5.764 5.807 5.813 5.874 + 6.037 6.067 6.135 6.725 12.023 12.758 13.408 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.477 -0.473 -0.423 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.164 0.177 0.218 + 0.259 0.292 0.309 0.348 0.365 0.373 0.417 0.449 + 0.468 0.485 0.505 0.513 0.524 0.534 0.547 0.586 + 0.599 0.614 0.629 0.668 0.762 0.786 0.828 0.874 + 0.881 0.933 0.979 1.011 1.020 1.045 1.096 1.100 + 1.123 1.150 1.191 1.207 1.229 1.238 1.252 1.294 + 1.312 1.327 1.345 1.366 1.408 1.424 1.458 1.491 + 1.564 1.569 1.603 1.625 1.687 1.749 1.850 1.868 + 2.226 2.257 2.322 2.345 2.406 2.437 2.489 2.547 + 2.605 2.658 2.671 2.677 2.794 2.818 2.841 2.858 + 2.887 2.913 2.945 2.976 2.995 3.013 3.054 3.074 + 3.099 3.123 3.145 3.205 3.227 3.263 3.266 3.311 + 3.329 3.335 3.356 3.406 3.426 3.438 3.469 3.495 + 3.498 3.536 3.544 3.608 3.646 3.659 3.681 3.723 + 3.742 3.784 3.806 3.818 3.855 3.886 3.895 3.927 + 3.945 3.964 4.004 4.040 4.065 4.071 4.104 4.119 + 4.165 4.178 4.198 4.248 4.265 4.312 4.322 4.353 + 4.384 4.457 4.476 4.685 4.704 4.744 4.765 4.813 + 4.854 4.871 4.892 4.923 4.959 5.034 5.117 5.122 + 5.164 5.218 5.268 5.304 5.328 5.362 5.373 5.441 + 5.513 5.548 5.670 5.747 5.764 5.807 5.813 5.874 + 6.037 6.067 6.135 6.725 12.023 12.758 13.408 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320805 0.000000 + 2 C -0.128967 0.000000 + 3 N -0.423402 0.000000 + 4 H 0.096870 0.000000 + 5 H 0.099985 0.000000 + 6 H 0.101609 0.000000 + 7 H 0.117264 0.000000 + 8 H 0.113704 0.000000 + 9 H 0.170451 0.000000 + 10 H 0.173291 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0072 Y -0.7428 Z 0.2640 + Tot 1.2790 + Quadrupole Moments (Debye-Ang) + XX -24.3997 XY 2.1639 YY -20.1162 + XZ -0.1915 YZ 0.0058 ZZ -19.2192 + Octopole Moments (Debye-Ang^2) + XXX 4.2304 XXY -2.9111 XYY -2.0661 + YYY -1.3623 XXZ -0.5294 XYZ 0.1689 + YYZ -0.1301 XZZ -2.7477 YZZ -0.6139 + ZZZ 2.7349 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.1915 XXXY 14.5595 XXYY -37.0311 + XYYY 8.8278 YYYY -55.6904 XXXZ 13.0004 + XXYZ 0.3382 XYYZ 4.0409 YYYZ 5.4014 + XXZZ -36.4611 XYZZ 1.9704 YYZZ -18.0129 + XZZZ 10.3524 YZZZ 3.1092 ZZZZ -45.5117 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0024625 -0.0012521 0.0005915 -0.0018460 0.0000201 0.0000549 + 2 0.0046362 -0.0029836 0.0015113 -0.0032257 0.0000057 0.0000384 + 3 0.0024103 -0.0036514 0.0023442 -0.0010253 0.0000587 -0.0000043 + 7 8 9 10 + 1 0.0000479 -0.0000100 0.0000146 -0.0000834 + 2 0.0000380 -0.0000057 -0.0000168 0.0000022 + 3 -0.0000190 0.0000096 -0.0000693 -0.0000535 + Max gradient component = 4.636E-03 + RMS gradient = 1.635E-03 + Gradient time: CPU 5.99 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2238610677 -0.2953073462 -0.0983161172 + 2 C -0.0719195651 0.4938263527 -0.2864861430 + 3 N -1.2503641934 -0.0700930192 0.3672210141 + 4 H 1.2934817379 -0.6691908422 0.9238739658 + 5 H 2.1067512456 0.3020628066 -0.3238650260 + 6 H 1.2372318113 -1.1720408898 -0.7475148842 + 7 H -0.2918842406 0.6033414231 -1.3489521224 + 8 H 0.0564826996 1.5042017059 0.1030982893 + 9 H -1.4072908668 -1.0179790717 0.0450887441 + 10 H -1.0923528432 -0.1304235865 1.3662100200 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151514564 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -40.000 -30.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.054101 0.071984 0.075937 0.081282 + 0.082476 0.114452 0.136018 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220105 0.295358 0.346964 0.347381 + 0.347538 0.347586 0.348594 0.368587 0.454158 0.454399 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01697960 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01315419 + Step Taken. Stepsize is 0.171914 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171911 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.279122 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2308215892 -0.2765271939 -0.0944258611 + 2 C -0.0789250054 0.4806686388 -0.3145856619 + 3 N -1.2417535489 -0.0644776952 0.3816045011 + 4 H 1.2378301188 -0.7392899586 0.8931676231 + 5 H 2.1242349116 0.3170729218 -0.2858570679 + 6 H 1.2525678630 -1.1399118146 -0.7610486216 + 7 H -0.2705847145 0.6024775781 -1.3811676417 + 8 H 0.0161639939 1.4866502274 0.0954229486 + 9 H -1.4059698175 -1.0207740390 0.0893468509 + 10 H -1.0603885370 -0.0974911318 1.3779006710 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9928106818 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528807 + N ( 3) 2.526895 1.460834 + H ( 4) 1.090660 2.163518 2.620192 + H ( 5) 1.089584 2.209412 3.452675 1.814308 + H ( 6) 1.091005 2.144407 2.946838 1.702101 1.763070 + H ( 7) 2.163926 1.090490 2.120227 3.041095 2.648834 2.395926 + H ( 8) 2.149472 1.090481 2.017487 2.661517 2.440748 3.026725 + H ( 9) 2.745969 2.044148 1.013353 2.777596 3.793805 2.793777 + H ( 10) 2.729367 2.040110 1.013207 2.434888 3.616874 3.318360 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744794 + H ( 9) 2.467075 2.882651 + H ( 10) 2.954015 2.305042 1.622421 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000010 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17775 function pairs ( 22254 Cartesian) + Smallest overlap matrix eigenvalue = 8.09E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0797910534 3.48E-02 + 2 -134.9322104310 1.34E-02 + 3 -135.0969511498 3.99E-03 + 4 -135.1189405328 2.87E-03 + 5 -135.1484678701 2.91E-04 + 6 -135.1487757654 5.85E-05 + 7 -135.1487906109 8.47E-06 + 8 -135.1487909523 3.13E-06 + 9 -135.1487909905 8.81E-07 + 10 -135.1487909945 1.15E-07 + 11 -135.1487909946 3.05E-08 + 12 -135.1487909945 7.27E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.38 s wall 25.34 s + SCF energy in the final basis set = -135.1487909945 + Total energy in the final basis set = -135.1487909945 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.822 -0.695 -0.570 -0.509 + -0.476 -0.473 -0.426 -0.393 -0.305 + -- Virtual -- + 0.066 0.105 0.113 0.118 0.143 0.161 0.178 0.221 + 0.259 0.292 0.311 0.349 0.366 0.376 0.417 0.449 + 0.469 0.486 0.507 0.514 0.520 0.534 0.544 0.586 + 0.601 0.610 0.626 0.668 0.761 0.786 0.834 0.881 + 0.889 0.928 0.980 1.008 1.022 1.044 1.093 1.102 + 1.117 1.145 1.187 1.207 1.237 1.243 1.259 1.282 + 1.304 1.330 1.351 1.374 1.402 1.423 1.457 1.484 + 1.559 1.571 1.609 1.627 1.687 1.747 1.848 1.873 + 2.217 2.265 2.315 2.350 2.407 2.442 2.495 2.552 + 2.611 2.650 2.667 2.687 2.795 2.816 2.836 2.863 + 2.892 2.902 2.947 2.974 2.993 3.024 3.070 3.071 + 3.101 3.117 3.140 3.209 3.227 3.256 3.268 3.297 + 3.331 3.345 3.368 3.413 3.417 3.441 3.463 3.479 + 3.497 3.540 3.549 3.595 3.646 3.658 3.678 3.715 + 3.745 3.774 3.815 3.826 3.853 3.875 3.896 3.918 + 3.960 3.980 4.013 4.037 4.061 4.069 4.102 4.126 + 4.171 4.185 4.209 4.241 4.263 4.305 4.338 4.346 + 4.389 4.457 4.489 4.675 4.696 4.721 4.782 4.803 + 4.851 4.863 4.896 4.920 4.975 5.043 5.119 5.136 + 5.166 5.214 5.266 5.303 5.328 5.373 5.392 5.461 + 5.509 5.548 5.672 5.735 5.760 5.804 5.835 5.873 + 6.031 6.070 6.143 6.727 12.011 12.750 13.401 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.822 -0.695 -0.570 -0.509 + -0.476 -0.473 -0.426 -0.393 -0.305 + -- Virtual -- + 0.066 0.105 0.113 0.118 0.143 0.161 0.178 0.221 + 0.259 0.292 0.311 0.349 0.366 0.376 0.417 0.449 + 0.469 0.486 0.507 0.514 0.520 0.534 0.544 0.586 + 0.601 0.610 0.626 0.668 0.761 0.786 0.834 0.881 + 0.889 0.928 0.980 1.008 1.022 1.044 1.093 1.102 + 1.117 1.145 1.187 1.207 1.237 1.243 1.259 1.282 + 1.304 1.330 1.351 1.374 1.402 1.423 1.457 1.484 + 1.559 1.571 1.609 1.627 1.687 1.747 1.848 1.873 + 2.217 2.265 2.315 2.350 2.407 2.442 2.495 2.552 + 2.611 2.650 2.667 2.687 2.795 2.816 2.836 2.863 + 2.892 2.902 2.947 2.974 2.993 3.024 3.070 3.071 + 3.101 3.117 3.140 3.209 3.227 3.256 3.268 3.297 + 3.331 3.345 3.368 3.413 3.417 3.441 3.463 3.479 + 3.497 3.540 3.549 3.595 3.646 3.658 3.678 3.715 + 3.745 3.774 3.815 3.826 3.853 3.875 3.896 3.918 + 3.960 3.980 4.013 4.037 4.061 4.069 4.102 4.126 + 4.171 4.185 4.209 4.241 4.263 4.305 4.338 4.346 + 4.389 4.457 4.489 4.675 4.696 4.721 4.782 4.803 + 4.851 4.863 4.896 4.920 4.975 5.043 5.119 5.136 + 5.166 5.214 5.266 5.303 5.328 5.373 5.392 5.461 + 5.509 5.548 5.672 5.735 5.760 5.804 5.835 5.873 + 6.031 6.070 6.143 6.727 12.011 12.750 13.401 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323396 0.000000 + 2 C -0.124743 0.000000 + 3 N -0.425181 0.000000 + 4 H 0.096146 0.000000 + 5 H 0.103116 0.000000 + 6 H 0.099435 0.000000 + 7 H 0.118952 0.000000 + 8 H 0.110685 0.000000 + 9 H 0.168749 0.000000 + 10 H 0.176237 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0023 Y -0.7490 Z 0.2632 + Tot 1.2786 + Quadrupole Moments (Debye-Ang) + XX -24.4173 XY 2.1291 YY -20.1408 + XZ -0.2537 YZ -0.1052 ZZ -19.1988 + Octopole Moments (Debye-Ang^2) + XXX 4.2803 XXY -2.7892 XYY -2.1153 + YYY -1.6884 XXZ -0.6251 XYZ 0.0923 + YYZ 0.0941 XZZ -2.8662 YZZ -0.5074 + ZZZ 2.7546 + Hexadecapole Moments (Debye-Ang^3) + XXXX -187.7364 XXXY 14.7884 XXYY -36.7927 + XYYY 8.7062 YYYY -55.2168 XXXZ 13.2507 + XXYZ 0.3047 XYYZ 4.2233 YYYZ 5.4443 + XXZZ -36.9660 XYZZ 1.9677 YYZZ -17.9937 + XZZZ 10.4878 YZZZ 3.3469 ZZZZ -46.3239 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0071077 -0.0045435 0.0026460 -0.0046703 0.0011505 -0.0023925 + 2 0.0151141 -0.0127540 0.0064671 -0.0088825 -0.0001637 -0.0002412 + 3 0.0069341 -0.0150892 0.0090476 -0.0038128 -0.0030154 0.0035615 + 7 8 9 10 + 1 0.0040967 -0.0035090 0.0008467 -0.0007322 + 2 0.0026417 -0.0024062 0.0007753 -0.0005505 + 3 -0.0013139 0.0036054 -0.0005144 0.0005972 + Max gradient component = 1.511E-02 + RMS gradient = 5.978E-03 + Gradient time: CPU 6.02 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2308215892 -0.2765271939 -0.0944258611 + 2 C -0.0789250054 0.4806686388 -0.3145856619 + 3 N -1.2417535489 -0.0644776952 0.3816045011 + 4 H 1.2378301188 -0.7392899586 0.8931676231 + 5 H 2.1242349116 0.3170729218 -0.2858570679 + 6 H 1.2525678630 -1.1399118146 -0.7610486216 + 7 H -0.2705847145 0.6024775781 -1.3811676417 + 8 H 0.0161639939 1.4866502274 0.0954229486 + 9 H -1.4059698175 -1.0207740390 0.0893468509 + 10 H -1.0603885370 -0.0974911318 1.3779006710 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148790995 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -30.150 -30.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.953245 0.045006 0.064333 0.071986 0.076099 0.081392 + 0.082710 0.114463 0.145055 0.160000 0.165227 0.220106 + 0.295990 0.347289 0.347393 0.347555 0.348165 0.350708 + 0.368639 0.454272 0.454563 1.052159 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00007162 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00076886 + Step Taken. Stepsize is 0.090439 + + Maximum Tolerance Cnvgd? + Gradient 0.009684 0.000300 NO + Displacement 0.065328 0.001200 NO + Energy change 0.002724 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079642 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2310638285 -0.2792411412 -0.0933001447 + 2 C -0.0791857098 0.4810650734 -0.3124189234 + 3 N -1.2444547858 -0.0642259373 0.3803433213 + 4 H 1.2377885098 -0.7484124627 0.8909083513 + 5 H 2.1202725782 0.3223644789 -0.2696177598 + 6 H 1.2689291117 -1.1350968580 -0.7726451565 + 7 H -0.2883926696 0.5946834515 -1.3755657027 + 8 H 0.0315803656 1.4923480492 0.0840422144 + 9 H -1.4150827997 -1.0216156144 0.0931361733 + 10 H -1.0585215755 -0.0934715067 1.3754753673 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9327862340 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.530631 + N ( 3) 2.529577 1.461203 + H ( 4) 1.090336 2.166572 2.624942 + H ( 5) 1.087984 2.205592 3.448665 1.808912 + H ( 6) 1.093358 2.154345 2.965341 1.708188 1.761254 + H ( 7) 2.171796 1.089476 2.105097 3.044674 2.664385 2.404351 + H ( 8) 2.146797 1.091853 2.034449 2.669640 2.420036 3.027939 + H ( 9) 2.754627 2.051133 1.014000 2.783668 3.799554 2.822477 + H ( 10) 2.726539 2.034251 1.012776 2.436553 3.603329 3.334131 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743169 + H ( 9) 2.457425 2.900505 + H ( 10) 2.938517 2.317530 1.622646 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000010 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17775 function pairs ( 22254 Cartesian) + Smallest overlap matrix eigenvalue = 8.13E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0757732199 3.48E-02 + 2 -134.9327006953 1.34E-02 + 3 -135.0975665481 3.98E-03 + 4 -135.1195132336 2.87E-03 + 5 -135.1490018740 2.90E-04 + 6 -135.1493087965 5.84E-05 + 7 -135.1493235957 8.45E-06 + 8 -135.1493239352 3.12E-06 + 9 -135.1493239731 8.79E-07 + 10 -135.1493239770 1.13E-07 + 11 -135.1493239771 2.93E-08 + 12 -135.1493239771 6.92E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.26 s wall 26.58 s + SCF energy in the final basis set = -135.1493239771 + Total energy in the final basis set = -135.1493239771 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.822 -0.695 -0.569 -0.508 + -0.475 -0.474 -0.426 -0.393 -0.305 + -- Virtual -- + 0.066 0.105 0.112 0.118 0.143 0.161 0.179 0.221 + 0.259 0.292 0.313 0.347 0.365 0.377 0.416 0.449 + 0.469 0.486 0.507 0.513 0.520 0.533 0.543 0.586 + 0.601 0.608 0.625 0.667 0.763 0.785 0.836 0.882 + 0.890 0.925 0.980 1.009 1.020 1.043 1.094 1.102 + 1.116 1.143 1.186 1.209 1.238 1.243 1.260 1.280 + 1.304 1.331 1.349 1.371 1.402 1.421 1.457 1.487 + 1.558 1.571 1.607 1.626 1.687 1.748 1.846 1.872 + 2.214 2.262 2.313 2.354 2.403 2.442 2.495 2.549 + 2.608 2.653 2.667 2.682 2.795 2.818 2.838 2.865 + 2.888 2.905 2.946 2.973 2.994 3.026 3.062 3.068 + 3.098 3.117 3.142 3.206 3.227 3.258 3.270 3.300 + 3.334 3.345 3.362 3.412 3.417 3.441 3.465 3.482 + 3.498 3.540 3.548 3.592 3.644 3.656 3.677 3.713 + 3.744 3.772 3.810 3.827 3.856 3.876 3.895 3.919 + 3.958 3.977 4.014 4.039 4.061 4.071 4.102 4.125 + 4.166 4.179 4.207 4.241 4.264 4.304 4.335 4.348 + 4.388 4.456 4.484 4.674 4.701 4.726 4.777 4.805 + 4.850 4.864 4.896 4.922 4.968 5.040 5.118 5.129 + 5.154 5.212 5.264 5.306 5.327 5.370 5.390 5.451 + 5.507 5.546 5.671 5.741 5.760 5.799 5.831 5.872 + 6.033 6.068 6.138 6.727 11.969 12.741 13.387 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.822 -0.695 -0.569 -0.508 + -0.475 -0.474 -0.426 -0.393 -0.305 + -- Virtual -- + 0.066 0.105 0.112 0.118 0.143 0.161 0.179 0.221 + 0.259 0.292 0.313 0.347 0.365 0.377 0.416 0.449 + 0.469 0.486 0.507 0.513 0.520 0.533 0.543 0.586 + 0.601 0.608 0.625 0.667 0.763 0.785 0.836 0.882 + 0.890 0.925 0.980 1.009 1.020 1.043 1.094 1.102 + 1.116 1.143 1.186 1.209 1.238 1.243 1.260 1.280 + 1.304 1.331 1.349 1.371 1.402 1.421 1.457 1.487 + 1.558 1.571 1.607 1.626 1.687 1.748 1.846 1.872 + 2.214 2.262 2.313 2.354 2.403 2.442 2.495 2.549 + 2.608 2.653 2.667 2.682 2.795 2.818 2.838 2.865 + 2.888 2.905 2.946 2.973 2.994 3.026 3.062 3.068 + 3.098 3.117 3.142 3.206 3.227 3.258 3.270 3.300 + 3.334 3.345 3.362 3.412 3.417 3.441 3.465 3.482 + 3.498 3.540 3.548 3.592 3.644 3.656 3.677 3.713 + 3.744 3.772 3.810 3.827 3.856 3.876 3.895 3.919 + 3.958 3.977 4.014 4.039 4.061 4.071 4.102 4.125 + 4.166 4.179 4.207 4.241 4.264 4.304 4.335 4.348 + 4.388 4.456 4.484 4.674 4.701 4.726 4.777 4.805 + 4.850 4.864 4.896 4.922 4.968 5.040 5.118 5.129 + 5.154 5.212 5.264 5.306 5.327 5.370 5.390 5.451 + 5.507 5.546 5.671 5.741 5.760 5.799 5.831 5.872 + 6.033 6.068 6.138 6.727 11.969 12.741 13.387 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323168 0.000000 + 2 C -0.125061 0.000000 + 3 N -0.425191 0.000000 + 4 H 0.096430 0.000000 + 5 H 0.102758 0.000000 + 6 H 0.099430 0.000000 + 7 H 0.119064 0.000000 + 8 H 0.110739 0.000000 + 9 H 0.170016 0.000000 + 10 H 0.174982 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0025 Y -0.7489 Z 0.2635 + Tot 1.2788 + Quadrupole Moments (Debye-Ang) + XX -24.3956 XY 2.1581 YY -20.1167 + XZ -0.2108 YZ -0.0995 ZZ -19.2346 + Octopole Moments (Debye-Ang^2) + XXX 4.2479 XXY -2.8627 XYY -2.0784 + YYY -1.6266 XXZ -0.6409 XYZ 0.1306 + YYZ 0.0795 XZZ -2.8373 YZZ -0.5302 + ZZZ 2.7076 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.2908 XXXY 14.9343 XXYY -36.7819 + XYYY 8.8628 YYYY -55.2406 XXXZ 13.3011 + XXYZ 0.3250 XYYZ 4.1885 YYYZ 5.3709 + XXZZ -37.0434 XYZZ 1.9207 YYZZ -17.9987 + XZZZ 10.5080 YZZZ 3.3900 ZZZZ -46.3091 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0072774 -0.0039449 0.0016536 -0.0040007 0.0001819 -0.0017218 + 2 0.0152643 -0.0103801 0.0043221 -0.0083325 -0.0007006 -0.0013899 + 3 0.0085238 -0.0127694 0.0063946 -0.0037522 -0.0027657 0.0022313 + 7 8 9 10 + 1 0.0020442 -0.0013949 -0.0002285 0.0001336 + 2 0.0022701 -0.0009138 -0.0001214 -0.0000183 + 3 -0.0003308 0.0026496 -0.0000096 -0.0001717 + Max gradient component = 1.526E-02 + RMS gradient = 5.305E-03 + Gradient time: CPU 6.04 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2310638285 -0.2792411412 -0.0933001447 + 2 C -0.0791857098 0.4810650734 -0.3124189234 + 3 N -1.2444547858 -0.0642259373 0.3803433213 + 4 H 1.2377885098 -0.7484124627 0.8909083513 + 5 H 2.1202725782 0.3223644789 -0.2696177598 + 6 H 1.2689291117 -1.1350968580 -0.7726451565 + 7 H -0.2883926696 0.5946834515 -1.3755657027 + 8 H 0.0315803656 1.4923480492 0.0840422144 + 9 H -1.4150827997 -1.0216156144 0.0931361733 + 10 H -1.0585215755 -0.0934715067 1.3754753673 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149323977 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -30.000 -30.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.020741 0.045008 0.071989 0.076003 0.081440 0.082660 + 0.114431 0.142798 0.159529 0.160000 0.200987 0.221707 + 0.297456 0.347254 0.347351 0.347528 0.348286 0.362373 + 0.372062 0.454315 0.459363 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00114951 + Step Taken. Stepsize is 0.227994 + + Maximum Tolerance Cnvgd? + Gradient 0.003673 0.000300 NO + Displacement 0.167689 0.001200 NO + Energy change -0.000533 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.183361 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2288203957 -0.2915076725 -0.0982507754 + 2 C -0.0786176547 0.4804941536 -0.3053596009 + 3 N -1.2482241080 -0.0577620882 0.3846349874 + 4 H 1.2331822903 -0.7678003058 0.8817849307 + 5 H 2.1092733266 0.3324246227 -0.2277708594 + 6 H 1.3061171933 -1.1197297991 -0.8106319388 + 7 H -0.3177558719 0.5683527004 -1.3637430149 + 8 H 0.0573178050 1.5019342494 0.0569004757 + 9 H -1.4159041165 -1.0164352560 0.1011335374 + 10 H -1.0702124067 -0.0815730716 1.3816599987 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8721790321 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532408 + N ( 3) 2.534475 1.460750 + H ( 4) 1.089653 2.165264 2.628439 + H ( 5) 1.086860 2.194268 3.435124 1.791409 + H ( 6) 1.095177 2.175663 3.013486 1.730159 1.758846 + H ( 7) 2.175484 1.088615 2.077165 3.038603 2.690087 2.406765 + H ( 8) 2.147772 1.092269 2.060219 2.686035 2.378931 3.030715 + H ( 9) 2.749517 2.048016 1.013678 2.772886 3.788730 2.872523 + H ( 10) 2.742218 2.035980 1.013072 2.454875 3.587589 3.395711 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740828 + H ( 9) 2.421435 2.917966 + H ( 10) 2.919903 2.352405 1.622719 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000010 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.13E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0735984454 3.47E-02 + 2 -134.9336997437 1.34E-02 + 3 -135.0984622490 3.98E-03 + 4 -135.1203137176 2.87E-03 + 5 -135.1497171631 2.89E-04 + 6 -135.1500213594 5.82E-05 + 7 -135.1500360631 8.43E-06 + 8 -135.1500363998 3.12E-06 + 9 -135.1500364375 8.72E-07 + 10 -135.1500364415 1.08E-07 + 11 -135.1500364415 2.66E-08 + 12 -135.1500364415 5.70E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 26.14 s + SCF energy in the final basis set = -135.1500364415 + Total energy in the final basis set = -135.1500364415 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.822 -0.695 -0.569 -0.507 + -0.476 -0.473 -0.424 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.142 0.161 0.181 0.222 + 0.259 0.294 0.316 0.341 0.365 0.378 0.416 0.450 + 0.468 0.486 0.507 0.513 0.521 0.533 0.541 0.586 + 0.600 0.608 0.623 0.662 0.767 0.784 0.841 0.887 + 0.895 0.922 0.983 1.009 1.018 1.041 1.095 1.100 + 1.114 1.143 1.181 1.213 1.241 1.246 1.261 1.276 + 1.307 1.331 1.344 1.368 1.395 1.418 1.456 1.495 + 1.559 1.569 1.602 1.625 1.687 1.745 1.839 1.862 + 2.212 2.254 2.314 2.359 2.397 2.448 2.495 2.544 + 2.603 2.654 2.668 2.677 2.796 2.828 2.844 2.863 + 2.877 2.916 2.948 2.973 3.000 3.025 3.042 3.064 + 3.094 3.119 3.148 3.200 3.231 3.257 3.277 3.310 + 3.333 3.346 3.355 3.405 3.422 3.437 3.468 3.491 + 3.500 3.542 3.545 3.588 3.647 3.655 3.675 3.714 + 3.736 3.771 3.802 3.829 3.860 3.882 3.894 3.927 + 3.951 3.972 4.012 4.040 4.063 4.070 4.109 4.122 + 4.156 4.167 4.204 4.241 4.272 4.303 4.328 4.348 + 4.392 4.450 4.476 4.671 4.707 4.735 4.768 4.815 + 4.847 4.885 4.903 4.926 4.955 5.039 5.108 5.124 + 5.134 5.206 5.267 5.309 5.333 5.369 5.383 5.431 + 5.506 5.546 5.669 5.741 5.763 5.803 5.818 5.869 + 6.038 6.068 6.131 6.726 11.891 12.731 13.402 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.822 -0.695 -0.569 -0.507 + -0.476 -0.473 -0.424 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.142 0.161 0.181 0.222 + 0.259 0.294 0.316 0.341 0.365 0.378 0.416 0.450 + 0.468 0.486 0.507 0.513 0.521 0.533 0.541 0.586 + 0.600 0.608 0.623 0.662 0.767 0.784 0.841 0.887 + 0.895 0.922 0.983 1.009 1.018 1.041 1.095 1.100 + 1.114 1.143 1.181 1.213 1.241 1.246 1.261 1.276 + 1.307 1.331 1.344 1.368 1.395 1.418 1.456 1.495 + 1.559 1.569 1.602 1.625 1.687 1.745 1.839 1.862 + 2.212 2.254 2.314 2.359 2.397 2.448 2.495 2.544 + 2.603 2.654 2.668 2.677 2.796 2.828 2.844 2.863 + 2.877 2.916 2.948 2.973 3.000 3.025 3.042 3.064 + 3.094 3.119 3.148 3.200 3.231 3.257 3.277 3.310 + 3.333 3.346 3.355 3.405 3.422 3.437 3.468 3.491 + 3.500 3.542 3.545 3.588 3.647 3.655 3.675 3.714 + 3.736 3.771 3.802 3.829 3.860 3.882 3.894 3.927 + 3.951 3.972 4.012 4.040 4.063 4.070 4.109 4.122 + 4.156 4.167 4.204 4.241 4.272 4.303 4.328 4.348 + 4.392 4.450 4.476 4.671 4.707 4.735 4.768 4.815 + 4.847 4.885 4.903 4.926 4.955 5.039 5.108 5.124 + 5.134 5.206 5.267 5.309 5.333 5.369 5.383 5.431 + 5.506 5.546 5.669 5.741 5.763 5.803 5.818 5.869 + 6.038 6.068 6.131 6.726 11.891 12.731 13.402 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322906 0.000000 + 2 C -0.125362 0.000000 + 3 N -0.424956 0.000000 + 4 H 0.096474 0.000000 + 5 H 0.100913 0.000000 + 6 H 0.101346 0.000000 + 7 H 0.118174 0.000000 + 8 H 0.111620 0.000000 + 9 H 0.171262 0.000000 + 10 H 0.173436 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0054 Y -0.7435 Z 0.2734 + Tot 1.2800 + Quadrupole Moments (Debye-Ang) + XX -24.3847 XY 2.1787 YY -20.0973 + XZ -0.1858 YZ -0.0419 ZZ -19.2478 + Octopole Moments (Debye-Ang^2) + XXX 4.2268 XXY -2.9187 XYY -1.9693 + YYY -1.4176 XXZ -0.5816 XYZ 0.2331 + YYZ 0.0223 XZZ -2.8202 YZZ -0.5955 + ZZZ 2.6640 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.2639 XXXY 15.2689 XXYY -36.8056 + XYYY 9.3606 YYYY -55.1897 XXXZ 13.7071 + XXYZ 0.4218 XYYZ 4.1986 YYYZ 5.1176 + XXZZ -36.9955 XYZZ 1.9047 YYZZ -18.0426 + XZZZ 10.6698 YZZZ 3.4171 ZZZZ -46.3777 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0051788 -0.0023998 0.0005416 -0.0028217 -0.0008683 -0.0000882 + 2 0.0111286 -0.0059926 0.0016500 -0.0054677 -0.0008436 -0.0021528 + 3 0.0077277 -0.0066928 0.0022535 -0.0028450 -0.0016816 -0.0001867 + 7 8 9 10 + 1 -0.0006214 0.0010270 -0.0003040 0.0003560 + 2 0.0009255 0.0005822 -0.0001270 0.0002975 + 3 0.0009443 0.0005029 0.0001867 -0.0002090 + Max gradient component = 1.113E-02 + RMS gradient = 3.484E-03 + Gradient time: CPU 6.02 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2288203957 -0.2915076725 -0.0982507754 + 2 C -0.0786176547 0.4804941536 -0.3053596009 + 3 N -1.2482241080 -0.0577620882 0.3846349874 + 4 H 1.2331822903 -0.7678003058 0.8817849307 + 5 H 2.1092733266 0.3324246227 -0.2277708594 + 6 H 1.3061171933 -1.1197297991 -0.8106319388 + 7 H -0.3177558719 0.5683527004 -1.3637430149 + 8 H 0.0573178050 1.5019342494 0.0569004757 + 9 H -1.4159041165 -1.0164352560 0.1011335374 + 10 H -1.0702124067 -0.0815730716 1.3816599987 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150036441 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -30.000 -30.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014818 0.045014 0.071990 0.075839 0.081500 0.082755 + 0.114458 0.149119 0.159912 0.160000 0.161140 0.206689 + 0.221741 0.297624 0.347335 0.347435 0.347678 0.348305 + 0.367900 0.378535 0.454315 0.459654 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00022108 + Step Taken. Stepsize is 0.105089 + + Maximum Tolerance Cnvgd? + Gradient 0.001997 0.000300 NO + Displacement 0.073985 0.001200 NO + Energy change -0.000712 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.083896 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2267326113 -0.2985422031 -0.1030341522 + 2 C -0.0782857673 0.4802188947 -0.3035320793 + 3 N -1.2487176573 -0.0541281585 0.3885922148 + 4 H 1.2306395461 -0.7771183423 0.8760621906 + 5 H 2.1054987068 0.3347417530 -0.2048335153 + 6 H 1.3190533211 -1.1085139793 -0.8310560054 + 7 H -0.3212674947 0.5552288809 -1.3629304208 + 8 H 0.0597482283 1.5047029445 0.0459778792 + 9 H -1.4148118908 -1.0141186173 0.1086354709 + 10 H -1.0745927503 -0.0740736397 1.3864761579 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8540130380 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532887 + N ( 3) 2.535604 1.460984 + H ( 4) 1.089807 2.164630 2.628223 + H ( 5) 1.087953 2.190849 3.428431 1.780434 + H ( 6) 1.092974 2.180576 3.031950 1.741233 1.758874 + H ( 7) 2.170845 1.089491 2.073478 3.032598 2.697962 2.396160 + H ( 8) 2.153079 1.091228 2.063837 2.695688 2.369981 3.030502 + H ( 9) 2.744925 2.046761 1.013679 2.764693 3.782892 2.892395 + H ( 10) 2.750477 2.038626 1.013158 2.463512 3.579438 3.423019 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741177 + H ( 9) 2.413337 2.919369 + H ( 10) 2.919376 2.361398 1.622440 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000010 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.09E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0731251038 3.47E-02 + 2 -134.9339844655 1.34E-02 + 3 -135.0986608698 3.97E-03 + 4 -135.1204657168 2.87E-03 + 5 -135.1498590388 2.89E-04 + 6 -135.1501631384 5.82E-05 + 7 -135.1501778152 8.44E-06 + 8 -135.1501781519 3.13E-06 + 9 -135.1501781898 8.70E-07 + 10 -135.1501781937 1.07E-07 + 11 -135.1501781938 2.60E-08 + 12 -135.1501781937 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.29 s wall 26.78 s + SCF energy in the final basis set = -135.1501781937 + Total energy in the final basis set = -135.1501781937 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.506 + -0.477 -0.473 -0.423 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.142 0.161 0.182 0.223 + 0.259 0.294 0.318 0.339 0.365 0.378 0.416 0.450 + 0.468 0.485 0.507 0.513 0.522 0.532 0.540 0.586 + 0.600 0.608 0.622 0.659 0.768 0.784 0.843 0.890 + 0.898 0.921 0.984 1.009 1.017 1.040 1.095 1.098 + 1.114 1.144 1.179 1.216 1.242 1.247 1.257 1.275 + 1.308 1.331 1.342 1.370 1.392 1.417 1.457 1.498 + 1.561 1.568 1.600 1.626 1.687 1.742 1.835 1.859 + 2.212 2.250 2.313 2.361 2.396 2.452 2.495 2.542 + 2.601 2.651 2.670 2.677 2.797 2.831 2.847 2.861 + 2.874 2.921 2.948 2.975 3.004 3.023 3.034 3.062 + 3.093 3.119 3.150 3.198 3.232 3.257 3.280 3.311 + 3.332 3.348 3.354 3.402 3.423 3.435 3.468 3.492 + 3.499 3.542 3.549 3.588 3.647 3.656 3.674 3.717 + 3.731 3.769 3.800 3.831 3.860 3.884 3.896 3.931 + 3.948 3.971 4.009 4.041 4.063 4.071 4.109 4.122 + 4.150 4.163 4.205 4.242 4.275 4.302 4.327 4.348 + 4.395 4.448 4.473 4.666 4.707 4.735 4.772 4.818 + 4.847 4.895 4.906 4.925 4.950 5.039 5.098 5.125 + 5.131 5.207 5.270 5.308 5.335 5.369 5.381 5.424 + 5.507 5.547 5.669 5.741 5.760 5.809 5.812 5.868 + 6.039 6.068 6.129 6.726 11.859 12.727 13.416 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.506 + -0.477 -0.473 -0.423 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.142 0.161 0.182 0.223 + 0.259 0.294 0.318 0.339 0.365 0.378 0.416 0.450 + 0.468 0.485 0.507 0.513 0.522 0.532 0.540 0.586 + 0.600 0.608 0.622 0.659 0.768 0.784 0.843 0.890 + 0.898 0.921 0.984 1.009 1.017 1.040 1.095 1.098 + 1.114 1.144 1.179 1.216 1.242 1.247 1.257 1.275 + 1.308 1.331 1.342 1.370 1.392 1.417 1.457 1.498 + 1.561 1.568 1.600 1.626 1.687 1.742 1.835 1.859 + 2.212 2.250 2.313 2.361 2.396 2.452 2.495 2.542 + 2.601 2.651 2.670 2.677 2.797 2.831 2.847 2.861 + 2.874 2.921 2.948 2.975 3.004 3.023 3.034 3.062 + 3.093 3.119 3.150 3.198 3.232 3.257 3.280 3.311 + 3.332 3.348 3.354 3.402 3.423 3.435 3.468 3.492 + 3.499 3.542 3.549 3.588 3.647 3.656 3.674 3.717 + 3.731 3.769 3.800 3.831 3.860 3.884 3.896 3.931 + 3.948 3.971 4.009 4.041 4.063 4.071 4.109 4.122 + 4.150 4.163 4.205 4.242 4.275 4.302 4.327 4.348 + 4.395 4.448 4.473 4.666 4.707 4.735 4.772 4.818 + 4.847 4.895 4.906 4.925 4.950 5.039 5.098 5.125 + 5.131 5.207 5.270 5.308 5.335 5.369 5.381 5.424 + 5.507 5.547 5.669 5.741 5.760 5.809 5.812 5.868 + 6.039 6.068 6.129 6.726 11.859 12.727 13.416 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323064 0.000000 + 2 C -0.125320 0.000000 + 3 N -0.424964 0.000000 + 4 H 0.096119 0.000000 + 5 H 0.099723 0.000000 + 6 H 0.103203 0.000000 + 7 H 0.117128 0.000000 + 8 H 0.112682 0.000000 + 9 H 0.171336 0.000000 + 10 H 0.173155 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0077 Y -0.7392 Z 0.2790 + Tot 1.2805 + Quadrupole Moments (Debye-Ang) + XX -24.3923 XY 2.1760 YY -20.0969 + XZ -0.1880 YZ -0.0048 ZZ -19.2300 + Octopole Moments (Debye-Ang^2) + XXX 4.2236 XXY -2.9367 XYY -1.9440 + YYY -1.3027 XXZ -0.5137 XYZ 0.2863 + YYZ 0.0118 XZZ -2.7923 YZZ -0.6208 + ZZZ 2.6587 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.4631 XXXY 15.4273 XXYY -36.8042 + XYYY 9.5968 YYYY -55.1223 XXXZ 14.0304 + XXYZ 0.4829 XYYZ 4.2234 YYYZ 5.0122 + XXZZ -36.9608 XYZZ 1.9136 YYZZ -18.0782 + XZZZ 10.7840 YZZZ 3.4439 ZZZZ -46.4976 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0032514 -0.0014622 0.0005322 -0.0020839 -0.0005641 0.0002431 + 2 0.0067909 -0.0036902 0.0013007 -0.0037762 -0.0003443 -0.0010566 + 3 0.0049259 -0.0040377 0.0018005 -0.0019590 -0.0007134 -0.0003686 + 7 8 9 10 + 1 -0.0006486 0.0008200 -0.0002029 0.0001150 + 2 0.0002791 0.0004407 -0.0001651 0.0002210 + 3 0.0004698 -0.0001707 0.0001669 -0.0001138 + Max gradient component = 6.791E-03 + RMS gradient = 2.196E-03 + Gradient time: CPU 6.08 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2267326113 -0.2985422031 -0.1030341522 + 2 C -0.0782857673 0.4802188947 -0.3035320793 + 3 N -1.2487176573 -0.0541281585 0.3885922148 + 4 H 1.2306395461 -0.7771183423 0.8760621906 + 5 H 2.1054987068 0.3347417530 -0.2048335153 + 6 H 1.3190533211 -1.1085139793 -0.8310560054 + 7 H -0.3212674947 0.5552288809 -1.3629304208 + 8 H 0.0597482283 1.5047029445 0.0459778792 + 9 H -1.4148118908 -1.0141186173 0.1086354709 + 10 H -1.0745927503 -0.0740736397 1.3864761579 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150178194 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -30.000 -30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013658 0.045008 0.072010 0.074589 0.081302 0.082581 + 0.114448 0.139647 0.159056 0.159915 0.160000 0.160313 + 0.193574 0.221060 0.297515 0.346356 0.347366 0.347641 + 0.348242 0.353202 0.370233 0.454331 0.458366 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004570 + Step Taken. Stepsize is 0.036007 + + Maximum Tolerance Cnvgd? + Gradient 0.001257 0.000300 NO + Displacement 0.021895 0.001200 NO + Energy change -0.000142 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.031773 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2256763339 -0.3011073944 -0.1052931808 + 2 C -0.0784720615 0.4799953448 -0.3035386790 + 3 N -1.2487184982 -0.0524647679 0.3904376459 + 4 H 1.2305723564 -0.7800250800 0.8738691300 + 5 H 2.1054760345 0.3340786879 -0.1958503733 + 6 H 1.3206835462 -1.1033686594 -0.8386655931 + 7 H -0.3186633185 0.5501479233 -1.3644324284 + 8 H 0.0560051054 1.5049590755 0.0435168793 + 9 H -1.4136770284 -1.0129253566 0.1118558583 + 10 H -1.0748856168 -0.0708922404 1.3884584816 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8545400856 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.533045 + N ( 3) 2.535784 1.461025 + H ( 4) 1.090021 2.165072 2.628675 + H ( 5) 1.088903 2.191465 3.426919 1.775101 + H ( 6) 1.091093 2.179688 3.035938 1.745121 1.759365 + H ( 7) 2.166807 1.090004 2.075503 3.029767 2.699763 2.387050 + H ( 8) 2.156885 1.090451 2.061123 2.700045 2.372465 3.030022 + H ( 9) 2.742266 2.045516 1.013560 2.761695 3.780680 2.896273 + H ( 10) 2.752613 2.039405 1.013214 2.466335 3.576134 3.429991 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741942 + H ( 9) 2.412816 2.916227 + H ( 10) 2.921638 2.360315 1.622319 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000010 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.07E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0735248425 3.47E-02 + 2 -134.9340903066 1.34E-02 + 3 -135.0987134587 3.97E-03 + 4 -135.1204998716 2.87E-03 + 5 -135.1498842441 2.89E-04 + 6 -135.1501885682 5.82E-05 + 7 -135.1502032289 8.44E-06 + 8 -135.1502035654 3.13E-06 + 9 -135.1502036034 8.69E-07 + 10 -135.1502036073 1.07E-07 + 11 -135.1502036073 2.60E-08 + 12 -135.1502036072 5.31E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.19 s wall 26.20 s + SCF energy in the final basis set = -135.1502036072 + Total energy in the final basis set = -135.1502036072 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.473 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.182 0.223 + 0.258 0.294 0.318 0.339 0.365 0.377 0.416 0.451 + 0.468 0.485 0.508 0.513 0.522 0.532 0.540 0.586 + 0.600 0.609 0.621 0.658 0.768 0.785 0.844 0.890 + 0.900 0.921 0.985 1.009 1.016 1.040 1.095 1.098 + 1.114 1.145 1.178 1.217 1.242 1.247 1.256 1.275 + 1.308 1.331 1.342 1.371 1.391 1.417 1.458 1.498 + 1.562 1.568 1.600 1.626 1.687 1.742 1.833 1.858 + 2.213 2.249 2.314 2.360 2.397 2.454 2.494 2.542 + 2.601 2.649 2.671 2.678 2.798 2.832 2.848 2.860 + 2.873 2.923 2.948 2.976 3.006 3.021 3.033 3.061 + 3.094 3.119 3.151 3.198 3.231 3.257 3.282 3.311 + 3.333 3.348 3.355 3.402 3.423 3.435 3.468 3.492 + 3.499 3.542 3.551 3.588 3.647 3.656 3.674 3.719 + 3.731 3.768 3.800 3.832 3.859 3.884 3.898 3.931 + 3.948 3.971 4.007 4.041 4.063 4.072 4.107 4.122 + 4.147 4.163 4.205 4.242 4.277 4.302 4.327 4.348 + 4.397 4.448 4.473 4.664 4.707 4.734 4.775 4.818 + 4.847 4.899 4.908 4.924 4.950 5.040 5.096 5.125 + 5.132 5.209 5.271 5.307 5.335 5.368 5.381 5.423 + 5.507 5.548 5.669 5.743 5.757 5.808 5.813 5.868 + 6.039 6.068 6.129 6.726 11.853 12.727 13.423 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.473 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.182 0.223 + 0.258 0.294 0.318 0.339 0.365 0.377 0.416 0.451 + 0.468 0.485 0.508 0.513 0.522 0.532 0.540 0.586 + 0.600 0.609 0.621 0.658 0.768 0.785 0.844 0.890 + 0.900 0.921 0.985 1.009 1.016 1.040 1.095 1.098 + 1.114 1.145 1.178 1.217 1.242 1.247 1.256 1.275 + 1.308 1.331 1.342 1.371 1.391 1.417 1.458 1.498 + 1.562 1.568 1.600 1.626 1.687 1.742 1.833 1.858 + 2.213 2.249 2.314 2.360 2.397 2.454 2.494 2.542 + 2.601 2.649 2.671 2.678 2.798 2.832 2.848 2.860 + 2.873 2.923 2.948 2.976 3.006 3.021 3.033 3.061 + 3.094 3.119 3.151 3.198 3.231 3.257 3.282 3.311 + 3.333 3.348 3.355 3.402 3.423 3.435 3.468 3.492 + 3.499 3.542 3.551 3.588 3.647 3.656 3.674 3.719 + 3.731 3.768 3.800 3.832 3.859 3.884 3.898 3.931 + 3.948 3.971 4.007 4.041 4.063 4.072 4.107 4.122 + 4.147 4.163 4.205 4.242 4.277 4.302 4.327 4.348 + 4.397 4.448 4.473 4.664 4.707 4.734 4.775 4.818 + 4.847 4.899 4.908 4.924 4.950 5.040 5.096 5.125 + 5.132 5.209 5.271 5.307 5.335 5.368 5.381 5.423 + 5.507 5.548 5.669 5.743 5.757 5.808 5.813 5.868 + 6.039 6.068 6.129 6.726 11.853 12.727 13.423 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323289 0.000000 + 2 C -0.125386 0.000000 + 3 N -0.424793 0.000000 + 4 H 0.095893 0.000000 + 5 H 0.099285 0.000000 + 6 H 0.104110 0.000000 + 7 H 0.116647 0.000000 + 8 H 0.113206 0.000000 + 9 H 0.171103 0.000000 + 10 H 0.173224 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0103 Y -0.7379 Z 0.2811 + Tot 1.2823 + Quadrupole Moments (Debye-Ang) + XX -24.4008 XY 2.1686 YY -20.1033 + XZ -0.1880 YZ 0.0135 ZZ -19.2150 + Octopole Moments (Debye-Ang^2) + XXX 4.2516 XXY -2.9392 XYY -1.9444 + YYY -1.2633 XXZ -0.4764 XYZ 0.3034 + YYZ 0.0152 XZZ -2.7709 YZZ -0.6296 + ZZZ 2.6597 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.4461 XXXY 15.4892 XXYY -36.8103 + XYYY 9.6777 YYYY -55.0737 XXXZ 14.1927 + XXYZ 0.5050 XYYZ 4.2372 YYYZ 4.9824 + XXZZ -36.9558 XYZZ 1.9256 YYZZ -18.0914 + XZZZ 10.8285 YZZZ 3.4534 ZZZZ -46.5594 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0023277 -0.0012600 0.0006256 -0.0016552 -0.0000920 0.0000896 + 2 0.0045746 -0.0030717 0.0015140 -0.0030722 -0.0000689 -0.0001335 + 3 0.0030885 -0.0034285 0.0021308 -0.0015154 -0.0001284 -0.0000583 + 7 8 9 10 + 1 -0.0001875 0.0001767 -0.0000186 -0.0000064 + 2 0.0000130 0.0000916 -0.0000121 0.0001650 + 3 0.0000302 -0.0001734 0.0000810 -0.0000265 + Max gradient component = 4.575E-03 + RMS gradient = 1.639E-03 + Gradient time: CPU 6.01 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2256763339 -0.3011073944 -0.1052931808 + 2 C -0.0784720615 0.4799953448 -0.3035386790 + 3 N -1.2487184982 -0.0524647679 0.3904376459 + 4 H 1.2305723564 -0.7800250800 0.8738691300 + 5 H 2.1054760345 0.3340786879 -0.1958503733 + 6 H 1.3206835462 -1.1033686594 -0.8386655931 + 7 H -0.3186633185 0.5501479233 -1.3644324284 + 8 H 0.0560051054 1.5049590755 0.0435168793 + 9 H -1.4136770284 -1.0129253566 0.1118558583 + 10 H -1.0748856168 -0.0708922404 1.3884584816 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150203607 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -30.000 -30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014913 0.044595 0.071618 0.072725 0.080488 0.082284 + 0.114236 0.127053 0.157296 0.159915 0.160000 0.160285 + 0.188925 0.221043 0.297305 0.343015 0.347366 0.347693 + 0.348299 0.349834 0.370422 0.454358 0.457767 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000186 + Step Taken. Stepsize is 0.004797 + + Maximum Tolerance Cnvgd? + Gradient 0.000230 0.000300 YES + Displacement 0.002537 0.001200 NO + Energy change -0.000025 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004752 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2254944907 -0.3010159985 -0.1054797391 + 2 C -0.0785481990 0.4800336879 -0.3038852532 + 3 N -1.2485906830 -0.0523416768 0.3906675672 + 4 H 1.2305463908 -0.7795423874 0.8739414608 + 5 H 2.1057887544 0.3338034992 -0.1955909008 + 6 H 1.3196591069 -1.1032760911 -0.8386033536 + 7 H -0.3174118391 0.5499975380 -1.3650984776 + 8 H 0.0548731724 1.5047736225 0.0439246654 + 9 H -1.4137710298 -1.0127011854 0.1118986673 + 10 H -1.0740433112 -0.0713334756 1.3885831042 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8570516204 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532948 + N ( 3) 2.535567 1.461105 + H ( 4) 1.090082 2.165072 2.628402 + H ( 5) 1.089052 2.191903 3.427050 1.774680 + H ( 6) 1.090852 2.178939 3.035042 1.745152 1.759734 + H ( 7) 2.165969 1.090011 2.076685 3.029381 2.699331 2.385479 + H ( 8) 2.157209 1.090351 2.060062 2.699858 2.373772 3.029928 + H ( 9) 2.742166 2.045472 1.013552 2.761791 3.780863 2.895393 + H ( 10) 2.751882 2.039477 1.013244 2.465269 3.575622 3.428568 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742280 + H ( 9) 2.413618 2.915341 + H ( 10) 2.922551 2.359380 1.622193 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.07E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0736386453 3.47E-02 + 2 -134.9340936389 1.34E-02 + 3 -135.0987130980 3.97E-03 + 4 -135.1204990796 2.87E-03 + 5 -135.1498851007 2.89E-04 + 6 -135.1501896583 5.82E-05 + 7 -135.1502043196 8.44E-06 + 8 -135.1502046561 3.13E-06 + 9 -135.1502046941 8.70E-07 + 10 -135.1502046980 1.07E-07 + 11 -135.1502046980 2.60E-08 + 12 -135.1502046979 5.31E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.27 s wall 25.93 s + SCF energy in the final basis set = -135.1502046979 + Total energy in the final basis set = -135.1502046979 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.474 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.182 0.223 + 0.258 0.294 0.318 0.339 0.365 0.377 0.416 0.451 + 0.468 0.485 0.508 0.513 0.522 0.533 0.540 0.586 + 0.600 0.609 0.621 0.658 0.768 0.785 0.844 0.890 + 0.900 0.921 0.985 1.009 1.016 1.040 1.095 1.098 + 1.114 1.145 1.178 1.217 1.242 1.247 1.256 1.275 + 1.308 1.331 1.342 1.372 1.391 1.417 1.458 1.498 + 1.562 1.568 1.600 1.626 1.687 1.742 1.833 1.858 + 2.213 2.249 2.314 2.360 2.397 2.454 2.494 2.542 + 2.601 2.649 2.671 2.678 2.798 2.832 2.848 2.860 + 2.873 2.923 2.948 2.976 3.005 3.021 3.033 3.061 + 3.094 3.120 3.151 3.198 3.230 3.257 3.282 3.310 + 3.333 3.348 3.356 3.402 3.423 3.435 3.468 3.491 + 3.499 3.542 3.552 3.588 3.647 3.656 3.674 3.719 + 3.731 3.768 3.800 3.832 3.859 3.885 3.898 3.931 + 3.949 3.971 4.007 4.041 4.064 4.072 4.107 4.122 + 4.147 4.164 4.205 4.242 4.277 4.302 4.328 4.348 + 4.397 4.448 4.473 4.664 4.707 4.734 4.776 4.818 + 4.847 4.899 4.908 4.924 4.951 5.040 5.096 5.125 + 5.132 5.209 5.272 5.307 5.335 5.368 5.381 5.424 + 5.508 5.548 5.669 5.743 5.757 5.808 5.813 5.868 + 6.039 6.068 6.129 6.726 11.854 12.727 13.423 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.474 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.182 0.223 + 0.258 0.294 0.318 0.339 0.365 0.377 0.416 0.451 + 0.468 0.485 0.508 0.513 0.522 0.533 0.540 0.586 + 0.600 0.609 0.621 0.658 0.768 0.785 0.844 0.890 + 0.900 0.921 0.985 1.009 1.016 1.040 1.095 1.098 + 1.114 1.145 1.178 1.217 1.242 1.247 1.256 1.275 + 1.308 1.331 1.342 1.372 1.391 1.417 1.458 1.498 + 1.562 1.568 1.600 1.626 1.687 1.742 1.833 1.858 + 2.213 2.249 2.314 2.360 2.397 2.454 2.494 2.542 + 2.601 2.649 2.671 2.678 2.798 2.832 2.848 2.860 + 2.873 2.923 2.948 2.976 3.005 3.021 3.033 3.061 + 3.094 3.120 3.151 3.198 3.230 3.257 3.282 3.310 + 3.333 3.348 3.356 3.402 3.423 3.435 3.468 3.491 + 3.499 3.542 3.552 3.588 3.647 3.656 3.674 3.719 + 3.731 3.768 3.800 3.832 3.859 3.885 3.898 3.931 + 3.949 3.971 4.007 4.041 4.064 4.072 4.107 4.122 + 4.147 4.164 4.205 4.242 4.277 4.302 4.328 4.348 + 4.397 4.448 4.473 4.664 4.707 4.734 4.776 4.818 + 4.847 4.899 4.908 4.924 4.951 5.040 5.096 5.125 + 5.132 5.209 5.272 5.307 5.335 5.368 5.381 5.424 + 5.508 5.548 5.669 5.743 5.757 5.808 5.813 5.868 + 6.039 6.068 6.129 6.726 11.854 12.727 13.423 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323287 0.000000 + 2 C -0.125383 0.000000 + 3 N -0.424741 0.000000 + 4 H 0.095831 0.000000 + 5 H 0.099273 0.000000 + 6 H 0.104165 0.000000 + 7 H 0.116644 0.000000 + 8 H 0.113231 0.000000 + 9 H 0.171014 0.000000 + 10 H 0.173253 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0110 Y -0.7385 Z 0.2803 + Tot 1.2829 + Quadrupole Moments (Debye-Ang) + XX -24.4028 XY 2.1688 YY -20.1057 + XZ -0.1854 YZ 0.0140 ZZ -19.2126 + Octopole Moments (Debye-Ang^2) + XXX 4.2576 XXY -2.9403 XYY -1.9459 + YYY -1.2665 XXZ -0.4754 XYZ 0.3047 + YYZ 0.0170 XZZ -2.7664 YZZ -0.6319 + ZZZ 2.6602 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.3977 XXXY 15.4914 XXYY -36.8082 + XYYY 9.6712 YYYY -55.0676 XXXZ 14.2159 + XXYZ 0.5042 XYYZ 4.2385 YYYZ 4.9887 + XXZZ -36.9617 XYZZ 1.9293 YYZZ -18.0930 + XZZZ 10.8334 YZZZ 3.4519 ZZZZ -46.5698 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0022339 -0.0012807 0.0006540 -0.0016181 0.0000060 0.0000002 + 2 0.0044463 -0.0031101 0.0016203 -0.0030419 -0.0000306 -0.0000226 + 3 0.0028493 -0.0036150 0.0022960 -0.0014705 -0.0000468 0.0000219 + 7 8 9 10 + 1 -0.0000168 0.0000383 0.0000070 -0.0000236 + 2 -0.0000105 0.0000100 0.0000113 0.0001278 + 3 -0.0000333 -0.0000840 0.0000765 0.0000060 + Max gradient component = 4.446E-03 + RMS gradient = 1.629E-03 + Gradient time: CPU 6.04 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2254944907 -0.3010159985 -0.1054797391 + 2 C -0.0785481990 0.4800336879 -0.3038852532 + 3 N -1.2485906830 -0.0523416768 0.3906675672 + 4 H 1.2305463908 -0.7795423874 0.8739414608 + 5 H 2.1057887544 0.3338034992 -0.1955909008 + 6 H 1.3196591069 -1.1032760911 -0.8386033536 + 7 H -0.3174118391 0.5499975380 -1.3650984776 + 8 H 0.0548731724 1.5047736225 0.0439246654 + 9 H -1.4137710298 -1.0127011854 0.1118986673 + 10 H -1.0740433112 -0.0713334756 1.3885831042 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150204698 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -30.000 -30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014547 0.035104 0.068917 0.073227 0.078686 0.082052 + 0.114593 0.137246 0.158514 0.159931 0.160000 0.160794 + 0.192191 0.221014 0.298370 0.345318 0.347345 0.347588 + 0.348280 0.353610 0.370576 0.454287 0.457918 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002714 + + Maximum Tolerance Cnvgd? + Gradient 0.000059 0.000300 YES + Displacement 0.001758 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002522 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2254732586 -0.3009037743 -0.1054774922 + 2 C -0.0785953166 0.4800716227 -0.3040315459 + 3 N -1.2485563511 -0.0522263558 0.3907588256 + 4 H 1.2305184290 -0.7791563054 0.8740960080 + 5 H 2.1058573299 0.3337934544 -0.1956769136 + 6 H 1.3193860679 -1.1035204071 -0.8382243806 + 7 H -0.3173001872 0.5499537604 -1.3652555209 + 8 H 0.0546658119 1.5047246657 0.0440546364 + 9 H -1.4140963495 -1.0123991321 0.1115558643 + 10 H -1.0733558397 -0.0719399956 1.3885582595 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8576837489 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532952 + N ( 3) 2.535530 1.461124 + H ( 4) 1.090099 2.165045 2.628280 + H ( 5) 1.089060 2.192024 3.427099 1.774624 + H ( 6) 1.090840 2.178871 3.034789 1.745036 1.759908 + H ( 7) 2.165906 1.089982 2.076884 3.029352 2.699321 2.385473 + H ( 8) 2.157184 1.090338 2.059779 2.699576 2.374013 3.029996 + H ( 9) 2.742382 2.045420 1.013553 2.762220 3.781098 2.895222 + H ( 10) 2.751215 2.039393 1.013256 2.464277 3.575167 3.427526 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742441 + H ( 9) 2.413479 2.915087 + H ( 10) 2.922646 2.359236 1.622129 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.07E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0736516902 3.47E-02 + 2 -134.9340902970 1.34E-02 + 3 -135.0987136278 3.97E-03 + 4 -135.1204999150 2.87E-03 + 5 -135.1498851388 2.89E-04 + 6 -135.1501898365 5.82E-05 + 7 -135.1502044965 8.44E-06 + 8 -135.1502048330 3.13E-06 + 9 -135.1502048710 8.70E-07 + 10 -135.1502048749 1.07E-07 + 11 -135.1502048749 2.60E-08 + 12 -135.1502048748 5.31E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.24 s wall 26.95 s + SCF energy in the final basis set = -135.1502048748 + Total energy in the final basis set = -135.1502048748 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.474 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.182 0.223 + 0.258 0.294 0.318 0.339 0.365 0.377 0.416 0.451 + 0.468 0.485 0.507 0.513 0.522 0.533 0.540 0.586 + 0.600 0.609 0.621 0.658 0.768 0.785 0.844 0.890 + 0.900 0.921 0.985 1.009 1.016 1.040 1.095 1.098 + 1.114 1.145 1.179 1.217 1.242 1.247 1.256 1.275 + 1.308 1.331 1.342 1.372 1.391 1.417 1.458 1.497 + 1.562 1.568 1.600 1.626 1.687 1.742 1.834 1.858 + 2.213 2.249 2.314 2.360 2.397 2.454 2.494 2.542 + 2.601 2.649 2.671 2.678 2.798 2.832 2.848 2.860 + 2.873 2.923 2.948 2.976 3.005 3.021 3.033 3.061 + 3.094 3.120 3.151 3.198 3.230 3.257 3.282 3.310 + 3.333 3.348 3.356 3.402 3.423 3.435 3.468 3.491 + 3.499 3.542 3.552 3.588 3.647 3.656 3.674 3.719 + 3.731 3.768 3.800 3.832 3.859 3.885 3.898 3.931 + 3.949 3.971 4.007 4.041 4.064 4.072 4.107 4.122 + 4.147 4.164 4.205 4.242 4.277 4.302 4.328 4.348 + 4.397 4.448 4.473 4.665 4.707 4.734 4.776 4.817 + 4.847 4.899 4.908 4.924 4.951 5.040 5.096 5.125 + 5.132 5.210 5.272 5.307 5.334 5.368 5.380 5.424 + 5.508 5.548 5.669 5.744 5.757 5.808 5.813 5.868 + 6.039 6.068 6.129 6.726 11.855 12.727 13.423 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.474 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.182 0.223 + 0.258 0.294 0.318 0.339 0.365 0.377 0.416 0.451 + 0.468 0.485 0.507 0.513 0.522 0.533 0.540 0.586 + 0.600 0.609 0.621 0.658 0.768 0.785 0.844 0.890 + 0.900 0.921 0.985 1.009 1.016 1.040 1.095 1.098 + 1.114 1.145 1.179 1.217 1.242 1.247 1.256 1.275 + 1.308 1.331 1.342 1.372 1.391 1.417 1.458 1.497 + 1.562 1.568 1.600 1.626 1.687 1.742 1.834 1.858 + 2.213 2.249 2.314 2.360 2.397 2.454 2.494 2.542 + 2.601 2.649 2.671 2.678 2.798 2.832 2.848 2.860 + 2.873 2.923 2.948 2.976 3.005 3.021 3.033 3.061 + 3.094 3.120 3.151 3.198 3.230 3.257 3.282 3.310 + 3.333 3.348 3.356 3.402 3.423 3.435 3.468 3.491 + 3.499 3.542 3.552 3.588 3.647 3.656 3.674 3.719 + 3.731 3.768 3.800 3.832 3.859 3.885 3.898 3.931 + 3.949 3.971 4.007 4.041 4.064 4.072 4.107 4.122 + 4.147 4.164 4.205 4.242 4.277 4.302 4.328 4.348 + 4.397 4.448 4.473 4.665 4.707 4.734 4.776 4.817 + 4.847 4.899 4.908 4.924 4.951 5.040 5.096 5.125 + 5.132 5.210 5.272 5.307 5.334 5.368 5.380 5.424 + 5.508 5.548 5.669 5.744 5.757 5.808 5.813 5.868 + 6.039 6.068 6.129 6.726 11.855 12.727 13.423 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323277 0.000000 + 2 C -0.125402 0.000000 + 3 N -0.424693 0.000000 + 4 H 0.095806 0.000000 + 5 H 0.099288 0.000000 + 6 H 0.104157 0.000000 + 7 H 0.116668 0.000000 + 8 H 0.113230 0.000000 + 9 H 0.170984 0.000000 + 10 H 0.173238 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0112 Y -0.7392 Z 0.2794 + Tot 1.2834 + Quadrupole Moments (Debye-Ang) + XX -24.4030 XY 2.1700 YY -20.1070 + XZ -0.1822 YZ 0.0133 ZZ -19.2127 + Octopole Moments (Debye-Ang^2) + XXX 4.2581 XXY -2.9434 XYY -1.9448 + YYY -1.2703 XXZ -0.4803 XYZ 0.3057 + YYZ 0.0166 XZZ -2.7640 YZZ -0.6345 + ZZZ 2.6593 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.3810 XXXY 15.4964 XXYY -36.8076 + XYYY 9.6676 YYYY -55.0668 XXXZ 14.2248 + XXYZ 0.5029 XYYZ 4.2384 YYYZ 4.9924 + XXZZ -36.9680 XYZZ 1.9323 YYZZ -18.0935 + XZZZ 10.8358 YZZZ 3.4491 ZZZZ -46.5737 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0022482 -0.0013044 0.0006516 -0.0016157 0.0000171 -0.0000201 + 2 0.0044666 -0.0031257 0.0016633 -0.0030484 -0.0000263 -0.0000281 + 3 0.0028129 -0.0036928 0.0023278 -0.0014687 -0.0000261 0.0000398 + 7 8 9 10 + 1 0.0000110 0.0000123 0.0000133 -0.0000134 + 2 -0.0000219 -0.0000109 0.0000163 0.0001150 + 3 -0.0000303 -0.0000452 0.0000732 0.0000094 + Max gradient component = 4.467E-03 + RMS gradient = 1.640E-03 + Gradient time: CPU 6.03 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2254732586 -0.3009037743 -0.1054774922 + 2 C -0.0785953166 0.4800716227 -0.3040315459 + 3 N -1.2485563511 -0.0522263558 0.3907588256 + 4 H 1.2305184290 -0.7791563054 0.8740960080 + 5 H 2.1058573299 0.3337934544 -0.1956769136 + 6 H 1.3193860679 -1.1035204071 -0.8382243806 + 7 H -0.3173001872 0.5499537604 -1.3652555209 + 8 H 0.0546658119 1.5047246657 0.0440546364 + 9 H -1.4140963495 -1.0123991321 0.1115558643 + 10 H -1.0733558397 -0.0719399956 1.3885582595 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150204875 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -30.000 -30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011503 0.016818 0.071727 0.076006 0.081917 0.083306 + 0.114613 0.148208 0.159901 0.159945 0.160248 0.163235 + 0.196675 0.221578 0.298189 0.346204 0.347234 0.347768 + 0.348400 0.354063 0.372445 0.454137 0.458669 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.004627 + + Maximum Tolerance Cnvgd? + Gradient 0.000044 0.000300 YES + Displacement 0.002921 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532952 + N ( 3) 2.535530 1.461124 + H ( 4) 1.090099 2.165045 2.628280 + H ( 5) 1.089060 2.192024 3.427099 1.774624 + H ( 6) 1.090840 2.178871 3.034789 1.745036 1.759908 + H ( 7) 2.165906 1.089982 2.076884 3.029352 2.699321 2.385473 + H ( 8) 2.157184 1.090338 2.059779 2.699576 2.374013 3.029996 + H ( 9) 2.742382 2.045420 1.013553 2.762220 3.781098 2.895222 + H ( 10) 2.751215 2.039393 1.013256 2.464277 3.575167 3.427526 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742441 + H ( 9) 2.413479 2.915087 + H ( 10) 2.922646 2.359236 1.622129 + + Final energy is -135.150204874767 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2254732586 -0.3009037743 -0.1054774922 + 2 C -0.0785953166 0.4800716227 -0.3040315459 + 3 N -1.2485563511 -0.0522263558 0.3907588256 + 4 H 1.2305184290 -0.7791563054 0.8740960080 + 5 H 2.1058573299 0.3337934544 -0.1956769136 + 6 H 1.3193860679 -1.1035204071 -0.8382243806 + 7 H -0.3173001872 0.5499537604 -1.3652555209 + 8 H 0.0546658119 1.5047246657 0.0440546364 + 9 H -1.4140963495 -1.0123991321 0.1115558643 + 10 H -1.0733558397 -0.0719399956 1.3885582595 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089982 +H 1 1.090338 2 106.101429 +N 1 1.461124 2 108.117720 3 -114.223826 0 +H 4 1.013256 1 109.688086 2 176.420590 0 +H 4 1.013553 1 110.176279 2 -66.865991 0 +C 1 1.532952 2 110.186081 3 118.417987 0 +H 7 1.089060 1 112.336930 2 -85.235353 0 +H 7 1.090099 1 110.111028 2 153.015065 0 +H 7 1.090840 1 111.166652 2 35.498016 0 +$end + +PES scan, value: -30.0000 energy: -135.1502048748 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532952 + N ( 3) 2.535530 1.461124 + H ( 4) 1.090099 2.165045 2.628280 + H ( 5) 1.089060 2.192024 3.427099 1.774624 + H ( 6) 1.090840 2.178871 3.034789 1.745036 1.759908 + H ( 7) 2.165906 1.089982 2.076884 3.029352 2.699321 2.385473 + H ( 8) 2.157184 1.090338 2.059779 2.699576 2.374013 3.029996 + H ( 9) 2.742382 2.045420 1.013553 2.762220 3.781098 2.895222 + H ( 10) 2.751215 2.039393 1.013256 2.464277 3.575167 3.427526 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742441 + H ( 9) 2.413479 2.915087 + H ( 10) 2.922646 2.359236 1.622129 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0736516913 3.47E-02 + 2 -134.9340902981 1.34E-02 + 3 -135.0987136289 3.97E-03 + 4 -135.1204999161 2.87E-03 + 5 -135.1498851399 2.89E-04 + 6 -135.1501898375 5.82E-05 + 7 -135.1502044975 8.44E-06 + 8 -135.1502048341 3.13E-06 + 9 -135.1502048720 8.70E-07 + 10 -135.1502048759 1.07E-07 + 11 -135.1502048760 2.60E-08 + 12 -135.1502048758 5.31E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.19 s wall 24.69 s + SCF energy in the final basis set = -135.1502048758 + Total energy in the final basis set = -135.1502048758 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.474 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.182 0.223 + 0.258 0.294 0.318 0.339 0.365 0.377 0.416 0.451 + 0.468 0.485 0.507 0.513 0.522 0.533 0.540 0.586 + 0.600 0.609 0.621 0.658 0.768 0.785 0.844 0.890 + 0.900 0.921 0.985 1.009 1.016 1.040 1.095 1.098 + 1.114 1.145 1.179 1.217 1.242 1.247 1.256 1.275 + 1.308 1.331 1.342 1.372 1.391 1.417 1.458 1.497 + 1.562 1.568 1.600 1.626 1.687 1.742 1.834 1.858 + 2.213 2.249 2.314 2.360 2.397 2.454 2.494 2.542 + 2.601 2.649 2.671 2.678 2.798 2.832 2.848 2.860 + 2.873 2.923 2.948 2.976 3.005 3.021 3.033 3.061 + 3.094 3.120 3.151 3.198 3.230 3.257 3.282 3.310 + 3.333 3.348 3.356 3.402 3.423 3.435 3.468 3.491 + 3.499 3.542 3.552 3.588 3.647 3.656 3.674 3.719 + 3.731 3.768 3.800 3.832 3.859 3.885 3.898 3.931 + 3.949 3.971 4.007 4.041 4.064 4.072 4.107 4.122 + 4.147 4.164 4.205 4.242 4.277 4.302 4.328 4.348 + 4.397 4.448 4.473 4.665 4.707 4.734 4.776 4.817 + 4.847 4.899 4.908 4.924 4.951 5.040 5.096 5.125 + 5.132 5.210 5.272 5.307 5.334 5.368 5.380 5.424 + 5.508 5.548 5.669 5.744 5.757 5.808 5.813 5.868 + 6.039 6.068 6.129 6.726 11.855 12.727 13.423 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.474 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.182 0.223 + 0.258 0.294 0.318 0.339 0.365 0.377 0.416 0.451 + 0.468 0.485 0.507 0.513 0.522 0.533 0.540 0.586 + 0.600 0.609 0.621 0.658 0.768 0.785 0.844 0.890 + 0.900 0.921 0.985 1.009 1.016 1.040 1.095 1.098 + 1.114 1.145 1.179 1.217 1.242 1.247 1.256 1.275 + 1.308 1.331 1.342 1.372 1.391 1.417 1.458 1.497 + 1.562 1.568 1.600 1.626 1.687 1.742 1.834 1.858 + 2.213 2.249 2.314 2.360 2.397 2.454 2.494 2.542 + 2.601 2.649 2.671 2.678 2.798 2.832 2.848 2.860 + 2.873 2.923 2.948 2.976 3.005 3.021 3.033 3.061 + 3.094 3.120 3.151 3.198 3.230 3.257 3.282 3.310 + 3.333 3.348 3.356 3.402 3.423 3.435 3.468 3.491 + 3.499 3.542 3.552 3.588 3.647 3.656 3.674 3.719 + 3.731 3.768 3.800 3.832 3.859 3.885 3.898 3.931 + 3.949 3.971 4.007 4.041 4.064 4.072 4.107 4.122 + 4.147 4.164 4.205 4.242 4.277 4.302 4.328 4.348 + 4.397 4.448 4.473 4.665 4.707 4.734 4.776 4.817 + 4.847 4.899 4.908 4.924 4.951 5.040 5.096 5.125 + 5.132 5.210 5.272 5.307 5.334 5.368 5.380 5.424 + 5.508 5.548 5.669 5.744 5.757 5.808 5.813 5.868 + 6.039 6.068 6.129 6.726 11.855 12.727 13.423 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323277 0.000000 + 2 C -0.125402 0.000000 + 3 N -0.424693 0.000000 + 4 H 0.095806 0.000000 + 5 H 0.099288 0.000000 + 6 H 0.104157 0.000000 + 7 H 0.116668 0.000000 + 8 H 0.113230 0.000000 + 9 H 0.170984 0.000000 + 10 H 0.173238 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0112 Y -0.7392 Z 0.2794 + Tot 1.2834 + Quadrupole Moments (Debye-Ang) + XX -24.4030 XY 2.1700 YY -20.1070 + XZ -0.1822 YZ 0.0133 ZZ -19.2127 + Octopole Moments (Debye-Ang^2) + XXX 4.2581 XXY -2.9434 XYY -1.9448 + YYY -1.2703 XXZ -0.4803 XYZ 0.3057 + YYZ 0.0166 XZZ -2.7640 YZZ -0.6345 + ZZZ 2.6593 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.3810 XXXY 15.4964 XXYY -36.8076 + XYYY 9.6676 YYYY -55.0668 XXXZ 14.2248 + XXYZ 0.5029 XYYZ 4.2384 YYYZ 4.9924 + XXZZ -36.9680 XYZZ 1.9323 YYZZ -18.0935 + XZZZ 10.8358 YZZZ 3.4491 ZZZZ -46.5737 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0022482 -0.0013044 0.0006516 -0.0016157 0.0000171 -0.0000201 + 2 0.0044666 -0.0031257 0.0016633 -0.0030484 -0.0000263 -0.0000281 + 3 0.0028129 -0.0036928 0.0023278 -0.0014687 -0.0000261 0.0000398 + 7 8 9 10 + 1 0.0000110 0.0000123 0.0000133 -0.0000134 + 2 -0.0000219 -0.0000109 0.0000163 0.0001150 + 3 -0.0000303 -0.0000452 0.0000732 0.0000094 + Max gradient component = 4.467E-03 + RMS gradient = 1.640E-03 + Gradient time: CPU 6.09 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2254732586 -0.3009037743 -0.1054774922 + 2 C -0.0785953166 0.4800716227 -0.3040315459 + 3 N -1.2485563511 -0.0522263558 0.3907588256 + 4 H 1.2305184290 -0.7791563054 0.8740960080 + 5 H 2.1058573299 0.3337934544 -0.1956769136 + 6 H 1.3193860679 -1.1035204071 -0.8382243806 + 7 H -0.3173001872 0.5499537604 -1.3652555209 + 8 H 0.0546658119 1.5047246657 0.0440546364 + 9 H -1.4140963495 -1.0123991321 0.1115558643 + 10 H -1.0733558397 -0.0719399956 1.3885582595 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150204876 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -30.000 -20.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.054037 0.072023 0.075839 0.081193 + 0.082024 0.114840 0.136270 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220122 0.291525 0.347158 0.347736 + 0.348012 0.348148 0.349214 0.368239 0.453828 0.454317 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01697019 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01316263 + Step Taken. Stepsize is 0.171915 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171912 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.276247 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2319588431 -0.2831029178 -0.0983260114 + 2 C -0.0857590415 0.4650665610 -0.3303563745 + 3 N -1.2411343094 -0.0454185652 0.4041210777 + 4 H 1.1827120369 -0.8478106653 0.8328019793 + 5 H 2.1181723108 0.3472361419 -0.1558540512 + 6 H 1.3362669177 -1.0698979765 -0.8466941649 + 7 H -0.2946400964 0.5459701874 -1.3970613660 + 8 H 0.0146136912 1.4864501634 0.0378323063 + 9 H -1.4136760646 -1.0128227154 0.1558068123 + 10 H -1.0445174348 -0.0372726806 1.3980875328 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8943413791 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532963 + N ( 3) 2.534785 1.461145 + H ( 4) 1.090101 2.164625 2.588944 + H ( 5) 1.089041 2.213967 3.428220 1.811260 + H ( 6) 1.090863 2.155198 3.042547 1.701061 1.759803 + H ( 7) 2.169004 1.089971 2.118927 3.016204 2.720617 2.360888 + H ( 8) 2.152159 1.090350 2.014371 2.728590 2.400059 3.010659 + H ( 9) 2.756167 2.045452 1.013559 2.688268 3.797479 2.927533 + H ( 10) 2.735330 2.039382 1.013259 2.436610 3.544741 3.431253 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743290 + H ( 9) 2.468497 2.881023 + H ( 10) 2.952176 2.300823 1.622109 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000014 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17807 function pairs ( 22299 Cartesian) + Smallest overlap matrix eigenvalue = 7.56E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0753598769 3.48E-02 + 2 -134.9312643206 1.34E-02 + 3 -135.0959109724 3.98E-03 + 4 -135.1177709785 2.87E-03 + 5 -135.1471466145 2.89E-04 + 6 -135.1474521525 5.84E-05 + 7 -135.1474669445 8.50E-06 + 8 -135.1474672889 3.13E-06 + 9 -135.1474673272 8.82E-07 + 10 -135.1474673312 1.17E-07 + 11 -135.1474673313 3.07E-08 + 12 -135.1474673313 7.29E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 25.91 s + SCF energy in the final basis set = -135.1474673313 + Total energy in the final basis set = -135.1474673313 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.822 -0.696 -0.569 -0.507 + -0.477 -0.473 -0.424 -0.393 -0.305 + -- Virtual -- + 0.066 0.105 0.113 0.117 0.140 0.157 0.183 0.225 + 0.258 0.293 0.320 0.342 0.365 0.379 0.417 0.450 + 0.468 0.485 0.509 0.513 0.519 0.532 0.537 0.587 + 0.602 0.606 0.617 0.660 0.768 0.785 0.849 0.895 + 0.906 0.923 0.986 1.004 1.016 1.041 1.093 1.099 + 1.106 1.144 1.173 1.210 1.238 1.247 1.261 1.285 + 1.302 1.333 1.353 1.377 1.389 1.414 1.453 1.491 + 1.560 1.566 1.606 1.624 1.687 1.740 1.833 1.864 + 2.205 2.254 2.307 2.361 2.401 2.459 2.499 2.550 + 2.606 2.642 2.668 2.685 2.797 2.832 2.840 2.867 + 2.876 2.917 2.944 2.973 3.004 3.033 3.051 3.053 + 3.095 3.117 3.145 3.203 3.227 3.252 3.280 3.295 + 3.335 3.352 3.364 3.405 3.420 3.441 3.465 3.475 + 3.500 3.542 3.556 3.581 3.633 3.662 3.674 3.718 + 3.737 3.755 3.808 3.842 3.853 3.881 3.898 3.915 + 3.959 3.986 4.019 4.036 4.055 4.067 4.102 4.136 + 4.143 4.177 4.205 4.243 4.269 4.297 4.338 4.348 + 4.394 4.456 4.480 4.660 4.699 4.715 4.794 4.809 + 4.841 4.885 4.901 4.932 4.966 5.045 5.096 5.118 + 5.149 5.204 5.261 5.303 5.347 5.381 5.396 5.440 + 5.504 5.551 5.669 5.740 5.747 5.806 5.828 5.867 + 6.031 6.069 6.140 6.725 11.833 12.730 13.418 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.822 -0.696 -0.569 -0.507 + -0.477 -0.473 -0.424 -0.393 -0.305 + -- Virtual -- + 0.066 0.105 0.113 0.117 0.140 0.157 0.183 0.225 + 0.258 0.293 0.320 0.342 0.365 0.379 0.417 0.450 + 0.468 0.485 0.509 0.513 0.519 0.532 0.537 0.587 + 0.602 0.606 0.617 0.660 0.768 0.785 0.849 0.895 + 0.906 0.923 0.986 1.004 1.016 1.041 1.093 1.099 + 1.106 1.144 1.173 1.210 1.238 1.247 1.261 1.285 + 1.302 1.333 1.353 1.377 1.389 1.414 1.453 1.491 + 1.560 1.566 1.606 1.624 1.687 1.740 1.833 1.864 + 2.205 2.254 2.307 2.361 2.401 2.459 2.499 2.550 + 2.606 2.642 2.668 2.685 2.797 2.832 2.840 2.867 + 2.876 2.917 2.944 2.973 3.004 3.033 3.051 3.053 + 3.095 3.117 3.145 3.203 3.227 3.252 3.280 3.295 + 3.335 3.352 3.364 3.405 3.420 3.441 3.465 3.475 + 3.500 3.542 3.556 3.581 3.633 3.662 3.674 3.718 + 3.737 3.755 3.808 3.842 3.853 3.881 3.898 3.915 + 3.959 3.986 4.019 4.036 4.055 4.067 4.102 4.136 + 4.143 4.177 4.205 4.243 4.269 4.297 4.338 4.348 + 4.394 4.456 4.480 4.660 4.699 4.715 4.794 4.809 + 4.841 4.885 4.901 4.932 4.966 5.045 5.096 5.118 + 5.149 5.204 5.261 5.303 5.347 5.381 5.396 5.440 + 5.504 5.551 5.669 5.740 5.747 5.806 5.828 5.867 + 6.031 6.069 6.140 6.725 11.833 12.730 13.418 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328033 0.000000 + 2 C -0.121410 0.000000 + 3 N -0.425620 0.000000 + 4 H 0.096531 0.000000 + 5 H 0.103488 0.000000 + 6 H 0.101486 0.000000 + 7 H 0.118738 0.000000 + 8 H 0.110269 0.000000 + 9 H 0.168705 0.000000 + 10 H 0.175846 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0064 Y -0.7436 Z 0.2769 + Tot 1.2816 + Quadrupole Moments (Debye-Ang) + XX -24.4242 XY 2.1459 YY -20.1083 + XZ -0.2402 YZ -0.0648 ZZ -19.2124 + Octopole Moments (Debye-Ang^2) + XXX 4.3289 XXY -2.8038 XYY -1.9720 + YYY -1.6122 XXZ -0.5309 XYZ 0.2589 + YYZ 0.2297 XZZ -2.8973 YZZ -0.4885 + ZZZ 2.5971 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.1504 XXXY 15.8034 XXYY -36.6016 + XYYY 9.5252 YYYY -54.4635 XXXZ 14.4658 + XXYZ 0.4755 XYYZ 4.3752 YYYZ 4.9857 + XXZZ -37.4728 XYZZ 1.9906 YYZZ -18.0905 + XZZZ 10.8847 YZZZ 3.6703 ZZZZ -47.3615 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0066688 -0.0044967 0.0028850 -0.0045382 0.0015085 -0.0027200 + 2 0.0146644 -0.0130015 0.0067394 -0.0084384 0.0003776 -0.0010419 + 3 0.0089506 -0.0148462 0.0085380 -0.0053188 -0.0031063 0.0032826 + 7 8 9 10 + 1 0.0040170 -0.0035581 0.0008457 -0.0006119 + 2 0.0025934 -0.0022125 0.0006657 -0.0003461 + 3 -0.0015548 0.0037523 -0.0004454 0.0007480 + Max gradient component = 1.485E-02 + RMS gradient = 6.019E-03 + Gradient time: CPU 6.00 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2319588431 -0.2831029178 -0.0983260114 + 2 C -0.0857590415 0.4650665610 -0.3303563745 + 3 N -1.2411343094 -0.0454185652 0.4041210777 + 4 H 1.1827120369 -0.8478106653 0.8328019793 + 5 H 2.1181723108 0.3472361419 -0.1558540512 + 6 H 1.3362669177 -1.0698979765 -0.8466941649 + 7 H -0.2946400964 0.5459701874 -1.3970613660 + 8 H 0.0146136912 1.4864501634 0.0378323063 + 9 H -1.4136760646 -1.0128227154 0.1558068123 + 10 H -1.0445174348 -0.0372726806 1.3980875328 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147467331 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -20.150 -20.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.952609 0.045000 0.064082 0.072027 0.076182 0.081319 + 0.082409 0.114840 0.145589 0.160000 0.165054 0.220269 + 0.292183 0.347464 0.347961 0.348013 0.348509 0.351204 + 0.368331 0.453935 0.454479 1.052958 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00007416 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079131 + Step Taken. Stepsize is 0.091467 + + Maximum Tolerance Cnvgd? + Gradient 0.009907 0.000300 NO + Displacement 0.066198 0.001200 NO + Energy change 0.002738 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.082649 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2325903361 -0.2857883784 -0.0975888521 + 2 C -0.0861879415 0.4648085041 -0.3280832568 + 3 N -1.2447442944 -0.0446521261 0.4031407782 + 4 H 1.1868789345 -0.8572054945 0.8295727269 + 5 H 2.1126854217 0.3510465921 -0.1401839376 + 6 H 1.3537323649 -1.0622652117 -0.8571276318 + 7 H -0.3126027020 0.5377631584 -1.3906587975 + 8 H 0.0307330549 1.4908079019 0.0260177428 + 9 H -1.4248410018 -1.0124585444 0.1594971189 + 10 H -1.0442473192 -0.0336588685 1.3957718494 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8235406689 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.534829 + N ( 3) 2.538910 1.461674 + H ( 4) 1.090062 2.169928 2.599015 + H ( 5) 1.087171 2.209817 3.424049 1.804832 + H ( 6) 1.092928 2.164535 3.062008 1.707292 1.757119 + H ( 7) 2.176669 1.088877 2.103761 3.020565 2.735064 2.370953 + H ( 8) 2.148496 1.091665 2.031428 2.737799 2.379329 3.008065 + H ( 9) 2.766963 2.052327 1.014123 2.700775 3.803031 2.959134 + H ( 10) 2.734536 2.034213 1.012737 2.444736 3.531768 3.447302 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741593 + H ( 9) 2.458301 2.898768 + H ( 10) 2.937009 2.314262 1.622121 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000014 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 7.60E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0712023066 3.47E-02 + 2 -134.9317491738 1.34E-02 + 3 -135.0965456778 3.97E-03 + 4 -135.1183608437 2.86E-03 + 5 -135.1476941156 2.89E-04 + 6 -135.1479990234 5.83E-05 + 7 -135.1480137704 8.48E-06 + 8 -135.1480141132 3.13E-06 + 9 -135.1480141511 8.80E-07 + 10 -135.1480141551 1.14E-07 + 11 -135.1480141552 2.95E-08 + 12 -135.1480141552 6.97E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 25.08 s + SCF energy in the final basis set = -135.1480141552 + Total energy in the final basis set = -135.1480141552 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.696 -0.568 -0.507 + -0.476 -0.474 -0.424 -0.393 -0.304 + -- Virtual -- + 0.066 0.105 0.113 0.116 0.140 0.157 0.184 0.225 + 0.258 0.294 0.322 0.340 0.365 0.380 0.417 0.451 + 0.468 0.484 0.509 0.512 0.519 0.531 0.536 0.586 + 0.600 0.605 0.617 0.659 0.771 0.785 0.852 0.893 + 0.908 0.923 0.986 1.004 1.016 1.040 1.094 1.099 + 1.105 1.143 1.170 1.212 1.239 1.245 1.264 1.285 + 1.303 1.333 1.349 1.375 1.387 1.413 1.454 1.494 + 1.558 1.566 1.604 1.624 1.687 1.740 1.830 1.863 + 2.204 2.253 2.304 2.365 2.396 2.460 2.499 2.546 + 2.602 2.645 2.667 2.681 2.797 2.834 2.842 2.862 + 2.877 2.921 2.944 2.973 3.006 3.032 3.048 3.049 + 3.091 3.117 3.146 3.200 3.229 3.251 3.282 3.300 + 3.336 3.352 3.359 3.401 3.421 3.442 3.467 3.477 + 3.501 3.543 3.554 3.581 3.631 3.658 3.670 3.715 + 3.736 3.756 3.803 3.841 3.857 3.880 3.895 3.918 + 3.956 3.982 4.018 4.036 4.055 4.069 4.106 4.136 + 4.140 4.168 4.203 4.244 4.271 4.298 4.337 4.348 + 4.395 4.452 4.475 4.657 4.705 4.717 4.788 4.813 + 4.836 4.892 4.903 4.935 4.959 5.043 5.086 5.115 + 5.138 5.205 5.261 5.301 5.352 5.378 5.393 5.430 + 5.505 5.550 5.667 5.740 5.752 5.803 5.825 5.866 + 6.033 6.067 6.135 6.724 11.791 12.722 13.414 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.696 -0.568 -0.507 + -0.476 -0.474 -0.424 -0.393 -0.304 + -- Virtual -- + 0.066 0.105 0.113 0.116 0.140 0.157 0.184 0.225 + 0.258 0.294 0.322 0.340 0.365 0.380 0.417 0.451 + 0.468 0.484 0.509 0.512 0.519 0.531 0.536 0.586 + 0.600 0.605 0.617 0.659 0.771 0.785 0.852 0.893 + 0.908 0.923 0.986 1.004 1.016 1.040 1.094 1.099 + 1.105 1.143 1.170 1.212 1.239 1.245 1.264 1.285 + 1.303 1.333 1.349 1.375 1.387 1.413 1.454 1.494 + 1.558 1.566 1.604 1.624 1.687 1.740 1.830 1.863 + 2.204 2.253 2.304 2.365 2.396 2.460 2.499 2.546 + 2.602 2.645 2.667 2.681 2.797 2.834 2.842 2.862 + 2.877 2.921 2.944 2.973 3.006 3.032 3.048 3.049 + 3.091 3.117 3.146 3.200 3.229 3.251 3.282 3.300 + 3.336 3.352 3.359 3.401 3.421 3.442 3.467 3.477 + 3.501 3.543 3.554 3.581 3.631 3.658 3.670 3.715 + 3.736 3.756 3.803 3.841 3.857 3.880 3.895 3.918 + 3.956 3.982 4.018 4.036 4.055 4.069 4.106 4.136 + 4.140 4.168 4.203 4.244 4.271 4.298 4.337 4.348 + 4.395 4.452 4.475 4.657 4.705 4.717 4.788 4.813 + 4.836 4.892 4.903 4.935 4.959 5.043 5.086 5.115 + 5.138 5.205 5.261 5.301 5.352 5.378 5.393 5.430 + 5.505 5.550 5.667 5.740 5.752 5.803 5.825 5.866 + 6.033 6.067 6.135 6.724 11.791 12.722 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327984 0.000000 + 2 C -0.121781 0.000000 + 3 N -0.425544 0.000000 + 4 H 0.096961 0.000000 + 5 H 0.103475 0.000000 + 6 H 0.101170 0.000000 + 7 H 0.118910 0.000000 + 8 H 0.110295 0.000000 + 9 H 0.169943 0.000000 + 10 H 0.174555 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0052 Y -0.7454 Z 0.2774 + Tot 1.2818 + Quadrupole Moments (Debye-Ang) + XX -24.3915 XY 2.1785 YY -20.0937 + XZ -0.2013 YZ -0.0661 ZZ -19.2434 + Octopole Moments (Debye-Ang^2) + XXX 4.2898 XXY -2.9036 XYY -1.9309 + YYY -1.5482 XXZ -0.5442 XYZ 0.2964 + YYZ 0.2202 XZZ -2.8582 YZZ -0.5088 + ZZZ 2.5505 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.8780 XXXY 15.9537 XXYY -36.6230 + XYYY 9.7025 YYYY -54.4556 XXXZ 14.5139 + XXYZ 0.4844 XYYZ 4.3586 YYYZ 4.8863 + XXZZ -37.5363 XYZZ 1.9562 YYZZ -18.0869 + XZZZ 10.9198 YZZZ 3.7039 ZZZZ -47.3599 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0067146 -0.0039337 0.0016168 -0.0036436 0.0003757 -0.0018044 + 2 0.0148861 -0.0106863 0.0045416 -0.0079463 -0.0003051 -0.0019074 + 3 0.0102491 -0.0127634 0.0061103 -0.0049535 -0.0028488 0.0019206 + 7 8 9 10 + 1 0.0020102 -0.0013130 -0.0001921 0.0001695 + 2 0.0022995 -0.0008406 -0.0001369 0.0000955 + 3 -0.0004462 0.0027366 0.0001149 -0.0001197 + Max gradient component = 1.489E-02 + RMS gradient = 5.368E-03 + Gradient time: CPU 6.01 s wall 6.31 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2325903361 -0.2857883784 -0.0975888521 + 2 C -0.0861879415 0.4648085041 -0.3280832568 + 3 N -1.2447442944 -0.0446521261 0.4031407782 + 4 H 1.1868789345 -0.8572054945 0.8295727269 + 5 H 2.1126854217 0.3510465921 -0.1401839376 + 6 H 1.3537323649 -1.0622652117 -0.8571276318 + 7 H -0.3126027020 0.5377631584 -1.3906587975 + 8 H 0.0307330549 1.4908079019 0.0260177428 + 9 H -1.4248410018 -1.0124585444 0.1594971189 + 10 H -1.0442473192 -0.0336588685 1.3957718494 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148014155 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -20.000 -20.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.021250 0.045010 0.072027 0.075475 0.081381 0.082240 + 0.114832 0.143185 0.159739 0.160000 0.201232 0.219961 + 0.294090 0.347489 0.347995 0.348024 0.348708 0.361409 + 0.374395 0.454102 0.458667 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00112968 + Step Taken. Stepsize is 0.223595 + + Maximum Tolerance Cnvgd? + Gradient 0.003733 0.000300 NO + Displacement 0.165901 0.001200 NO + Energy change -0.000547 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.177394 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2305099636 -0.2970140000 -0.1028923620 + 2 C -0.0857005490 0.4645607103 -0.3213784765 + 3 N -1.2477675152 -0.0380806491 0.4075939842 + 4 H 1.1864772800 -0.8760135375 0.8191945801 + 5 H 2.0995526286 0.3541302804 -0.0998016453 + 6 H 1.3887188227 -1.0403273207 -0.8898627295 + 7 H -0.3416259936 0.5116687290 -1.3778544625 + 8 H 0.0548565843 1.4994869855 -0.0023345508 + 9 H -1.4257576529 -1.0063468751 0.1657533773 + 10 H -1.0552667155 -0.0236667900 1.4019400257 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7738510284 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.536275 + N ( 3) 2.543522 1.460975 + H ( 4) 1.089690 2.171746 2.607124 + H ( 5) 1.085925 2.199232 3.408201 1.786481 + H ( 6) 1.094014 2.182149 3.104666 1.728808 1.753281 + H ( 7) 2.179704 1.088053 2.076329 3.014596 2.759998 2.375062 + H ( 8) 2.149346 1.092070 2.056450 2.756534 2.345661 3.002924 + H ( 9) 2.762441 2.048565 1.013759 2.695875 3.788038 3.006120 + H ( 10) 2.750275 2.036726 1.012911 2.468097 3.514377 3.501289 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739264 + H ( 9) 2.421247 2.915420 + H ( 10) 2.919439 2.350395 1.622061 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000014 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17833 function pairs ( 22331 Cartesian) + Smallest overlap matrix eigenvalue = 7.56E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0699564879 3.47E-02 + 2 -134.9327367543 1.34E-02 + 3 -135.0974038957 3.97E-03 + 4 -135.1191257177 2.86E-03 + 5 -135.1483941962 2.88E-04 + 6 -135.1486958824 5.82E-05 + 7 -135.1487105605 8.46E-06 + 8 -135.1487109004 3.12E-06 + 9 -135.1487109381 8.74E-07 + 10 -135.1487109421 1.09E-07 + 11 -135.1487109422 2.68E-08 + 12 -135.1487109421 5.82E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 26.49 s + SCF energy in the final basis set = -135.1487109421 + Total energy in the final basis set = -135.1487109421 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.506 + -0.477 -0.474 -0.423 -0.394 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.157 0.187 0.226 + 0.258 0.296 0.327 0.334 0.365 0.381 0.416 0.451 + 0.467 0.482 0.509 0.512 0.520 0.531 0.535 0.586 + 0.600 0.605 0.617 0.654 0.778 0.786 0.858 0.890 + 0.913 0.927 0.984 1.005 1.016 1.038 1.094 1.099 + 1.104 1.142 1.164 1.213 1.234 1.244 1.271 1.287 + 1.307 1.335 1.342 1.373 1.380 1.412 1.455 1.503 + 1.558 1.566 1.600 1.624 1.688 1.736 1.827 1.856 + 2.205 2.247 2.300 2.369 2.392 2.468 2.498 2.541 + 2.598 2.643 2.670 2.677 2.800 2.836 2.849 2.852 + 2.878 2.932 2.944 2.975 3.012 3.021 3.043 3.045 + 3.089 3.117 3.149 3.197 3.235 3.249 3.291 3.307 + 3.333 3.350 3.359 3.396 3.425 3.440 3.469 3.483 + 3.503 3.543 3.556 3.580 3.635 3.653 3.663 3.711 + 3.730 3.758 3.798 3.843 3.864 3.881 3.896 3.928 + 3.949 3.975 4.009 4.033 4.056 4.075 4.108 4.132 + 4.139 4.159 4.202 4.247 4.280 4.300 4.332 4.347 + 4.405 4.446 4.468 4.650 4.709 4.722 4.782 4.821 + 4.834 4.906 4.918 4.940 4.946 5.041 5.071 5.100 + 5.134 5.207 5.269 5.302 5.357 5.376 5.384 5.416 + 5.508 5.552 5.666 5.736 5.758 5.807 5.817 5.864 + 6.040 6.066 6.130 6.723 11.720 12.720 13.455 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.506 + -0.477 -0.474 -0.423 -0.394 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.157 0.187 0.226 + 0.258 0.296 0.327 0.334 0.365 0.381 0.416 0.451 + 0.467 0.482 0.509 0.512 0.520 0.531 0.535 0.586 + 0.600 0.605 0.617 0.654 0.778 0.786 0.858 0.890 + 0.913 0.927 0.984 1.005 1.016 1.038 1.094 1.099 + 1.104 1.142 1.164 1.213 1.234 1.244 1.271 1.287 + 1.307 1.335 1.342 1.373 1.380 1.412 1.455 1.503 + 1.558 1.566 1.600 1.624 1.688 1.736 1.827 1.856 + 2.205 2.247 2.300 2.369 2.392 2.468 2.498 2.541 + 2.598 2.643 2.670 2.677 2.800 2.836 2.849 2.852 + 2.878 2.932 2.944 2.975 3.012 3.021 3.043 3.045 + 3.089 3.117 3.149 3.197 3.235 3.249 3.291 3.307 + 3.333 3.350 3.359 3.396 3.425 3.440 3.469 3.483 + 3.503 3.543 3.556 3.580 3.635 3.653 3.663 3.711 + 3.730 3.758 3.798 3.843 3.864 3.881 3.896 3.928 + 3.949 3.975 4.009 4.033 4.056 4.075 4.108 4.132 + 4.139 4.159 4.202 4.247 4.280 4.300 4.332 4.347 + 4.405 4.446 4.468 4.650 4.709 4.722 4.782 4.821 + 4.834 4.906 4.918 4.940 4.946 5.041 5.071 5.100 + 5.134 5.207 5.269 5.302 5.357 5.376 5.384 5.416 + 5.508 5.552 5.666 5.736 5.758 5.807 5.817 5.864 + 6.040 6.066 6.130 6.723 11.720 12.720 13.455 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327438 0.000000 + 2 C -0.122430 0.000000 + 3 N -0.424967 0.000000 + 4 H 0.097116 0.000000 + 5 H 0.102304 0.000000 + 6 H 0.101970 0.000000 + 7 H 0.118077 0.000000 + 8 H 0.111374 0.000000 + 9 H 0.171082 0.000000 + 10 H 0.172913 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0061 Y -0.7413 Z 0.2860 + Tot 1.2820 + Quadrupole Moments (Debye-Ang) + XX -24.3691 XY 2.1958 YY -20.0940 + XZ -0.1780 YZ -0.0264 ZZ -19.2420 + Octopole Moments (Debye-Ang^2) + XXX 4.2489 XXY -2.9927 XYY -1.8518 + YYY -1.3474 XXZ -0.5104 XYZ 0.3812 + YYZ 0.1805 XZZ -2.8108 YZZ -0.5695 + ZZZ 2.5126 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.7479 XXXY 16.1944 XXYY -36.6883 + XYYY 10.2065 YYYY -54.4147 XXXZ 14.8639 + XXYZ 0.5755 XYYZ 4.4050 YYYZ 4.6026 + XXZZ -37.3980 XYZZ 1.9566 YYZZ -18.1336 + XZZZ 11.0504 YZZZ 3.7317 ZZZZ -47.4509 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0043118 -0.0024871 0.0005324 -0.0022808 -0.0009002 0.0002297 + 2 0.0108395 -0.0065886 0.0018999 -0.0052857 -0.0007845 -0.0018645 + 3 0.0087044 -0.0071253 0.0022567 -0.0034662 -0.0016983 -0.0003172 + 7 8 9 10 + 1 -0.0004925 0.0010727 -0.0002566 0.0002706 + 2 0.0011478 0.0003999 -0.0000979 0.0003340 + 3 0.0009590 0.0006465 0.0002772 -0.0002367 + Max gradient component = 1.084E-02 + RMS gradient = 3.554E-03 + Gradient time: CPU 5.98 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2305099636 -0.2970140000 -0.1028923620 + 2 C -0.0857005490 0.4645607103 -0.3213784765 + 3 N -1.2477675152 -0.0380806491 0.4075939842 + 4 H 1.1864772800 -0.8760135375 0.8191945801 + 5 H 2.0995526286 0.3541302804 -0.0998016453 + 6 H 1.3887188227 -1.0403273207 -0.8898627295 + 7 H -0.3416259936 0.5116687290 -1.3778544625 + 8 H 0.0548565843 1.4994869855 -0.0023345508 + 9 H -1.4257576529 -1.0063468751 0.1657533773 + 10 H -1.0552667155 -0.0236667900 1.4019400257 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148710942 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -20.000 -20.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015237 0.045064 0.072027 0.075327 0.081402 0.082532 + 0.114848 0.148442 0.159925 0.160000 0.161321 0.207286 + 0.220878 0.294204 0.347588 0.348010 0.348116 0.348708 + 0.366776 0.380251 0.454108 0.458888 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00020842 + Step Taken. Stepsize is 0.100783 + + Maximum Tolerance Cnvgd? + Gradient 0.001792 0.000300 NO + Displacement 0.072699 0.001200 NO + Energy change -0.000697 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.077220 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2286229697 -0.3027748151 -0.1072758232 + 2 C -0.0851532039 0.4658565798 -0.3195496350 + 3 N -1.2467984211 -0.0350184206 0.4115731807 + 4 H 1.1824719058 -0.8840225190 0.8133388897 + 5 H 2.0961875723 0.3520847063 -0.0778878942 + 6 H 1.3976400507 -1.0275250452 -0.9063191159 + 7 H -0.3454392978 0.4986203313 -1.3765144800 + 8 H 0.0558322337 1.5040909257 -0.0145764883 + 9 H -1.4217892080 -1.0042114686 0.1710047948 + 10 H -1.0575777481 -0.0187027419 1.4065643120 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7651590784 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.536835 + N ( 3) 2.543346 1.461108 + H ( 4) 1.089729 2.170826 2.604530 + H ( 5) 1.087370 2.197633 3.400732 1.776829 + H ( 6) 1.091925 2.184757 3.116884 1.738998 1.754306 + H ( 7) 2.175057 1.089035 2.072312 3.006937 2.769376 2.364007 + H ( 8) 2.156106 1.091245 2.060900 2.767281 2.343966 3.000789 + H ( 9) 2.755746 2.046543 1.013820 2.684998 3.778577 3.018336 + H ( 10) 2.756651 2.039578 1.012955 2.473564 3.505327 3.520688 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739789 + H ( 9) 2.410778 2.917085 + H ( 10) 2.918954 2.361826 1.621877 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000014 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.52E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0693185311 3.47E-02 + 2 -134.9329585358 1.34E-02 + 3 -135.0975764523 3.97E-03 + 4 -135.1192571832 2.86E-03 + 5 -135.1485285516 2.88E-04 + 6 -135.1488299289 5.81E-05 + 7 -135.1488445847 8.46E-06 + 8 -135.1488449242 3.13E-06 + 9 -135.1488449621 8.72E-07 + 10 -135.1488449661 1.08E-07 + 11 -135.1488449661 2.61E-08 + 12 -135.1488449660 5.40E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 26.17 s + SCF energy in the final basis set = -135.1488449660 + Total energy in the final basis set = -135.1488449660 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.505 + -0.478 -0.474 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.156 0.188 0.227 + 0.258 0.297 0.329 0.332 0.365 0.381 0.416 0.451 + 0.466 0.482 0.509 0.512 0.521 0.531 0.535 0.586 + 0.600 0.605 0.615 0.652 0.779 0.787 0.860 0.889 + 0.916 0.930 0.983 1.006 1.016 1.038 1.093 1.098 + 1.105 1.142 1.163 1.209 1.231 1.245 1.274 1.288 + 1.309 1.335 1.340 1.374 1.379 1.412 1.456 1.505 + 1.558 1.566 1.598 1.625 1.688 1.733 1.825 1.851 + 2.206 2.244 2.299 2.371 2.393 2.473 2.498 2.538 + 2.597 2.641 2.671 2.677 2.802 2.833 2.850 2.852 + 2.878 2.936 2.945 2.977 3.014 3.017 3.041 3.044 + 3.090 3.115 3.151 3.197 3.234 3.249 3.296 3.308 + 3.331 3.349 3.359 3.396 3.426 3.438 3.469 3.483 + 3.502 3.543 3.561 3.578 3.638 3.652 3.661 3.708 + 3.731 3.757 3.798 3.845 3.864 3.881 3.898 3.933 + 3.947 3.974 4.002 4.031 4.058 4.077 4.105 4.130 + 4.139 4.158 4.203 4.248 4.283 4.300 4.331 4.346 + 4.409 4.445 4.466 4.644 4.708 4.723 4.786 4.822 + 4.834 4.906 4.928 4.939 4.942 5.039 5.069 5.094 + 5.136 5.211 5.273 5.301 5.352 5.376 5.382 5.414 + 5.508 5.554 5.666 5.736 5.754 5.808 5.815 5.863 + 6.040 6.066 6.129 6.722 11.691 12.720 13.477 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.505 + -0.478 -0.474 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.156 0.188 0.227 + 0.258 0.297 0.329 0.332 0.365 0.381 0.416 0.451 + 0.466 0.482 0.509 0.512 0.521 0.531 0.535 0.586 + 0.600 0.605 0.615 0.652 0.779 0.787 0.860 0.889 + 0.916 0.930 0.983 1.006 1.016 1.038 1.093 1.098 + 1.105 1.142 1.163 1.209 1.231 1.245 1.274 1.288 + 1.309 1.335 1.340 1.374 1.379 1.412 1.456 1.505 + 1.558 1.566 1.598 1.625 1.688 1.733 1.825 1.851 + 2.206 2.244 2.299 2.371 2.393 2.473 2.498 2.538 + 2.597 2.641 2.671 2.677 2.802 2.833 2.850 2.852 + 2.878 2.936 2.945 2.977 3.014 3.017 3.041 3.044 + 3.090 3.115 3.151 3.197 3.234 3.249 3.296 3.308 + 3.331 3.349 3.359 3.396 3.426 3.438 3.469 3.483 + 3.502 3.543 3.561 3.578 3.638 3.652 3.661 3.708 + 3.731 3.757 3.798 3.845 3.864 3.881 3.898 3.933 + 3.947 3.974 4.002 4.031 4.058 4.077 4.105 4.130 + 4.139 4.158 4.203 4.248 4.283 4.300 4.331 4.346 + 4.409 4.445 4.466 4.644 4.708 4.723 4.786 4.822 + 4.834 4.906 4.928 4.939 4.942 5.039 5.069 5.094 + 5.136 5.211 5.273 5.301 5.352 5.376 5.382 5.414 + 5.508 5.554 5.666 5.736 5.754 5.808 5.815 5.863 + 6.040 6.066 6.129 6.722 11.691 12.720 13.477 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327202 0.000000 + 2 C -0.122703 0.000000 + 3 N -0.424798 0.000000 + 4 H 0.096781 0.000000 + 5 H 0.101301 0.000000 + 6 H 0.103269 0.000000 + 7 H 0.116997 0.000000 + 8 H 0.112640 0.000000 + 9 H 0.171148 0.000000 + 10 H 0.172566 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0087 Y -0.7371 Z 0.2891 + Tot 1.2824 + Quadrupole Moments (Debye-Ang) + XX -24.3839 XY 2.1885 YY -20.0978 + XZ -0.1756 YZ 0.0010 ZZ -19.2205 + Octopole Moments (Debye-Ang^2) + XXX 4.2289 XXY -3.0077 XYY -1.8532 + YYY -1.2530 XXZ -0.4711 XYZ 0.4228 + YYZ 0.1726 XZZ -2.7739 YZZ -0.6037 + ZZZ 2.5024 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.7376 XXXY 16.2687 XXYY -36.7048 + XYYY 10.4060 YYYY -54.4019 XXXZ 15.1388 + XXYZ 0.6353 XYYZ 4.4380 YYYZ 4.5034 + XXZZ -37.3116 XYZZ 1.9749 YYZZ -18.1865 + XZZZ 11.1229 YZZZ 3.7693 ZZZZ -47.5786 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0026202 -0.0016001 0.0006055 -0.0017471 -0.0004567 0.0004260 + 2 0.0067260 -0.0042871 0.0015197 -0.0037540 -0.0003786 -0.0006949 + 3 0.0057262 -0.0045124 0.0018685 -0.0024882 -0.0006908 -0.0003677 + 7 8 9 10 + 1 -0.0005399 0.0008181 -0.0001344 0.0000084 + 2 0.0004733 0.0003505 -0.0001969 0.0002420 + 3 0.0004609 -0.0000149 0.0001868 -0.0001685 + Max gradient component = 6.726E-03 + RMS gradient = 2.302E-03 + Gradient time: CPU 6.01 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2286229697 -0.3027748151 -0.1072758232 + 2 C -0.0851532039 0.4658565798 -0.3195496350 + 3 N -1.2467984211 -0.0350184206 0.4115731807 + 4 H 1.1824719058 -0.8840225190 0.8133388897 + 5 H 2.0961875723 0.3520847063 -0.0778878942 + 6 H 1.3976400507 -1.0275250452 -0.9063191159 + 7 H -0.3454392978 0.4986203313 -1.3765144800 + 8 H 0.0558322337 1.5040909257 -0.0145764883 + 9 H -1.4217892080 -1.0042114686 0.1710047948 + 10 H -1.0575777481 -0.0187027419 1.4065643120 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148844966 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -20.000 -20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013670 0.045122 0.072041 0.075041 0.081244 0.081945 + 0.114847 0.140769 0.158818 0.159941 0.160000 0.160246 + 0.192209 0.220373 0.294170 0.347075 0.347955 0.348214 + 0.348666 0.353960 0.371417 0.454135 0.457825 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004207 + Step Taken. Stepsize is 0.036471 + + Maximum Tolerance Cnvgd? + Gradient 0.001119 0.000300 NO + Displacement 0.023547 0.001200 NO + Energy change -0.000134 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.029706 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2279302960 -0.3048742282 -0.1094203371 + 2 C -0.0850254513 0.4665045576 -0.3192998970 + 3 N -1.2460423392 -0.0333951786 0.4136074690 + 4 H 1.1808392717 -0.8862580428 0.8111925061 + 5 H 2.0958661948 0.3506397219 -0.0691379967 + 6 H 1.3980367136 -1.0228472232 -0.9122977309 + 7 H -0.3434129397 0.4930301600 -1.3774460631 + 8 H 0.0520522719 1.5055904764 -0.0180460096 + 9 H -1.4198617686 -1.0025653640 0.1726038449 + 10 H -1.0563853961 -0.0174273462 1.4086019550 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7670807613 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537182 + N ( 3) 2.543187 1.461168 + H ( 4) 1.089841 2.170344 2.602922 + H ( 5) 1.088409 2.198248 3.398364 1.772617 + H ( 6) 1.090428 2.183870 3.119005 1.742484 1.756232 + H ( 7) 2.171097 1.089560 2.073581 3.002652 2.771647 2.355185 + H ( 8) 2.160745 1.090525 2.059090 2.771775 2.348126 3.000726 + H ( 9) 2.752656 2.044975 1.013700 2.680479 3.774910 3.019598 + H ( 10) 2.757737 2.040435 1.013034 2.473245 3.500840 3.524434 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740586 + H ( 9) 2.407946 2.914399 + H ( 10) 2.920781 2.362952 1.621821 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000015 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.49E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0693578912 3.47E-02 + 2 -134.9330317895 1.34E-02 + 3 -135.0976302338 3.97E-03 + 4 -135.1192894710 2.86E-03 + 5 -135.1485518199 2.88E-04 + 6 -135.1488536649 5.81E-05 + 7 -135.1488682901 8.46E-06 + 8 -135.1488686292 3.13E-06 + 9 -135.1488686673 8.71E-07 + 10 -135.1488686712 1.08E-07 + 11 -135.1488686713 2.61E-08 + 12 -135.1488686711 5.35E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.30 s wall 28.78 s + SCF energy in the final basis set = -135.1488686711 + Total energy in the final basis set = -135.1488686711 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.478 -0.474 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.156 0.189 0.227 + 0.257 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.509 0.512 0.521 0.531 0.535 0.586 + 0.600 0.606 0.614 0.651 0.779 0.788 0.860 0.889 + 0.917 0.932 0.982 1.006 1.016 1.037 1.092 1.098 + 1.105 1.142 1.163 1.207 1.230 1.245 1.276 1.289 + 1.309 1.335 1.340 1.374 1.379 1.411 1.456 1.505 + 1.559 1.565 1.598 1.625 1.688 1.732 1.824 1.850 + 2.207 2.243 2.299 2.371 2.394 2.476 2.498 2.538 + 2.597 2.640 2.671 2.678 2.803 2.832 2.849 2.852 + 2.879 2.938 2.944 2.979 3.012 3.018 3.040 3.043 + 3.092 3.114 3.151 3.197 3.233 3.250 3.299 3.307 + 3.331 3.349 3.360 3.396 3.426 3.438 3.468 3.483 + 3.502 3.543 3.563 3.577 3.639 3.652 3.660 3.706 + 3.732 3.756 3.799 3.846 3.863 3.881 3.899 3.933 + 3.947 3.973 3.999 4.030 4.059 4.078 4.103 4.128 + 4.139 4.159 4.203 4.248 4.284 4.301 4.331 4.345 + 4.410 4.446 4.466 4.642 4.707 4.722 4.789 4.821 + 4.835 4.906 4.930 4.936 4.944 5.039 5.069 5.093 + 5.137 5.214 5.274 5.301 5.347 5.375 5.382 5.413 + 5.509 5.554 5.667 5.737 5.752 5.808 5.815 5.863 + 6.040 6.066 6.129 6.722 11.684 12.722 13.484 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.478 -0.474 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.156 0.189 0.227 + 0.257 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.509 0.512 0.521 0.531 0.535 0.586 + 0.600 0.606 0.614 0.651 0.779 0.788 0.860 0.889 + 0.917 0.932 0.982 1.006 1.016 1.037 1.092 1.098 + 1.105 1.142 1.163 1.207 1.230 1.245 1.276 1.289 + 1.309 1.335 1.340 1.374 1.379 1.411 1.456 1.505 + 1.559 1.565 1.598 1.625 1.688 1.732 1.824 1.850 + 2.207 2.243 2.299 2.371 2.394 2.476 2.498 2.538 + 2.597 2.640 2.671 2.678 2.803 2.832 2.849 2.852 + 2.879 2.938 2.944 2.979 3.012 3.018 3.040 3.043 + 3.092 3.114 3.151 3.197 3.233 3.250 3.299 3.307 + 3.331 3.349 3.360 3.396 3.426 3.438 3.468 3.483 + 3.502 3.543 3.563 3.577 3.639 3.652 3.660 3.706 + 3.732 3.756 3.799 3.846 3.863 3.881 3.899 3.933 + 3.947 3.973 3.999 4.030 4.059 4.078 4.103 4.128 + 4.139 4.159 4.203 4.248 4.284 4.301 4.331 4.345 + 4.410 4.446 4.466 4.642 4.707 4.722 4.789 4.821 + 4.835 4.906 4.930 4.936 4.944 5.039 5.069 5.093 + 5.137 5.214 5.274 5.301 5.347 5.375 5.382 5.413 + 5.509 5.554 5.667 5.737 5.752 5.808 5.815 5.863 + 6.040 6.066 6.129 6.722 11.684 12.722 13.484 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327135 0.000000 + 2 C -0.122932 0.000000 + 3 N -0.424585 0.000000 + 4 H 0.096489 0.000000 + 5 H 0.100942 0.000000 + 6 H 0.103963 0.000000 + 7 H 0.116457 0.000000 + 8 H 0.113298 0.000000 + 9 H 0.170951 0.000000 + 10 H 0.172552 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0108 Y -0.7369 Z 0.2888 + Tot 1.2838 + Quadrupole Moments (Debye-Ang) + XX -24.3977 XY 2.1829 YY -20.1038 + XZ -0.1693 YZ 0.0155 ZZ -19.2068 + Octopole Moments (Debye-Ang^2) + XXX 4.2228 XXY -3.0110 XYY -1.8608 + YYY -1.2243 XXZ -0.4553 XYZ 0.4385 + YYZ 0.1711 XZZ -2.7505 YZZ -0.6228 + ZZZ 2.4976 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.6490 XXXY 16.3176 XXYY -36.7145 + XYYY 10.4700 YYYY -54.3844 XXXZ 15.2963 + XXYZ 0.6564 XYYZ 4.4545 YYYZ 4.4766 + XXZZ -37.2957 XYZZ 1.9950 YYZZ -18.2110 + XZZZ 11.1569 YZZZ 3.7781 ZZZZ -47.6464 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0020515 -0.0013426 0.0006857 -0.0015264 -0.0000339 0.0001687 + 2 0.0046938 -0.0034375 0.0016490 -0.0031299 -0.0000636 -0.0000251 + 3 0.0038547 -0.0037260 0.0021128 -0.0020559 -0.0000692 -0.0000830 + 7 8 9 10 + 1 -0.0001365 0.0001759 0.0000479 -0.0000904 + 2 0.0001250 0.0000638 -0.0000576 0.0001822 + 3 0.0000362 -0.0000591 0.0000649 -0.0000756 + Max gradient component = 4.694E-03 + RMS gradient = 1.759E-03 + Gradient time: CPU 5.95 s wall 6.91 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2279302960 -0.3048742282 -0.1094203371 + 2 C -0.0850254513 0.4665045576 -0.3192998970 + 3 N -1.2460423392 -0.0333951786 0.4136074690 + 4 H 1.1808392717 -0.8862580428 0.8111925061 + 5 H 2.0958661948 0.3506397219 -0.0691379967 + 6 H 1.3980367136 -1.0228472232 -0.9122977309 + 7 H -0.3434129397 0.4930301600 -1.3774460631 + 8 H 0.0520522719 1.5055904764 -0.0180460096 + 9 H -1.4198617686 -1.0025653640 0.1726038449 + 10 H -1.0563853961 -0.0174273462 1.4086019550 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148868671 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -20.000 -20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014509 0.042676 0.071906 0.074418 0.079271 0.081518 + 0.114776 0.133131 0.157657 0.159962 0.160088 0.160257 + 0.187925 0.220441 0.294135 0.344995 0.347819 0.348173 + 0.348664 0.351192 0.371901 0.454173 0.457192 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000281 + Step Taken. Stepsize is 0.007297 + + Maximum Tolerance Cnvgd? + Gradient 0.000204 0.000300 YES + Displacement 0.003300 0.001200 NO + Energy change -0.000024 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006150 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2279457840 -0.3047781129 -0.1096442277 + 2 C -0.0850172995 0.4666017865 -0.3195411726 + 3 N -1.2458223899 -0.0330355212 0.4140932020 + 4 H 1.1806787849 -0.8855801314 0.8113950671 + 5 H 2.0960418399 0.3507263361 -0.0686616081 + 6 H 1.3971375008 -1.0229983866 -0.9121384920 + 7 H -0.3424103681 0.4923338896 -1.3779749814 + 8 H 0.0510669062 1.5056309906 -0.0181090693 + 9 H -1.4206697349 -1.0017351219 0.1720060694 + 10 H -1.0549541702 -0.0187681958 1.4089329532 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7677601078 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537191 + N ( 3) 2.543162 1.461275 + H ( 4) 1.089898 2.170115 2.602420 + H ( 5) 1.088557 2.198496 3.398291 1.772242 + H ( 6) 1.090167 2.183315 3.118358 1.742500 1.756997 + H ( 7) 2.170269 1.089585 2.074530 3.001964 2.771354 2.353564 + H ( 8) 2.161250 1.090395 2.058207 2.771640 2.349103 3.000860 + H ( 9) 2.753224 2.044896 1.013685 2.681292 3.775491 3.019248 + H ( 10) 2.756721 2.040584 1.013085 2.471127 3.499798 3.522585 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740928 + H ( 9) 2.407764 2.913595 + H ( 10) 2.921609 2.362948 1.621715 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000015 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.49E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0693371176 3.47E-02 + 2 -134.9330310239 1.34E-02 + 3 -135.0976341857 3.97E-03 + 4 -135.1192909594 2.86E-03 + 5 -135.1485533522 2.88E-04 + 6 -135.1488556694 5.80E-05 + 7 -135.1488702868 8.46E-06 + 8 -135.1488706260 3.13E-06 + 9 -135.1488706640 8.72E-07 + 10 -135.1488706680 1.08E-07 + 11 -135.1488706681 2.61E-08 + 12 -135.1488706679 5.36E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.23 s wall 26.78 s + SCF energy in the final basis set = -135.1488706679 + Total energy in the final basis set = -135.1488706679 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.478 -0.474 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.156 0.189 0.227 + 0.257 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.509 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.614 0.651 0.779 0.788 0.860 0.889 + 0.917 0.932 0.982 1.006 1.016 1.037 1.092 1.098 + 1.105 1.143 1.163 1.207 1.230 1.245 1.276 1.289 + 1.308 1.335 1.339 1.374 1.379 1.411 1.456 1.505 + 1.559 1.565 1.598 1.625 1.688 1.732 1.824 1.850 + 2.207 2.243 2.299 2.371 2.394 2.476 2.498 2.538 + 2.597 2.639 2.671 2.678 2.803 2.832 2.849 2.852 + 2.879 2.938 2.944 2.979 3.012 3.018 3.040 3.043 + 3.092 3.114 3.151 3.197 3.232 3.250 3.299 3.307 + 3.332 3.349 3.360 3.396 3.426 3.438 3.468 3.483 + 3.502 3.543 3.563 3.577 3.639 3.652 3.661 3.706 + 3.732 3.756 3.799 3.846 3.862 3.881 3.900 3.933 + 3.948 3.973 3.999 4.030 4.059 4.078 4.103 4.128 + 4.139 4.159 4.203 4.248 4.284 4.300 4.331 4.345 + 4.411 4.446 4.466 4.642 4.707 4.722 4.790 4.821 + 4.835 4.906 4.930 4.936 4.945 5.040 5.070 5.093 + 5.137 5.214 5.274 5.301 5.347 5.375 5.382 5.413 + 5.509 5.555 5.667 5.738 5.751 5.808 5.814 5.863 + 6.040 6.066 6.129 6.723 11.685 12.722 13.484 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.478 -0.474 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.156 0.189 0.227 + 0.257 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.509 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.614 0.651 0.779 0.788 0.860 0.889 + 0.917 0.932 0.982 1.006 1.016 1.037 1.092 1.098 + 1.105 1.143 1.163 1.207 1.230 1.245 1.276 1.289 + 1.308 1.335 1.339 1.374 1.379 1.411 1.456 1.505 + 1.559 1.565 1.598 1.625 1.688 1.732 1.824 1.850 + 2.207 2.243 2.299 2.371 2.394 2.476 2.498 2.538 + 2.597 2.639 2.671 2.678 2.803 2.832 2.849 2.852 + 2.879 2.938 2.944 2.979 3.012 3.018 3.040 3.043 + 3.092 3.114 3.151 3.197 3.232 3.250 3.299 3.307 + 3.332 3.349 3.360 3.396 3.426 3.438 3.468 3.483 + 3.502 3.543 3.563 3.577 3.639 3.652 3.661 3.706 + 3.732 3.756 3.799 3.846 3.862 3.881 3.900 3.933 + 3.948 3.973 3.999 4.030 4.059 4.078 4.103 4.128 + 4.139 4.159 4.203 4.248 4.284 4.300 4.331 4.345 + 4.411 4.446 4.466 4.642 4.707 4.722 4.790 4.821 + 4.835 4.906 4.930 4.936 4.945 5.040 5.070 5.093 + 5.137 5.214 5.274 5.301 5.347 5.375 5.382 5.413 + 5.509 5.555 5.667 5.738 5.751 5.808 5.814 5.863 + 6.040 6.066 6.129 6.723 11.685 12.722 13.484 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327061 0.000000 + 2 C -0.122967 0.000000 + 3 N -0.424539 0.000000 + 4 H 0.096378 0.000000 + 5 H 0.100943 0.000000 + 6 H 0.104027 0.000000 + 7 H 0.116426 0.000000 + 8 H 0.113363 0.000000 + 9 H 0.170876 0.000000 + 10 H 0.172553 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0108 Y -0.7387 Z 0.2867 + Tot 1.2844 + Quadrupole Moments (Debye-Ang) + XX -24.3986 XY 2.1863 YY -20.1075 + XZ -0.1627 YZ 0.0155 ZZ -19.2049 + Octopole Moments (Debye-Ang^2) + XXX 4.2115 XXY -3.0183 XYY -1.8605 + YYY -1.2289 XXZ -0.4623 XYZ 0.4424 + YYZ 0.1683 XZZ -2.7448 YZZ -0.6311 + ZZZ 2.4946 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.6034 XXXY 16.3360 XXYY -36.7135 + XYYY 10.4637 YYYY -54.3770 XXXZ 15.3343 + XXYZ 0.6544 XYYZ 4.4574 YYYZ 4.4835 + XXZZ -37.3099 XYZZ 2.0029 YYZZ -18.2150 + XZZZ 11.1663 YZZZ 3.7724 ZZZZ -47.6615 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0020775 -0.0013424 0.0006903 -0.0015235 0.0000326 0.0000442 + 2 0.0045228 -0.0033899 0.0017504 -0.0030934 0.0000080 0.0000451 + 3 0.0035282 -0.0038249 0.0022551 -0.0020084 0.0000492 0.0000133 + 7 8 9 10 + 1 0.0000189 0.0000332 0.0000672 -0.0000980 + 2 0.0000714 -0.0000208 -0.0000293 0.0001357 + 3 -0.0000370 0.0000097 0.0000491 -0.0000342 + Max gradient component = 4.523E-03 + RMS gradient = 1.730E-03 + Gradient time: CPU 6.02 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2279457840 -0.3047781129 -0.1096442277 + 2 C -0.0850172995 0.4666017865 -0.3195411726 + 3 N -1.2458223899 -0.0330355212 0.4140932020 + 4 H 1.1806787849 -0.8855801314 0.8113950671 + 5 H 2.0960418399 0.3507263361 -0.0686616081 + 6 H 1.3971375008 -1.0229983866 -0.9121384920 + 7 H -0.3424103681 0.4923338896 -1.3779749814 + 8 H 0.0510669062 1.5056309906 -0.0181090693 + 9 H -1.4206697349 -1.0017351219 0.1720060694 + 10 H -1.0549541702 -0.0187681958 1.4089329532 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148870668 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -20.000 -20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014443 0.017844 0.071889 0.075448 0.080791 0.081746 + 0.115140 0.150296 0.159912 0.159985 0.160041 0.162954 + 0.203798 0.220648 0.294928 0.347001 0.347886 0.348112 + 0.348669 0.367066 0.373639 0.454096 0.458449 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000212 + Step Taken. Stepsize is 0.010856 + + Maximum Tolerance Cnvgd? + Gradient 0.000108 0.000300 YES + Displacement 0.005151 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009629 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2280638464 -0.3044524904 -0.1095929383 + 2 C -0.0850534196 0.4666896636 -0.3197761434 + 3 N -1.2456004438 -0.0325056481 0.4146763678 + 4 H 1.1807709014 -0.8843924632 0.8120488164 + 5 H 2.0962087677 0.3510468545 -0.0687915942 + 6 H 1.3964360179 -1.0236646440 -0.9111828137 + 7 H -0.3421144296 0.4915946048 -1.3782735344 + 8 H 0.0505328200 1.5057350538 -0.0183778391 + 9 H -1.4225447990 -1.0002718354 0.1704137224 + 10 H -1.0527024084 -0.0213815628 1.4092136969 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7682318246 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537242 + N ( 3) 2.543193 1.461330 + H ( 4) 1.089950 2.169968 2.602094 + H ( 5) 1.088586 2.198698 3.398315 1.772066 + H ( 6) 1.090028 2.183055 3.117797 1.742250 1.757594 + H ( 7) 2.169954 1.089549 2.075003 3.001672 2.771266 2.353028 + H ( 8) 2.161407 1.090339 2.057591 2.771237 2.349603 3.001070 + H ( 9) 2.754686 2.044785 1.013679 2.683724 3.776891 3.019446 + H ( 10) 2.754777 2.040579 1.013133 2.467751 3.498406 3.519530 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741255 + H ( 9) 2.406538 2.913017 + H ( 10) 2.922014 2.363732 1.621615 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000015 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17824 function pairs ( 22322 Cartesian) + Smallest overlap matrix eigenvalue = 7.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0693238518 3.47E-02 + 2 -134.9330250452 1.34E-02 + 3 -135.0976363628 3.97E-03 + 4 -135.1192928456 2.86E-03 + 5 -135.1485544393 2.88E-04 + 6 -135.1488572191 5.80E-05 + 7 -135.1488718290 8.46E-06 + 8 -135.1488721682 3.14E-06 + 9 -135.1488722063 8.72E-07 + 10 -135.1488722103 1.08E-07 + 11 -135.1488722103 2.61E-08 + 12 -135.1488722102 5.39E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 27.19 s + SCF energy in the final basis set = -135.1488722102 + Total energy in the final basis set = -135.1488722102 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.478 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.157 0.189 0.227 + 0.257 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.614 0.651 0.779 0.788 0.860 0.889 + 0.917 0.932 0.983 1.006 1.016 1.037 1.093 1.098 + 1.105 1.143 1.163 1.207 1.230 1.245 1.276 1.289 + 1.308 1.335 1.339 1.374 1.379 1.411 1.456 1.505 + 1.559 1.566 1.598 1.625 1.688 1.732 1.824 1.850 + 2.207 2.243 2.299 2.370 2.394 2.476 2.498 2.538 + 2.597 2.639 2.671 2.678 2.803 2.832 2.849 2.852 + 2.880 2.938 2.945 2.979 3.012 3.017 3.040 3.042 + 3.092 3.114 3.151 3.197 3.232 3.251 3.299 3.307 + 3.332 3.349 3.360 3.396 3.426 3.438 3.468 3.483 + 3.502 3.543 3.563 3.577 3.639 3.652 3.661 3.706 + 3.732 3.757 3.799 3.846 3.862 3.882 3.900 3.933 + 3.948 3.972 3.999 4.031 4.059 4.078 4.103 4.128 + 4.139 4.159 4.203 4.248 4.285 4.300 4.331 4.345 + 4.411 4.446 4.467 4.643 4.707 4.721 4.790 4.821 + 4.836 4.905 4.930 4.936 4.945 5.040 5.070 5.093 + 5.137 5.214 5.274 5.301 5.346 5.375 5.383 5.413 + 5.509 5.555 5.667 5.738 5.751 5.808 5.814 5.863 + 6.040 6.065 6.129 6.723 11.686 12.722 13.483 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.478 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.157 0.189 0.227 + 0.257 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.614 0.651 0.779 0.788 0.860 0.889 + 0.917 0.932 0.983 1.006 1.016 1.037 1.093 1.098 + 1.105 1.143 1.163 1.207 1.230 1.245 1.276 1.289 + 1.308 1.335 1.339 1.374 1.379 1.411 1.456 1.505 + 1.559 1.566 1.598 1.625 1.688 1.732 1.824 1.850 + 2.207 2.243 2.299 2.370 2.394 2.476 2.498 2.538 + 2.597 2.639 2.671 2.678 2.803 2.832 2.849 2.852 + 2.880 2.938 2.945 2.979 3.012 3.017 3.040 3.042 + 3.092 3.114 3.151 3.197 3.232 3.251 3.299 3.307 + 3.332 3.349 3.360 3.396 3.426 3.438 3.468 3.483 + 3.502 3.543 3.563 3.577 3.639 3.652 3.661 3.706 + 3.732 3.757 3.799 3.846 3.862 3.882 3.900 3.933 + 3.948 3.972 3.999 4.031 4.059 4.078 4.103 4.128 + 4.139 4.159 4.203 4.248 4.285 4.300 4.331 4.345 + 4.411 4.446 4.467 4.643 4.707 4.721 4.790 4.821 + 4.836 4.905 4.930 4.936 4.945 5.040 5.070 5.093 + 5.137 5.214 5.274 5.301 5.346 5.375 5.383 5.413 + 5.509 5.555 5.667 5.738 5.751 5.808 5.814 5.863 + 6.040 6.065 6.129 6.723 11.686 12.722 13.483 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326973 0.000000 + 2 C -0.123039 0.000000 + 3 N -0.424463 0.000000 + 4 H 0.096271 0.000000 + 5 H 0.100985 0.000000 + 6 H 0.104027 0.000000 + 7 H 0.116457 0.000000 + 8 H 0.113390 0.000000 + 9 H 0.170824 0.000000 + 10 H 0.172521 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0103 Y -0.7421 Z 0.2826 + Tot 1.2850 + Quadrupole Moments (Debye-Ang) + XX -24.3955 XY 2.1932 YY -20.1136 + XZ -0.1505 YZ 0.0128 ZZ -19.2048 + Octopole Moments (Debye-Ang^2) + XXX 4.1919 XXY -3.0349 XYY -1.8566 + YYY -1.2387 XXZ -0.4829 XYZ 0.4475 + YYZ 0.1610 XZZ -2.7375 YZZ -0.6443 + ZZZ 2.4869 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.5506 XXXY 16.3658 XXYY -36.7128 + XYYY 10.4534 YYYY -54.3693 XXXZ 15.3721 + XXYZ 0.6486 XYYZ 4.4601 YYYZ 4.4942 + XXZZ -37.3344 XYZZ 2.0144 YYZZ -18.2183 + XZZZ 11.1760 YZZZ 3.7607 ZZZZ -47.6751 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0021768 -0.0013882 0.0006916 -0.0015275 0.0000472 -0.0000455 + 2 0.0045062 -0.0033934 0.0018617 -0.0030987 0.0000383 0.0000537 + 3 0.0033427 -0.0039539 0.0023504 -0.0019901 0.0001261 0.0000885 + 7 8 9 10 + 1 0.0001034 -0.0000495 0.0000695 -0.0000778 + 2 0.0000293 -0.0000733 -0.0000091 0.0000853 + 3 -0.0000549 0.0000786 0.0000250 -0.0000122 + Max gradient component = 4.506E-03 + RMS gradient = 1.739E-03 + Gradient time: CPU 5.99 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2280638464 -0.3044524904 -0.1095929383 + 2 C -0.0850534196 0.4666896636 -0.3197761434 + 3 N -1.2456004438 -0.0325056481 0.4146763678 + 4 H 1.1807709014 -0.8843924632 0.8120488164 + 5 H 2.0962087677 0.3510468545 -0.0687915942 + 6 H 1.3964360179 -1.0236646440 -0.9111828137 + 7 H -0.3421144296 0.4915946048 -1.3782735344 + 8 H 0.0505328200 1.5057350538 -0.0183778391 + 9 H -1.4225447990 -1.0002718354 0.1704137224 + 10 H -1.0527024084 -0.0213815628 1.4092136969 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148872210 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -20.000 -20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.007647 0.014930 0.072108 0.075741 0.081458 0.086451 + 0.115173 0.152448 0.159869 0.159989 0.160435 0.166994 + 0.216107 0.220511 0.294829 0.347548 0.348063 0.348565 + 0.348849 0.369530 0.380916 0.454107 0.460234 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000199 + Step Taken. Stepsize is 0.014830 + + Maximum Tolerance Cnvgd? + Gradient 0.000169 0.000300 YES + Displacement 0.007514 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.013550 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2282244932 -0.3039960856 -0.1092691332 + 2 C -0.0850593731 0.4667964784 -0.3198815446 + 3 N -1.2453559211 -0.0318173710 0.4154855752 + 4 H 1.1810905492 -0.8829308812 0.8130525702 + 5 H 2.0963214479 0.3515483330 -0.0692586245 + 6 H 1.3961245551 -1.0244326996 -0.9098354366 + 7 H -0.3424645758 0.4905338253 -1.3782699292 + 8 H 0.0505818619 1.5060787287 -0.0192739194 + 9 H -1.4255065280 -0.9981692251 0.1679858540 + 10 H -1.0499596563 -0.0252135701 1.4096223287 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7676758417 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537268 + N ( 3) 2.543236 1.461393 + H ( 4) 1.089984 2.169894 2.601941 + H ( 5) 1.088546 2.198753 3.398346 1.772021 + H ( 6) 1.090012 2.183052 3.117560 1.742012 1.757888 + H ( 7) 2.169955 1.089498 2.074999 3.001586 2.771372 2.353135 + H ( 8) 2.161322 1.090354 2.057570 2.770954 2.349572 3.001179 + H ( 9) 2.756997 2.044734 1.013680 2.687701 3.779060 3.020594 + H ( 10) 2.752249 2.040659 1.013179 2.463566 3.496873 3.515914 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741461 + H ( 9) 2.404189 2.912930 + H ( 10) 2.922138 2.365965 1.621524 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000015 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17824 function pairs ( 22322 Cartesian) + Smallest overlap matrix eigenvalue = 7.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0692497508 3.47E-02 + 2 -134.9330126394 1.34E-02 + 3 -135.0976349875 3.97E-03 + 4 -135.1192931774 2.86E-03 + 5 -135.1485554775 2.88E-04 + 6 -135.1488586159 5.80E-05 + 7 -135.1488732226 8.46E-06 + 8 -135.1488735619 3.14E-06 + 9 -135.1488736000 8.72E-07 + 10 -135.1488736040 1.08E-07 + 11 -135.1488736040 2.62E-08 + 12 -135.1488736039 5.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.89 s wall 25.67 s + SCF energy in the final basis set = -135.1488736039 + Total energy in the final basis set = -135.1488736039 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.478 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.157 0.189 0.227 + 0.257 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.614 0.651 0.779 0.788 0.860 0.889 + 0.917 0.932 0.983 1.006 1.016 1.037 1.093 1.098 + 1.105 1.143 1.163 1.208 1.229 1.245 1.276 1.289 + 1.308 1.335 1.339 1.374 1.379 1.412 1.456 1.505 + 1.559 1.566 1.598 1.625 1.688 1.732 1.824 1.850 + 2.207 2.243 2.299 2.371 2.394 2.476 2.498 2.538 + 2.597 2.639 2.671 2.678 2.803 2.832 2.849 2.851 + 2.880 2.937 2.945 2.979 3.012 3.017 3.040 3.042 + 3.092 3.115 3.151 3.198 3.231 3.251 3.299 3.307 + 3.331 3.349 3.360 3.396 3.426 3.438 3.468 3.483 + 3.502 3.543 3.563 3.577 3.638 3.652 3.661 3.706 + 3.732 3.758 3.798 3.846 3.862 3.882 3.900 3.933 + 3.948 3.972 3.999 4.031 4.059 4.078 4.103 4.127 + 4.138 4.159 4.203 4.248 4.285 4.300 4.331 4.345 + 4.411 4.446 4.467 4.643 4.707 4.721 4.789 4.821 + 4.836 4.905 4.930 4.936 4.946 5.040 5.070 5.093 + 5.136 5.214 5.274 5.301 5.346 5.375 5.383 5.413 + 5.509 5.555 5.667 5.738 5.751 5.808 5.813 5.863 + 6.040 6.065 6.128 6.723 11.686 12.723 13.481 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.478 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.157 0.189 0.227 + 0.257 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.614 0.651 0.779 0.788 0.860 0.889 + 0.917 0.932 0.983 1.006 1.016 1.037 1.093 1.098 + 1.105 1.143 1.163 1.208 1.229 1.245 1.276 1.289 + 1.308 1.335 1.339 1.374 1.379 1.412 1.456 1.505 + 1.559 1.566 1.598 1.625 1.688 1.732 1.824 1.850 + 2.207 2.243 2.299 2.371 2.394 2.476 2.498 2.538 + 2.597 2.639 2.671 2.678 2.803 2.832 2.849 2.851 + 2.880 2.937 2.945 2.979 3.012 3.017 3.040 3.042 + 3.092 3.115 3.151 3.198 3.231 3.251 3.299 3.307 + 3.331 3.349 3.360 3.396 3.426 3.438 3.468 3.483 + 3.502 3.543 3.563 3.577 3.638 3.652 3.661 3.706 + 3.732 3.758 3.798 3.846 3.862 3.882 3.900 3.933 + 3.948 3.972 3.999 4.031 4.059 4.078 4.103 4.127 + 4.138 4.159 4.203 4.248 4.285 4.300 4.331 4.345 + 4.411 4.446 4.467 4.643 4.707 4.721 4.789 4.821 + 4.836 4.905 4.930 4.936 4.946 5.040 5.070 5.093 + 5.136 5.214 5.274 5.301 5.346 5.375 5.383 5.413 + 5.509 5.555 5.667 5.738 5.751 5.808 5.813 5.863 + 6.040 6.065 6.128 6.723 11.686 12.723 13.481 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326846 0.000000 + 2 C -0.123132 0.000000 + 3 N -0.424408 0.000000 + 4 H 0.096183 0.000000 + 5 H 0.101030 0.000000 + 6 H 0.103969 0.000000 + 7 H 0.116517 0.000000 + 8 H 0.113409 0.000000 + 9 H 0.170816 0.000000 + 10 H 0.172462 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0089 Y -0.7470 Z 0.2767 + Tot 1.2855 + Quadrupole Moments (Debye-Ang) + XX -24.3878 XY 2.2037 YY -20.1219 + XZ -0.1342 YZ 0.0070 ZZ -19.2060 + Octopole Moments (Debye-Ang^2) + XXX 4.1610 XXY -3.0616 XYY -1.8497 + YYY -1.2502 XXZ -0.5166 XYZ 0.4540 + YYZ 0.1482 XZZ -2.7288 YZZ -0.6630 + ZZZ 2.4723 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.4896 XXXY 16.4054 XXYY -36.7130 + XYYY 10.4410 YYYY -54.3610 XXXZ 15.4120 + XXYZ 0.6396 XYYZ 4.4643 YYYZ 4.5058 + XXZZ -37.3655 XYZZ 2.0287 YYZZ -18.2221 + XZZZ 11.1867 YZZZ 3.7448 ZZZZ -47.6892 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0022586 -0.0014122 0.0006846 -0.0015333 0.0000292 -0.0000822 + 2 0.0045761 -0.0033958 0.0019370 -0.0031184 0.0000376 0.0000269 + 3 0.0032906 -0.0040456 0.0024060 -0.0019840 0.0001552 0.0001162 + 7 8 9 10 + 1 0.0001238 -0.0000598 0.0000437 -0.0000525 + 2 -0.0000042 -0.0000802 -0.0000030 0.0000240 + 3 -0.0000432 0.0001063 -0.0000012 -0.0000001 + Max gradient component = 4.576E-03 + RMS gradient = 1.759E-03 + Gradient time: CPU 6.02 s wall 6.27 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2282244932 -0.3039960856 -0.1092691332 + 2 C -0.0850593731 0.4667964784 -0.3198815446 + 3 N -1.2453559211 -0.0318173710 0.4154855752 + 4 H 1.1810905492 -0.8829308812 0.8130525702 + 5 H 2.0963214479 0.3515483330 -0.0692586245 + 6 H 1.3961245551 -1.0244326996 -0.9098354366 + 7 H -0.3424645758 0.4905338253 -1.3782699292 + 8 H 0.0505818619 1.5060787287 -0.0192739194 + 9 H -1.4255065280 -0.9981692251 0.1679858540 + 10 H -1.0499596563 -0.0252135701 1.4096223287 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148873604 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -20.000 -20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.005042 0.015186 0.072174 0.075652 0.081465 0.087951 + 0.115340 0.149632 0.159850 0.159984 0.160427 0.163594 + 0.203308 0.220549 0.294830 0.347517 0.348069 0.348624 + 0.349227 0.364378 0.372483 0.454279 0.458950 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000122 + Step Taken. Stepsize is 0.012297 + + Maximum Tolerance Cnvgd? + Gradient 0.000151 0.000300 YES + Displacement 0.007001 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.011257 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2283395914 -0.3036770802 -0.1087918604 + 2 C -0.0850321201 0.4668539664 -0.3197346946 + 3 N -1.2452010813 -0.0312733607 0.4161475551 + 4 H 1.1815552161 -0.8820052513 0.8139126083 + 5 H 2.0963654865 0.3519227419 -0.0698191475 + 6 H 1.3963248500 -1.0248158700 -0.9088378781 + 7 H -0.3431911468 0.4895734875 -1.3779343119 + 8 H 0.0509739079 1.5065259815 -0.0204154063 + 9 H -1.4280768671 -0.9963854389 0.1658612888 + 10 H -1.0480609834 -0.0283216433 1.4099695869 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7671472576 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537257 + N ( 3) 2.543259 1.461385 + H ( 4) 1.089971 2.169982 2.602135 + H ( 5) 1.088485 2.198673 3.398392 1.772128 + H ( 6) 1.090107 2.183241 3.117751 1.741950 1.757674 + H ( 7) 2.170179 1.089472 2.074520 3.001712 2.771561 2.353581 + H ( 8) 2.161212 1.090416 2.058029 2.771173 2.349293 3.001159 + H ( 9) 2.758954 2.044662 1.013671 2.691326 3.780896 3.022091 + H ( 10) 2.750356 2.040711 1.013191 2.460741 3.495966 3.513530 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741383 + H ( 9) 2.401740 2.913221 + H ( 10) 2.921894 2.368467 1.621532 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000015 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17824 function pairs ( 22322 Cartesian) + Smallest overlap matrix eigenvalue = 7.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0692295390 3.47E-02 + 2 -134.9330063927 1.34E-02 + 3 -135.0976323266 3.97E-03 + 4 -135.1192934195 2.86E-03 + 5 -135.1485562916 2.88E-04 + 6 -135.1488593951 5.80E-05 + 7 -135.1488740041 8.46E-06 + 8 -135.1488743435 3.14E-06 + 9 -135.1488743816 8.72E-07 + 10 -135.1488743856 1.08E-07 + 11 -135.1488743856 2.63E-08 + 12 -135.1488743855 5.49E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.99 s wall 25.57 s + SCF energy in the final basis set = -135.1488743855 + Total energy in the final basis set = -135.1488743855 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.478 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.157 0.189 0.227 + 0.258 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.614 0.651 0.779 0.789 0.860 0.889 + 0.917 0.932 0.983 1.006 1.016 1.037 1.093 1.098 + 1.104 1.143 1.163 1.208 1.229 1.245 1.276 1.289 + 1.307 1.335 1.339 1.374 1.379 1.412 1.456 1.505 + 1.559 1.566 1.598 1.625 1.688 1.731 1.824 1.850 + 2.207 2.243 2.299 2.371 2.394 2.475 2.498 2.537 + 2.597 2.639 2.671 2.678 2.803 2.832 2.848 2.851 + 2.881 2.937 2.945 2.979 3.012 3.017 3.040 3.042 + 3.091 3.115 3.151 3.198 3.231 3.251 3.299 3.308 + 3.331 3.349 3.360 3.395 3.427 3.438 3.468 3.483 + 3.502 3.543 3.563 3.577 3.638 3.652 3.661 3.705 + 3.731 3.758 3.798 3.846 3.862 3.882 3.899 3.933 + 3.948 3.972 4.000 4.031 4.059 4.078 4.103 4.127 + 4.138 4.159 4.203 4.248 4.286 4.300 4.331 4.345 + 4.412 4.446 4.467 4.644 4.707 4.721 4.789 4.821 + 4.837 4.905 4.930 4.936 4.946 5.040 5.069 5.093 + 5.136 5.214 5.274 5.301 5.346 5.375 5.383 5.413 + 5.509 5.555 5.667 5.738 5.751 5.808 5.813 5.863 + 6.040 6.065 6.128 6.723 11.685 12.723 13.480 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.478 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.157 0.189 0.227 + 0.258 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.614 0.651 0.779 0.789 0.860 0.889 + 0.917 0.932 0.983 1.006 1.016 1.037 1.093 1.098 + 1.104 1.143 1.163 1.208 1.229 1.245 1.276 1.289 + 1.307 1.335 1.339 1.374 1.379 1.412 1.456 1.505 + 1.559 1.566 1.598 1.625 1.688 1.731 1.824 1.850 + 2.207 2.243 2.299 2.371 2.394 2.475 2.498 2.537 + 2.597 2.639 2.671 2.678 2.803 2.832 2.848 2.851 + 2.881 2.937 2.945 2.979 3.012 3.017 3.040 3.042 + 3.091 3.115 3.151 3.198 3.231 3.251 3.299 3.308 + 3.331 3.349 3.360 3.395 3.427 3.438 3.468 3.483 + 3.502 3.543 3.563 3.577 3.638 3.652 3.661 3.705 + 3.731 3.758 3.798 3.846 3.862 3.882 3.899 3.933 + 3.948 3.972 4.000 4.031 4.059 4.078 4.103 4.127 + 4.138 4.159 4.203 4.248 4.286 4.300 4.331 4.345 + 4.412 4.446 4.467 4.644 4.707 4.721 4.789 4.821 + 4.837 4.905 4.930 4.936 4.946 5.040 5.069 5.093 + 5.136 5.214 5.274 5.301 5.346 5.375 5.383 5.413 + 5.509 5.555 5.667 5.738 5.751 5.808 5.813 5.863 + 6.040 6.065 6.128 6.723 11.685 12.723 13.480 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326740 0.000000 + 2 C -0.123219 0.000000 + 3 N -0.424392 0.000000 + 4 H 0.096166 0.000000 + 5 H 0.101049 0.000000 + 6 H 0.103885 0.000000 + 7 H 0.116560 0.000000 + 8 H 0.113421 0.000000 + 9 H 0.170854 0.000000 + 10 H 0.172416 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0074 Y -0.7509 Z 0.2717 + Tot 1.2855 + Quadrupole Moments (Debye-Ang) + XX -24.3791 XY 2.2122 YY -20.1287 + XZ -0.1217 YZ 0.0013 ZZ -19.2077 + Octopole Moments (Debye-Ang^2) + XXX 4.1336 XXY -3.0851 XYY -1.8439 + YYY -1.2568 XXZ -0.5478 XYZ 0.4583 + YYZ 0.1356 XZZ -2.7223 YZZ -0.6781 + ZZZ 2.4566 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.4481 XXXY 16.4372 XXYY -36.7146 + XYYY 10.4340 YYYY -54.3555 XXXZ 15.4343 + XXYZ 0.6318 XYYZ 4.4683 YYYZ 4.5113 + XXZZ -37.3874 XYZZ 2.0394 YYZZ -18.2245 + XZZZ 11.1922 YZZZ 3.7323 ZZZZ -47.6956 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0022594 -0.0014041 0.0006840 -0.0015330 0.0000039 -0.0000464 + 2 0.0046569 -0.0034058 0.0019433 -0.0031354 0.0000116 -0.0000061 + 3 0.0033963 -0.0040179 0.0023979 -0.0019954 0.0001183 0.0000830 + 7 8 9 10 + 1 0.0000774 -0.0000222 0.0000111 -0.0000302 + 2 -0.0000123 -0.0000438 0.0000009 -0.0000092 + 3 -0.0000151 0.0000724 -0.0000282 -0.0000114 + Max gradient component = 4.657E-03 + RMS gradient = 1.772E-03 + Gradient time: CPU 5.98 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2283395914 -0.3036770802 -0.1087918604 + 2 C -0.0850321201 0.4668539664 -0.3197346946 + 3 N -1.2452010813 -0.0312733607 0.4161475551 + 4 H 1.1815552161 -0.8820052513 0.8139126083 + 5 H 2.0963654865 0.3519227419 -0.0698191475 + 6 H 1.3963248500 -1.0248158700 -0.9088378781 + 7 H -0.3431911468 0.4895734875 -1.3779343119 + 8 H 0.0509739079 1.5065259815 -0.0204154063 + 9 H -1.4280768671 -0.9963854389 0.1658612888 + 10 H -1.0480609834 -0.0283216433 1.4099695869 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148874385 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -20.000 -20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004922 0.015271 0.070904 0.073153 0.078040 0.081539 + 0.115034 0.143621 0.158965 0.159957 0.160033 0.160556 + 0.193887 0.220583 0.294999 0.345901 0.347793 0.348168 + 0.348646 0.356905 0.372396 0.454150 0.458054 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003997 + + Maximum Tolerance Cnvgd? + Gradient 0.000079 0.000300 YES + Displacement 0.002471 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537257 + N ( 3) 2.543259 1.461385 + H ( 4) 1.089971 2.169982 2.602135 + H ( 5) 1.088485 2.198673 3.398392 1.772128 + H ( 6) 1.090107 2.183241 3.117751 1.741950 1.757674 + H ( 7) 2.170179 1.089472 2.074520 3.001712 2.771561 2.353581 + H ( 8) 2.161212 1.090416 2.058029 2.771173 2.349293 3.001159 + H ( 9) 2.758954 2.044662 1.013671 2.691326 3.780896 3.022091 + H ( 10) 2.750356 2.040711 1.013191 2.460741 3.495966 3.513530 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741383 + H ( 9) 2.401740 2.913221 + H ( 10) 2.921894 2.368467 1.621532 + + Final energy is -135.148874385486 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2283395914 -0.3036770802 -0.1087918604 + 2 C -0.0850321201 0.4668539664 -0.3197346946 + 3 N -1.2452010813 -0.0312733607 0.4161475551 + 4 H 1.1815552161 -0.8820052513 0.8139126083 + 5 H 2.0963654865 0.3519227419 -0.0698191475 + 6 H 1.3963248500 -1.0248158700 -0.9088378781 + 7 H -0.3431911468 0.4895734875 -1.3779343119 + 8 H 0.0509739079 1.5065259815 -0.0204154063 + 9 H -1.4280768671 -0.9963854389 0.1658612888 + 10 H -1.0480609834 -0.0283216433 1.4099695869 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089472 +H 1 1.090416 2 106.039082 +N 1 1.461385 2 107.944080 3 -113.933193 0 +H 4 1.013191 1 109.783291 2 177.715584 0 +H 4 1.013671 1 110.085569 2 -65.641148 0 +C 1 1.537257 2 110.253944 3 118.434937 0 +H 7 1.088485 1 112.602505 2 -95.175683 0 +H 7 1.089971 1 110.208846 2 143.045437 0 +H 7 1.090107 1 111.255803 2 25.671574 0 +$end + +PES scan, value: -20.0000 energy: -135.1488743855 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537257 + N ( 3) 2.543259 1.461385 + H ( 4) 1.089971 2.169982 2.602135 + H ( 5) 1.088485 2.198673 3.398392 1.772128 + H ( 6) 1.090107 2.183241 3.117751 1.741950 1.757674 + H ( 7) 2.170179 1.089472 2.074520 3.001712 2.771561 2.353581 + H ( 8) 2.161212 1.090416 2.058029 2.771173 2.349293 3.001159 + H ( 9) 2.758954 2.044662 1.013671 2.691326 3.780896 3.022091 + H ( 10) 2.750356 2.040711 1.013191 2.460741 3.495966 3.513530 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741383 + H ( 9) 2.401740 2.913221 + H ( 10) 2.921894 2.368467 1.621532 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000015 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0692295404 3.47E-02 + 2 -134.9330063942 1.34E-02 + 3 -135.0976323281 3.97E-03 + 4 -135.1192934210 2.86E-03 + 5 -135.1485562931 2.88E-04 + 6 -135.1488593966 5.80E-05 + 7 -135.1488740056 8.46E-06 + 8 -135.1488743450 3.14E-06 + 9 -135.1488743831 8.72E-07 + 10 -135.1488743871 1.08E-07 + 11 -135.1488743871 2.63E-08 + 12 -135.1488743870 5.49E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.91 s wall 24.31 s + SCF energy in the final basis set = -135.1488743870 + Total energy in the final basis set = -135.1488743870 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.478 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.157 0.189 0.227 + 0.258 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.614 0.651 0.779 0.789 0.860 0.889 + 0.917 0.932 0.983 1.006 1.016 1.037 1.093 1.098 + 1.104 1.143 1.163 1.208 1.229 1.245 1.276 1.289 + 1.307 1.335 1.339 1.374 1.379 1.412 1.456 1.505 + 1.559 1.566 1.598 1.625 1.688 1.731 1.824 1.850 + 2.207 2.243 2.299 2.371 2.394 2.475 2.498 2.537 + 2.597 2.639 2.671 2.678 2.803 2.832 2.848 2.851 + 2.881 2.937 2.945 2.979 3.012 3.017 3.040 3.042 + 3.091 3.115 3.151 3.198 3.231 3.251 3.299 3.308 + 3.331 3.349 3.360 3.395 3.427 3.438 3.468 3.483 + 3.502 3.543 3.563 3.577 3.638 3.652 3.661 3.705 + 3.731 3.758 3.798 3.846 3.862 3.882 3.899 3.933 + 3.948 3.972 4.000 4.031 4.059 4.078 4.103 4.127 + 4.138 4.159 4.203 4.248 4.286 4.300 4.331 4.345 + 4.412 4.446 4.467 4.644 4.707 4.721 4.789 4.821 + 4.837 4.905 4.930 4.936 4.946 5.040 5.069 5.093 + 5.136 5.214 5.274 5.301 5.346 5.375 5.383 5.413 + 5.509 5.555 5.667 5.738 5.751 5.808 5.813 5.863 + 6.040 6.065 6.128 6.723 11.685 12.723 13.480 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.478 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.157 0.189 0.227 + 0.258 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.614 0.651 0.779 0.789 0.860 0.889 + 0.917 0.932 0.983 1.006 1.016 1.037 1.093 1.098 + 1.104 1.143 1.163 1.208 1.229 1.245 1.276 1.289 + 1.307 1.335 1.339 1.374 1.379 1.412 1.456 1.505 + 1.559 1.566 1.598 1.625 1.688 1.731 1.824 1.850 + 2.207 2.243 2.299 2.371 2.394 2.475 2.498 2.537 + 2.597 2.639 2.671 2.678 2.803 2.832 2.848 2.851 + 2.881 2.937 2.945 2.979 3.012 3.017 3.040 3.042 + 3.091 3.115 3.151 3.198 3.231 3.251 3.299 3.308 + 3.331 3.349 3.360 3.395 3.427 3.438 3.468 3.483 + 3.502 3.543 3.563 3.577 3.638 3.652 3.661 3.705 + 3.731 3.758 3.798 3.846 3.862 3.882 3.899 3.933 + 3.948 3.972 4.000 4.031 4.059 4.078 4.103 4.127 + 4.138 4.159 4.203 4.248 4.286 4.300 4.331 4.345 + 4.412 4.446 4.467 4.644 4.707 4.721 4.789 4.821 + 4.837 4.905 4.930 4.936 4.946 5.040 5.069 5.093 + 5.136 5.214 5.274 5.301 5.346 5.375 5.383 5.413 + 5.509 5.555 5.667 5.738 5.751 5.808 5.813 5.863 + 6.040 6.065 6.128 6.723 11.685 12.723 13.480 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326740 0.000000 + 2 C -0.123219 0.000000 + 3 N -0.424392 0.000000 + 4 H 0.096166 0.000000 + 5 H 0.101049 0.000000 + 6 H 0.103885 0.000000 + 7 H 0.116560 0.000000 + 8 H 0.113421 0.000000 + 9 H 0.170854 0.000000 + 10 H 0.172416 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0074 Y -0.7509 Z 0.2717 + Tot 1.2855 + Quadrupole Moments (Debye-Ang) + XX -24.3791 XY 2.2122 YY -20.1287 + XZ -0.1217 YZ 0.0013 ZZ -19.2077 + Octopole Moments (Debye-Ang^2) + XXX 4.1336 XXY -3.0851 XYY -1.8439 + YYY -1.2568 XXZ -0.5478 XYZ 0.4583 + YYZ 0.1356 XZZ -2.7223 YZZ -0.6781 + ZZZ 2.4566 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.4481 XXXY 16.4372 XXYY -36.7146 + XYYY 10.4340 YYYY -54.3555 XXXZ 15.4343 + XXYZ 0.6318 XYYZ 4.4683 YYYZ 4.5113 + XXZZ -37.3874 XYZZ 2.0394 YYZZ -18.2245 + XZZZ 11.1922 YZZZ 3.7323 ZZZZ -47.6956 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0022594 -0.0014041 0.0006840 -0.0015330 0.0000039 -0.0000464 + 2 0.0046569 -0.0034058 0.0019433 -0.0031354 0.0000116 -0.0000061 + 3 0.0033963 -0.0040179 0.0023979 -0.0019954 0.0001183 0.0000830 + 7 8 9 10 + 1 0.0000774 -0.0000222 0.0000111 -0.0000302 + 2 -0.0000123 -0.0000438 0.0000009 -0.0000092 + 3 -0.0000151 0.0000724 -0.0000282 -0.0000114 + Max gradient component = 4.657E-03 + RMS gradient = 1.772E-03 + Gradient time: CPU 5.97 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2283395914 -0.3036770802 -0.1087918604 + 2 C -0.0850321201 0.4668539664 -0.3197346946 + 3 N -1.2452010813 -0.0312733607 0.4161475551 + 4 H 1.1815552161 -0.8820052513 0.8139126083 + 5 H 2.0963654865 0.3519227419 -0.0698191475 + 6 H 1.3963248500 -1.0248158700 -0.9088378781 + 7 H -0.3431911468 0.4895734875 -1.3779343119 + 8 H 0.0509739079 1.5065259815 -0.0204154063 + 9 H -1.4280768671 -0.9963854389 0.1658612888 + 10 H -1.0480609834 -0.0283216433 1.4099695869 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148874387 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -20.000 -10.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053961 0.072048 0.075650 0.081097 + 0.081782 0.115205 0.136497 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220143 0.287633 0.347646 0.348002 + 0.348160 0.348738 0.349883 0.367915 0.453634 0.454424 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01706165 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01308192 + Step Taken. Stepsize is 0.171914 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171908 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.273742 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2341305588 -0.2872555260 -0.0985568877 + 2 C -0.0923123617 0.4498623454 -0.3441272939 + 3 N -1.2391385634 -0.0231503528 0.4282889099 + 4 H 1.1431279248 -0.9484560092 0.7631350058 + 5 H 2.1040169893 0.3632899264 -0.0290110360 + 6 H 1.4137032186 -0.9897445802 -0.9126562378 + 7 H -0.3191832405 0.4827371994 -1.4092167623 + 8 H 0.0117089218 1.4873813636 -0.0250207233 + 9 H -1.4292821864 -0.9945900015 0.2099358700 + 10 H -1.0227744082 0.0083231678 1.4175868959 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7956763853 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537237 + N ( 3) 2.542514 1.461362 + H ( 4) 1.089945 2.169709 2.577500 + H ( 5) 1.088461 2.220508 3.396343 1.808723 + H ( 6) 1.090181 2.159578 3.125701 1.697996 1.757289 + H ( 7) 2.173362 1.089480 2.116286 2.984255 2.791260 2.327589 + H ( 8) 2.156168 1.090456 2.012912 2.799036 2.375153 2.981550 + H ( 9) 2.772951 2.044729 1.013670 2.631625 3.792774 3.056600 + H ( 10) 2.734900 2.040675 1.013171 2.456597 3.463448 3.516048 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742067 + H ( 9) 2.456923 2.879556 + H ( 10) 2.951428 2.310603 1.621575 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000018 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17827 function pairs ( 22325 Cartesian) + Smallest overlap matrix eigenvalue = 7.09E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0709393604 3.47E-02 + 2 -134.9302356350 1.34E-02 + 3 -135.0948366155 3.97E-03 + 4 -135.1165445445 2.86E-03 + 5 -135.1458199829 2.88E-04 + 6 -135.1461221889 5.83E-05 + 7 -135.1461369421 8.54E-06 + 8 -135.1461372896 3.12E-06 + 9 -135.1461373273 8.84E-07 + 10 -135.1461373314 1.21E-07 + 11 -135.1461373315 3.24E-08 + 12 -135.1461373314 7.60E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.08 s + SCF energy in the final basis set = -135.1461373314 + Total energy in the final basis set = -135.1461373314 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.506 + -0.479 -0.472 -0.422 -0.393 -0.304 + -- Virtual -- + 0.066 0.105 0.113 0.115 0.139 0.154 0.188 0.229 + 0.258 0.295 0.325 0.341 0.366 0.381 0.418 0.451 + 0.466 0.480 0.509 0.511 0.519 0.528 0.534 0.587 + 0.599 0.604 0.612 0.655 0.779 0.791 0.864 0.885 + 0.924 0.940 0.982 1.000 1.016 1.039 1.094 1.097 + 1.101 1.141 1.159 1.188 1.228 1.245 1.282 1.302 + 1.307 1.336 1.350 1.374 1.385 1.407 1.449 1.498 + 1.557 1.561 1.603 1.624 1.688 1.730 1.821 1.862 + 2.201 2.247 2.295 2.365 2.401 2.479 2.501 2.546 + 2.602 2.634 2.670 2.681 2.802 2.822 2.851 2.858 + 2.885 2.935 2.937 2.972 3.011 3.029 3.033 3.057 + 3.093 3.115 3.146 3.201 3.229 3.246 3.286 3.298 + 3.333 3.348 3.363 3.402 3.423 3.450 3.464 3.469 + 3.503 3.544 3.553 3.586 3.617 3.660 3.662 3.715 + 3.732 3.744 3.806 3.849 3.861 3.883 3.896 3.913 + 3.951 3.981 4.016 4.021 4.057 4.073 4.105 4.122 + 4.148 4.174 4.198 4.251 4.273 4.299 4.341 4.349 + 4.403 4.456 4.466 4.647 4.700 4.703 4.801 4.824 + 4.827 4.890 4.922 4.947 4.958 5.047 5.070 5.096 + 5.143 5.210 5.255 5.304 5.371 5.385 5.392 5.425 + 5.508 5.559 5.665 5.735 5.741 5.807 5.822 5.863 + 6.031 6.067 6.140 6.721 11.666 12.730 13.481 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.506 + -0.479 -0.472 -0.422 -0.393 -0.304 + -- Virtual -- + 0.066 0.105 0.113 0.115 0.139 0.154 0.188 0.229 + 0.258 0.295 0.325 0.341 0.366 0.381 0.418 0.451 + 0.466 0.480 0.509 0.511 0.519 0.528 0.534 0.587 + 0.599 0.604 0.612 0.655 0.779 0.791 0.864 0.885 + 0.924 0.940 0.982 1.000 1.016 1.039 1.094 1.097 + 1.101 1.141 1.159 1.188 1.228 1.245 1.282 1.302 + 1.307 1.336 1.350 1.374 1.385 1.407 1.449 1.498 + 1.557 1.561 1.603 1.624 1.688 1.730 1.821 1.862 + 2.201 2.247 2.295 2.365 2.401 2.479 2.501 2.546 + 2.602 2.634 2.670 2.681 2.802 2.822 2.851 2.858 + 2.885 2.935 2.937 2.972 3.011 3.029 3.033 3.057 + 3.093 3.115 3.146 3.201 3.229 3.246 3.286 3.298 + 3.333 3.348 3.363 3.402 3.423 3.450 3.464 3.469 + 3.503 3.544 3.553 3.586 3.617 3.660 3.662 3.715 + 3.732 3.744 3.806 3.849 3.861 3.883 3.896 3.913 + 3.951 3.981 4.016 4.021 4.057 4.073 4.105 4.122 + 4.148 4.174 4.198 4.251 4.273 4.299 4.341 4.349 + 4.403 4.456 4.466 4.647 4.700 4.703 4.801 4.824 + 4.827 4.890 4.922 4.947 4.958 5.047 5.070 5.096 + 5.143 5.210 5.255 5.304 5.371 5.385 5.392 5.425 + 5.508 5.559 5.665 5.735 5.741 5.807 5.822 5.863 + 6.031 6.067 6.140 6.721 11.666 12.730 13.481 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331937 0.000000 + 2 C -0.120439 0.000000 + 3 N -0.424736 0.000000 + 4 H 0.098340 0.000000 + 5 H 0.105501 0.000000 + 6 H 0.100419 0.000000 + 7 H 0.119088 0.000000 + 8 H 0.110706 0.000000 + 9 H 0.168035 0.000000 + 10 H 0.175025 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0048 Y -0.7557 Z 0.2700 + Tot 1.2860 + Quadrupole Moments (Debye-Ang) + XX -24.3968 XY 2.1924 YY -20.1114 + XZ -0.1740 YZ -0.0419 ZZ -19.2220 + Octopole Moments (Debye-Ang^2) + XXX 4.2259 XXY -2.9451 XYY -1.8445 + YYY -1.6086 XXZ -0.5433 XYZ 0.4381 + YYZ 0.3260 XZZ -2.8610 YZZ -0.4981 + ZZZ 2.3332 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.4485 XXXY 16.8171 XXYY -36.5369 + XYYY 10.2828 YYYY -53.6296 XXXZ 15.6458 + XXYZ 0.5947 XYYZ 4.5609 YYYZ 4.4599 + XXZZ -37.8775 XYZZ 2.1463 YYZZ -18.2473 + XZZZ 11.1752 YZZZ 3.9158 ZZZZ -48.4389 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0054997 -0.0046496 0.0031335 -0.0034528 0.0017460 -0.0028638 + 2 0.0140905 -0.0134603 0.0072336 -0.0076074 0.0003688 -0.0013621 + 3 0.0106107 -0.0146879 0.0081407 -0.0064872 -0.0029399 0.0030703 + 7 8 9 10 + 1 0.0040071 -0.0035985 0.0008134 -0.0006348 + 2 0.0026218 -0.0019875 0.0005080 -0.0004053 + 3 -0.0018087 0.0040071 -0.0006523 0.0007473 + Max gradient component = 1.469E-02 + RMS gradient = 6.036E-03 + Gradient time: CPU 5.99 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2341305588 -0.2872555260 -0.0985568877 + 2 C -0.0923123617 0.4498623454 -0.3441272939 + 3 N -1.2391385634 -0.0231503528 0.4282889099 + 4 H 1.1431279248 -0.9484560092 0.7631350058 + 5 H 2.1040169893 0.3632899264 -0.0290110360 + 6 H 1.4137032186 -0.9897445802 -0.9126562378 + 7 H -0.3191832405 0.4827371994 -1.4092167623 + 8 H 0.0117089218 1.4873813636 -0.0250207233 + 9 H -1.4292821864 -0.9945900015 0.2099358700 + 10 H -1.0227744082 0.0083231678 1.4175868959 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146137331 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -10.150 -10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.955527 0.045003 0.064948 0.072048 0.076093 0.081211 + 0.082079 0.115206 0.146301 0.159999 0.165797 0.220259 + 0.288158 0.347713 0.348157 0.348494 0.349236 0.351827 + 0.368105 0.453715 0.454555 1.049802 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00006180 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079066 + Step Taken. Stepsize is 0.091182 + + Maximum Tolerance Cnvgd? + Gradient 0.008856 0.000300 NO + Displacement 0.065988 0.001200 NO + Energy change 0.002737 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.081400 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2346800466 -0.2900940369 -0.0986080937 + 2 C -0.0924119167 0.4497912213 -0.3420255467 + 3 N -1.2421784693 -0.0228380716 0.4274906385 + 4 H 1.1455312030 -0.9573732950 0.7588837409 + 5 H 2.0968342791 0.3662230542 -0.0138555192 + 6 H 1.4311034903 -0.9807810313 -0.9217555560 + 7 H -0.3366431341 0.4752533248 -1.4022924385 + 8 H 0.0280317315 1.4910712699 -0.0370775439 + 9 H -1.4393800038 -0.9944738193 0.2143558786 + 10 H -1.0215703734 0.0116189168 1.4152421805 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7324678052 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.538784 + N ( 3) 2.546180 1.462018 + H ( 4) 1.090184 2.173618 2.585408 + H ( 5) 1.086851 2.215283 3.390451 1.803888 + H ( 6) 1.092338 2.168807 3.143971 1.704889 1.755534 + H ( 7) 2.180460 1.088330 2.101475 2.986627 2.803829 2.340060 + H ( 8) 2.152286 1.091679 2.030069 2.806642 2.354945 2.976797 + H ( 9) 2.782929 2.051776 1.014096 2.641903 3.795838 3.087169 + H ( 10) 2.733759 2.035515 1.012674 2.462942 3.448552 3.530159 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740312 + H ( 9) 2.447382 2.897318 + H ( 10) 2.936424 2.323720 1.621393 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000018 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17797 function pairs ( 22289 Cartesian) + Smallest overlap matrix eigenvalue = 7.11E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0669660492 3.47E-02 + 2 -134.9307138920 1.34E-02 + 3 -135.0954848058 3.97E-03 + 4 -135.1171427715 2.86E-03 + 5 -135.1463827772 2.88E-04 + 6 -135.1466845990 5.82E-05 + 7 -135.1466993034 8.51E-06 + 8 -135.1466996487 3.11E-06 + 9 -135.1466996861 8.82E-07 + 10 -135.1466996901 1.18E-07 + 11 -135.1466996902 3.10E-08 + 12 -135.1466996901 7.33E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 26.05 s + SCF energy in the final basis set = -135.1466996901 + Total energy in the final basis set = -135.1466996901 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.506 + -0.478 -0.473 -0.422 -0.393 -0.304 + -- Virtual -- + 0.066 0.106 0.113 0.115 0.139 0.153 0.190 0.229 + 0.257 0.296 0.325 0.340 0.366 0.382 0.416 0.451 + 0.466 0.479 0.509 0.510 0.520 0.527 0.534 0.587 + 0.598 0.604 0.612 0.654 0.781 0.793 0.866 0.882 + 0.926 0.941 0.980 1.000 1.016 1.039 1.094 1.097 + 1.101 1.139 1.157 1.186 1.230 1.243 1.284 1.304 + 1.307 1.336 1.346 1.372 1.384 1.407 1.449 1.502 + 1.556 1.561 1.601 1.623 1.688 1.730 1.819 1.861 + 2.200 2.247 2.292 2.368 2.398 2.481 2.500 2.544 + 2.599 2.636 2.669 2.677 2.803 2.819 2.850 2.859 + 2.885 2.937 2.940 2.971 3.011 3.023 3.034 3.059 + 3.089 3.115 3.146 3.199 3.231 3.245 3.289 3.302 + 3.330 3.347 3.364 3.399 3.423 3.452 3.466 3.471 + 3.503 3.544 3.551 3.586 3.615 3.656 3.659 3.710 + 3.732 3.748 3.801 3.849 3.865 3.881 3.895 3.916 + 3.948 3.976 4.012 4.018 4.059 4.074 4.103 4.121 + 4.148 4.169 4.196 4.253 4.274 4.300 4.341 4.348 + 4.406 4.452 4.463 4.642 4.702 4.706 4.796 4.817 + 4.831 4.895 4.925 4.941 4.962 5.045 5.061 5.088 + 5.138 5.211 5.255 5.303 5.372 5.383 5.388 5.420 + 5.509 5.559 5.663 5.732 5.749 5.803 5.820 5.862 + 6.033 6.065 6.135 6.720 11.634 12.724 13.485 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.506 + -0.478 -0.473 -0.422 -0.393 -0.304 + -- Virtual -- + 0.066 0.106 0.113 0.115 0.139 0.153 0.190 0.229 + 0.257 0.296 0.325 0.340 0.366 0.382 0.416 0.451 + 0.466 0.479 0.509 0.510 0.520 0.527 0.534 0.587 + 0.598 0.604 0.612 0.654 0.781 0.793 0.866 0.882 + 0.926 0.941 0.980 1.000 1.016 1.039 1.094 1.097 + 1.101 1.139 1.157 1.186 1.230 1.243 1.284 1.304 + 1.307 1.336 1.346 1.372 1.384 1.407 1.449 1.502 + 1.556 1.561 1.601 1.623 1.688 1.730 1.819 1.861 + 2.200 2.247 2.292 2.368 2.398 2.481 2.500 2.544 + 2.599 2.636 2.669 2.677 2.803 2.819 2.850 2.859 + 2.885 2.937 2.940 2.971 3.011 3.023 3.034 3.059 + 3.089 3.115 3.146 3.199 3.231 3.245 3.289 3.302 + 3.330 3.347 3.364 3.399 3.423 3.452 3.466 3.471 + 3.503 3.544 3.551 3.586 3.615 3.656 3.659 3.710 + 3.732 3.748 3.801 3.849 3.865 3.881 3.895 3.916 + 3.948 3.976 4.012 4.018 4.059 4.074 4.103 4.121 + 4.148 4.169 4.196 4.253 4.274 4.300 4.341 4.348 + 4.406 4.452 4.463 4.642 4.702 4.706 4.796 4.817 + 4.831 4.895 4.925 4.941 4.962 5.045 5.061 5.088 + 5.138 5.211 5.255 5.303 5.372 5.383 5.388 5.420 + 5.509 5.559 5.663 5.732 5.749 5.803 5.820 5.862 + 6.033 6.065 6.135 6.720 11.634 12.724 13.485 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331894 0.000000 + 2 C -0.120790 0.000000 + 3 N -0.424701 0.000000 + 4 H 0.098705 0.000000 + 5 H 0.105439 0.000000 + 6 H 0.100295 0.000000 + 7 H 0.119146 0.000000 + 8 H 0.110835 0.000000 + 9 H 0.169286 0.000000 + 10 H 0.173679 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0040 Y -0.7567 Z 0.2702 + Tot 1.2859 + Quadrupole Moments (Debye-Ang) + XX -24.3679 XY 2.2265 YY -20.0970 + XZ -0.1432 YZ -0.0476 ZZ -19.2532 + Octopole Moments (Debye-Ang^2) + XXX 4.1593 XXY -3.0365 XYY -1.8102 + YYY -1.5416 XXZ -0.5695 XYZ 0.4770 + YYZ 0.3208 XZZ -2.8166 YZZ -0.5111 + ZZZ 2.2978 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.0898 XXXY 16.9340 XXYY -36.5559 + XYYY 10.4466 YYYY -53.6294 XXXZ 15.6775 + XXYZ 0.6050 XYYZ 4.5511 YYYZ 4.3584 + XXZZ -37.9103 XYZZ 2.1220 YYZZ -18.2481 + XZZZ 11.2356 YZZZ 3.9550 ZZZZ -48.4778 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0054739 -0.0038989 0.0016822 -0.0028109 0.0007094 -0.0018806 + 2 0.0141859 -0.0109684 0.0047804 -0.0071858 -0.0002253 -0.0020468 + 3 0.0116361 -0.0125526 0.0057920 -0.0058570 -0.0030131 0.0017402 + 7 8 9 10 + 1 0.0021408 -0.0013762 -0.0001899 0.0001503 + 2 0.0023793 -0.0007365 -0.0001565 -0.0000261 + 3 -0.0005409 0.0029191 0.0000063 -0.0001301 + Max gradient component = 1.419E-02 + RMS gradient = 5.338E-03 + Gradient time: CPU 5.99 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2346800466 -0.2900940369 -0.0986080937 + 2 C -0.0924119167 0.4497912213 -0.3420255467 + 3 N -1.2421784693 -0.0228380716 0.4274906385 + 4 H 1.1455312030 -0.9573732950 0.7588837409 + 5 H 2.0968342791 0.3662230542 -0.0138555192 + 6 H 1.4311034903 -0.9807810313 -0.9217555560 + 7 H -0.3366431341 0.4752533248 -1.4022924385 + 8 H 0.0280317315 1.4910712699 -0.0370775439 + 9 H -1.4393800038 -0.9944738193 0.2143558786 + 10 H -1.0215703734 0.0116189168 1.4152421805 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146699690 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -10.000 -10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.937909 0.020079 0.045007 0.072048 0.075377 0.081293 + 0.082113 0.115214 0.143806 0.159691 0.160000 0.202372 + 0.220108 0.289367 0.347721 0.348143 0.348521 0.349403 + 0.360664 0.375309 0.454011 0.458128 1.076126 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000003 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00130171 + Step Taken. Stepsize is 0.245539 + + Maximum Tolerance Cnvgd? + Gradient 0.003897 0.000300 NO + Displacement 0.181497 0.001200 NO + Energy change -0.000562 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.194384 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2326674331 -0.3027017186 -0.1064775688 + 2 C -0.0913034780 0.4502522479 -0.3358596577 + 3 N -1.2435988592 -0.0166863397 0.4321035224 + 4 H 1.1415377720 -0.9771919618 0.7450508229 + 5 H 2.0768208498 0.3662804037 0.0307372468 + 6 H 1.4703599734 -0.9539475376 -0.9529891765 + 7 H -0.3689568172 0.4493940191 -1.3875218707 + 8 H 0.0545926964 1.4990673765 -0.0686164694 + 9 H -1.4382189640 -0.9890852740 0.2225277931 + 10 H -1.0299037531 0.0230163171 1.4214030985 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6870818089 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540278 + N ( 3) 2.550249 1.461364 + H ( 4) 1.090111 2.173905 2.590248 + H ( 5) 1.085799 2.200502 3.366444 1.786034 + H ( 6) 1.094167 2.188931 3.187870 1.729741 1.754570 + H ( 7) 2.184473 1.087697 2.072020 2.977349 2.828462 2.353991 + H ( 8) 2.153060 1.092116 2.057555 2.824069 2.320018 2.967119 + H ( 9) 2.777229 2.048822 1.013587 2.632170 3.772175 3.137341 + H ( 10) 2.749498 2.037516 1.012895 2.484558 3.421041 3.583785 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738022 + H ( 9) 2.409316 2.916188 + H ( 10) 2.916969 2.361148 1.621226 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000018 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17799 function pairs ( 22291 Cartesian) + Smallest overlap matrix eigenvalue = 7.05E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0650846339 3.46E-02 + 2 -134.9317355869 1.34E-02 + 3 -135.0964732311 3.96E-03 + 4 -135.1180299702 2.86E-03 + 5 -135.1472166242 2.87E-04 + 6 -135.1475158537 5.80E-05 + 7 -135.1475304619 8.47E-06 + 8 -135.1475308030 3.10E-06 + 9 -135.1475308403 8.75E-07 + 10 -135.1475308443 1.11E-07 + 11 -135.1475308443 2.74E-08 + 12 -135.1475308441 6.11E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 26.86 s + SCF energy in the final basis set = -135.1475308441 + Total energy in the final basis set = -135.1475308441 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.505 + -0.478 -0.474 -0.422 -0.394 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.193 0.229 + 0.257 0.300 0.324 0.338 0.366 0.383 0.414 0.451 + 0.465 0.476 0.508 0.510 0.521 0.527 0.533 0.586 + 0.598 0.604 0.613 0.649 0.783 0.800 0.868 0.878 + 0.933 0.948 0.975 1.000 1.016 1.040 1.090 1.100 + 1.100 1.134 1.155 1.178 1.231 1.242 1.288 1.309 + 1.313 1.337 1.340 1.368 1.381 1.407 1.449 1.512 + 1.554 1.561 1.597 1.624 1.690 1.725 1.817 1.851 + 2.203 2.243 2.289 2.374 2.395 2.491 2.499 2.538 + 2.594 2.635 2.672 2.675 2.806 2.812 2.844 2.867 + 2.885 2.939 2.949 2.973 3.009 3.014 3.040 3.058 + 3.086 3.113 3.149 3.197 3.232 3.248 3.301 3.307 + 3.323 3.343 3.366 3.394 3.425 3.443 3.474 3.479 + 3.505 3.543 3.551 3.583 3.624 3.645 3.655 3.697 + 3.732 3.754 3.798 3.852 3.873 3.879 3.895 3.930 + 3.942 3.968 3.995 4.015 4.061 4.077 4.094 4.120 + 4.152 4.169 4.198 4.257 4.280 4.304 4.339 4.346 + 4.418 4.446 4.458 4.628 4.706 4.710 4.792 4.816 + 4.835 4.901 4.926 4.948 4.965 5.031 5.053 5.077 + 5.137 5.217 5.265 5.304 5.363 5.372 5.381 5.417 + 5.512 5.564 5.662 5.730 5.752 5.800 5.819 5.860 + 6.040 6.063 6.131 6.720 11.575 12.728 13.540 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.505 + -0.478 -0.474 -0.422 -0.394 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.193 0.229 + 0.257 0.300 0.324 0.338 0.366 0.383 0.414 0.451 + 0.465 0.476 0.508 0.510 0.521 0.527 0.533 0.586 + 0.598 0.604 0.613 0.649 0.783 0.800 0.868 0.878 + 0.933 0.948 0.975 1.000 1.016 1.040 1.090 1.100 + 1.100 1.134 1.155 1.178 1.231 1.242 1.288 1.309 + 1.313 1.337 1.340 1.368 1.381 1.407 1.449 1.512 + 1.554 1.561 1.597 1.624 1.690 1.725 1.817 1.851 + 2.203 2.243 2.289 2.374 2.395 2.491 2.499 2.538 + 2.594 2.635 2.672 2.675 2.806 2.812 2.844 2.867 + 2.885 2.939 2.949 2.973 3.009 3.014 3.040 3.058 + 3.086 3.113 3.149 3.197 3.232 3.248 3.301 3.307 + 3.323 3.343 3.366 3.394 3.425 3.443 3.474 3.479 + 3.505 3.543 3.551 3.583 3.624 3.645 3.655 3.697 + 3.732 3.754 3.798 3.852 3.873 3.879 3.895 3.930 + 3.942 3.968 3.995 4.015 4.061 4.077 4.094 4.120 + 4.152 4.169 4.198 4.257 4.280 4.304 4.339 4.346 + 4.418 4.446 4.458 4.628 4.706 4.710 4.792 4.816 + 4.835 4.901 4.926 4.948 4.965 5.031 5.053 5.077 + 5.137 5.217 5.265 5.304 5.363 5.372 5.381 5.417 + 5.512 5.564 5.662 5.730 5.752 5.800 5.819 5.860 + 6.040 6.063 6.131 6.720 11.575 12.728 13.540 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331992 0.000000 + 2 C -0.121736 0.000000 + 3 N -0.424059 0.000000 + 4 H 0.098793 0.000000 + 5 H 0.104321 0.000000 + 6 H 0.101950 0.000000 + 7 H 0.118044 0.000000 + 8 H 0.112345 0.000000 + 9 H 0.170616 0.000000 + 10 H 0.171719 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0036 Y -0.7494 Z 0.2809 + Tot 1.2836 + Quadrupole Moments (Debye-Ang) + XX -24.3567 XY 2.2440 YY -20.0966 + XZ -0.1268 YZ -0.0175 ZZ -19.2511 + Octopole Moments (Debye-Ang^2) + XXX 4.0287 XXY -3.1253 XYY -1.7571 + YYY -1.3199 XXZ -0.5673 XYZ 0.5614 + YYZ 0.3002 XZZ -2.7419 YZZ -0.5518 + ZZZ 2.3071 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.8603 XXXY 17.1061 XXYY -36.6224 + XYYY 10.9900 YYYY -53.6507 XXXZ 15.9954 + XXYZ 0.7103 XYYZ 4.6189 YYYZ 4.0379 + XXZZ -37.6739 XYZZ 2.1390 YYZZ -18.3176 + XZZZ 11.4044 YZZZ 3.9969 ZZZZ -48.6840 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0033600 -0.0020512 0.0002673 -0.0017165 -0.0006197 0.0000730 + 2 0.0097479 -0.0058902 0.0013875 -0.0044783 -0.0005404 -0.0021508 + 3 0.0091746 -0.0061440 0.0014727 -0.0035749 -0.0022002 -0.0005103 + 7 8 9 10 + 1 -0.0005711 0.0012086 -0.0003431 0.0003927 + 2 0.0012423 0.0004870 -0.0000616 0.0002566 + 3 0.0010686 0.0006635 0.0003283 -0.0002783 + Max gradient component = 9.748E-03 + RMS gradient = 3.282E-03 + Gradient time: CPU 5.86 s wall 6.62 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2326674331 -0.3027017186 -0.1064775688 + 2 C -0.0913034780 0.4502522479 -0.3358596577 + 3 N -1.2435988592 -0.0166863397 0.4321035224 + 4 H 1.1415377720 -0.9771919618 0.7450508229 + 5 H 2.0768208498 0.3662804037 0.0307372468 + 6 H 1.4703599734 -0.9539475376 -0.9529891765 + 7 H -0.3689568172 0.4493940191 -1.3875218707 + 8 H 0.0545926964 1.4990673765 -0.0686164694 + 9 H -1.4382189640 -0.9890852740 0.2225277931 + 10 H -1.0299037531 0.0230163171 1.4214030985 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147530844 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -10.001 -10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.909594 0.013554 0.045017 0.072049 0.075175 0.081304 + 0.082253 0.115258 0.149625 0.159983 0.160000 0.161019 + 0.209369 0.220851 0.289450 0.347827 0.348199 0.348557 + 0.349461 0.365693 0.380223 0.454017 0.458204 1.122954 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000380 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00032238 + Step Taken. Stepsize is 0.135414 + + Maximum Tolerance Cnvgd? + Gradient 0.003200 0.000300 NO + Displacement 0.096986 0.001200 NO + Energy change -0.000831 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.105513 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2304585268 -0.3107092686 -0.1136138697 + 2 C -0.0907127816 0.4514540156 -0.3341532617 + 3 N -1.2421949612 -0.0127086506 0.4369063598 + 4 H 1.1362157908 -0.9875652781 0.7355355492 + 5 H 2.0673421414 0.3609546903 0.0597859751 + 6 H 1.4868325851 -0.9352789290 -0.9720473044 + 7 H -0.3756626356 0.4339151134 -1.3848982641 + 8 H 0.0573752437 1.5033683588 -0.0846975447 + 9 H -1.4332716612 -0.9864739434 0.2305912220 + 10 H -1.0323853949 0.0314414244 1.4269488790 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6741102536 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541111 + N ( 3) 2.550665 1.461469 + H ( 4) 1.089986 2.172640 2.587733 + H ( 5) 1.087002 2.195582 3.351847 1.772608 + H ( 6) 1.092119 2.195128 3.206849 1.743991 1.755532 + H ( 7) 2.179508 1.088838 2.066234 2.966921 2.839139 2.348196 + H ( 8) 2.160518 1.091184 2.063842 2.835741 2.316452 2.962725 + H ( 9) 2.769584 2.046714 1.013556 2.618632 3.754868 3.158476 + H ( 10) 2.758779 2.040745 1.012992 2.493844 3.403825 3.610566 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738325 + H ( 9) 2.397050 2.919032 + H ( 10) 2.915434 2.374705 1.621152 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000019 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 7.00E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0642489344 3.46E-02 + 2 -134.9320223092 1.34E-02 + 3 -135.0967312534 3.96E-03 + 4 -135.1182333099 2.86E-03 + 5 -135.1474197045 2.87E-04 + 6 -135.1477189577 5.79E-05 + 7 -135.1477335213 8.47E-06 + 8 -135.1477338617 3.11E-06 + 9 -135.1477338993 8.73E-07 + 10 -135.1477339032 1.09E-07 + 11 -135.1477339032 2.62E-08 + 12 -135.1477339030 5.42E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.04 s wall 25.51 s + SCF energy in the final basis set = -135.1477339030 + Total energy in the final basis set = -135.1477339030 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.504 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.229 + 0.257 0.302 0.322 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.528 0.533 0.586 + 0.598 0.604 0.612 0.648 0.784 0.804 0.865 0.879 + 0.937 0.953 0.973 1.000 1.017 1.043 1.087 1.099 + 1.103 1.133 1.154 1.169 1.230 1.241 1.290 1.309 + 1.317 1.336 1.340 1.368 1.381 1.407 1.449 1.515 + 1.554 1.561 1.596 1.625 1.690 1.722 1.817 1.846 + 2.204 2.240 2.287 2.376 2.395 2.497 2.499 2.534 + 2.593 2.633 2.673 2.675 2.807 2.811 2.841 2.869 + 2.886 2.940 2.953 2.974 3.005 3.012 3.045 3.056 + 3.088 3.111 3.150 3.197 3.230 3.250 3.306 3.308 + 3.320 3.342 3.365 3.396 3.425 3.438 3.477 3.481 + 3.504 3.543 3.552 3.582 3.630 3.640 3.653 3.691 + 3.734 3.753 3.798 3.855 3.872 3.878 3.896 3.937 + 3.940 3.964 3.986 4.014 4.061 4.078 4.091 4.118 + 4.154 4.170 4.201 4.259 4.282 4.306 4.338 4.345 + 4.423 4.445 4.456 4.619 4.705 4.713 4.796 4.818 + 4.834 4.898 4.926 4.951 4.967 5.025 5.052 5.079 + 5.138 5.224 5.271 5.306 5.351 5.367 5.379 5.419 + 5.513 5.567 5.662 5.732 5.747 5.798 5.819 5.860 + 6.041 6.063 6.131 6.719 11.551 12.730 13.569 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.504 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.229 + 0.257 0.302 0.322 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.528 0.533 0.586 + 0.598 0.604 0.612 0.648 0.784 0.804 0.865 0.879 + 0.937 0.953 0.973 1.000 1.017 1.043 1.087 1.099 + 1.103 1.133 1.154 1.169 1.230 1.241 1.290 1.309 + 1.317 1.336 1.340 1.368 1.381 1.407 1.449 1.515 + 1.554 1.561 1.596 1.625 1.690 1.722 1.817 1.846 + 2.204 2.240 2.287 2.376 2.395 2.497 2.499 2.534 + 2.593 2.633 2.673 2.675 2.807 2.811 2.841 2.869 + 2.886 2.940 2.953 2.974 3.005 3.012 3.045 3.056 + 3.088 3.111 3.150 3.197 3.230 3.250 3.306 3.308 + 3.320 3.342 3.365 3.396 3.425 3.438 3.477 3.481 + 3.504 3.543 3.552 3.582 3.630 3.640 3.653 3.691 + 3.734 3.753 3.798 3.855 3.872 3.878 3.896 3.937 + 3.940 3.964 3.986 4.014 4.061 4.078 4.091 4.118 + 4.154 4.170 4.201 4.259 4.282 4.306 4.338 4.345 + 4.423 4.445 4.456 4.619 4.705 4.713 4.796 4.818 + 4.834 4.898 4.926 4.951 4.967 5.025 5.052 5.079 + 5.138 5.224 5.271 5.306 5.351 5.367 5.379 5.419 + 5.513 5.567 5.662 5.732 5.747 5.798 5.819 5.860 + 6.041 6.063 6.131 6.719 11.551 12.730 13.569 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332523 0.000000 + 2 C -0.122150 0.000000 + 3 N -0.423897 0.000000 + 4 H 0.098564 0.000000 + 5 H 0.103422 0.000000 + 6 H 0.103799 0.000000 + 7 H 0.116692 0.000000 + 8 H 0.114022 0.000000 + 9 H 0.170854 0.000000 + 10 H 0.171216 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0055 Y -0.7419 Z 0.2880 + Tot 1.2824 + Quadrupole Moments (Debye-Ang) + XX -24.3740 XY 2.2307 YY -20.1058 + XZ -0.1319 YZ 0.0081 ZZ -19.2194 + Octopole Moments (Debye-Ang^2) + XXX 3.9725 XXY -3.1607 XYY -1.7707 + YYY -1.1845 XXZ -0.5333 XYZ 0.6071 + YYZ 0.3085 XZZ -2.6709 YZZ -0.5726 + ZZZ 2.3313 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.8864 XXXY 17.1664 XXYY -36.6531 + XYYY 11.2873 YYYY -53.6572 XXXZ 16.2893 + XXYZ 0.7817 XYYZ 4.6792 YYYZ 3.8743 + XXZZ -37.5011 XYZZ 2.1751 YYZZ -18.3914 + XZZZ 11.5150 YZZZ 4.0341 ZZZZ -48.9064 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0018015 -0.0009273 0.0001770 -0.0010454 -0.0005577 0.0003669 + 2 0.0049024 -0.0026934 0.0006435 -0.0024757 -0.0002719 -0.0010635 + 3 0.0049106 -0.0027209 0.0006975 -0.0020058 -0.0009135 -0.0005512 + 7 8 9 10 + 1 -0.0007461 0.0010288 -0.0002389 0.0001414 + 2 0.0004521 0.0004372 -0.0001394 0.0002088 + 3 0.0006058 -0.0001347 0.0002755 -0.0001633 + Max gradient component = 4.911E-03 + RMS gradient = 1.678E-03 + Gradient time: CPU 6.06 s wall 6.58 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2304585268 -0.3107092686 -0.1136138697 + 2 C -0.0907127816 0.4514540156 -0.3341532617 + 3 N -1.2421949612 -0.0127086506 0.4369063598 + 4 H 1.1362157908 -0.9875652781 0.7355355492 + 5 H 2.0673421414 0.3609546903 0.0597859751 + 6 H 1.4868325851 -0.9352789290 -0.9720473044 + 7 H -0.3756626356 0.4339151134 -1.3848982641 + 8 H 0.0573752437 1.5033683588 -0.0846975447 + 9 H -1.4332716612 -0.9864739434 0.2305912220 + 10 H -1.0323853949 0.0314414244 1.4269488790 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147733903 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -10.000 -10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.875666 0.012205 0.045021 0.072057 0.074540 0.081236 + 0.082054 0.115237 0.143076 0.159441 0.159997 0.160000 + 0.160199 0.194555 0.220374 0.289376 0.347562 0.348044 + 0.348438 0.349427 0.355231 0.371964 0.454044 0.457308 + 1.166981 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000277 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00006493 + Step Taken. Stepsize is 0.046152 + + Maximum Tolerance Cnvgd? + Gradient 0.002701 0.000300 NO + Displacement 0.029831 0.001200 NO + Energy change -0.000203 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.039279 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2293301288 -0.3136079383 -0.1166427948 + 2 C -0.0907732433 0.4517529527 -0.3340466391 + 3 N -1.2414087407 -0.0107520522 0.4391217735 + 4 H 1.1345158512 -0.9906108432 0.7322787727 + 5 H 2.0655541865 0.3569852809 0.0706663834 + 6 H 1.4895453471 -0.9274048848 -0.9792598226 + 7 H -0.3733333775 0.4275466593 -1.3859341420 + 8 H 0.0530346966 1.5043885392 -0.0888030325 + 9 H -1.4304886544 -0.9849613372 0.2337362406 + 10 H -1.0319793411 0.0350611564 1.4292410013 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6797235846 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541335 + N ( 3) 2.550519 1.461391 + H ( 4) 1.089950 2.172279 2.586713 + H ( 5) 1.088141 2.196024 3.347685 1.766516 + H ( 6) 1.090214 2.194489 3.210945 1.749116 1.756072 + H ( 7) 2.174613 1.089446 2.067968 2.961690 2.841626 2.339144 + H ( 8) 2.165539 1.090352 2.061538 2.840563 2.322111 2.961435 + H ( 9) 2.765523 2.044838 1.013419 2.613011 3.748297 3.162479 + H ( 10) 2.761313 2.041736 1.013062 2.496289 3.397657 3.617361 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738944 + H ( 9) 2.395013 2.915774 + H ( 10) 2.917717 2.375002 1.621261 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000019 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17814 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0647830333 3.46E-02 + 2 -134.9321442027 1.34E-02 + 3 -135.0967994554 3.96E-03 + 4 -135.1182772272 2.86E-03 + 5 -135.1474547946 2.87E-04 + 6 -135.1477542096 5.79E-05 + 7 -135.1477687444 8.47E-06 + 8 -135.1477690845 3.12E-06 + 9 -135.1477691221 8.72E-07 + 10 -135.1477691260 1.09E-07 + 11 -135.1477691260 2.61E-08 + 12 -135.1477691258 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 25.39 s + SCF energy in the final basis set = -135.1477691258 + Total energy in the final basis set = -135.1477691258 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.612 0.648 0.784 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.044 1.086 1.099 + 1.104 1.133 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.367 1.382 1.406 1.449 1.516 + 1.554 1.561 1.596 1.625 1.690 1.721 1.817 1.845 + 2.205 2.239 2.287 2.376 2.396 2.498 2.501 2.532 + 2.593 2.632 2.673 2.676 2.806 2.812 2.840 2.870 + 2.887 2.940 2.954 2.974 3.005 3.012 3.046 3.055 + 3.090 3.109 3.150 3.198 3.229 3.250 3.306 3.310 + 3.321 3.343 3.364 3.398 3.425 3.436 3.478 3.481 + 3.504 3.543 3.553 3.583 3.631 3.639 3.652 3.690 + 3.735 3.752 3.798 3.856 3.871 3.877 3.897 3.939 + 3.941 3.963 3.984 4.014 4.062 4.078 4.090 4.118 + 4.154 4.171 4.202 4.259 4.283 4.307 4.338 4.345 + 4.424 4.446 4.456 4.616 4.705 4.713 4.800 4.818 + 4.833 4.896 4.927 4.951 4.968 5.025 5.052 5.080 + 5.139 5.228 5.272 5.307 5.346 5.366 5.379 5.419 + 5.513 5.568 5.663 5.734 5.744 5.799 5.819 5.860 + 6.041 6.063 6.131 6.719 11.547 12.733 13.579 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.612 0.648 0.784 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.044 1.086 1.099 + 1.104 1.133 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.367 1.382 1.406 1.449 1.516 + 1.554 1.561 1.596 1.625 1.690 1.721 1.817 1.845 + 2.205 2.239 2.287 2.376 2.396 2.498 2.501 2.532 + 2.593 2.632 2.673 2.676 2.806 2.812 2.840 2.870 + 2.887 2.940 2.954 2.974 3.005 3.012 3.046 3.055 + 3.090 3.109 3.150 3.198 3.229 3.250 3.306 3.310 + 3.321 3.343 3.364 3.398 3.425 3.436 3.478 3.481 + 3.504 3.543 3.553 3.583 3.631 3.639 3.652 3.690 + 3.735 3.752 3.798 3.856 3.871 3.877 3.897 3.939 + 3.941 3.963 3.984 4.014 4.062 4.078 4.090 4.118 + 4.154 4.171 4.202 4.259 4.283 4.307 4.338 4.345 + 4.424 4.446 4.456 4.616 4.705 4.713 4.800 4.818 + 4.833 4.896 4.927 4.951 4.968 5.025 5.052 5.080 + 5.139 5.228 5.272 5.307 5.346 5.366 5.379 5.419 + 5.513 5.568 5.663 5.734 5.744 5.799 5.819 5.860 + 6.041 6.063 6.131 6.719 11.547 12.733 13.579 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332840 0.000000 + 2 C -0.122346 0.000000 + 3 N -0.423703 0.000000 + 4 H 0.098409 0.000000 + 5 H 0.103043 0.000000 + 6 H 0.104661 0.000000 + 7 H 0.116021 0.000000 + 8 H 0.114826 0.000000 + 9 H 0.170677 0.000000 + 10 H 0.171250 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0079 Y -0.7396 Z 0.2905 + Tot 1.2834 + Quadrupole Moments (Debye-Ang) + XX -24.3882 XY 2.2174 YY -20.1173 + XZ -0.1339 YZ 0.0221 ZZ -19.1962 + Octopole Moments (Debye-Ang^2) + XXX 3.9778 XXY -3.1706 XYY -1.7887 + YYY -1.1355 XXZ -0.5120 XYZ 0.6185 + YYZ 0.3180 XZZ -2.6295 YZZ -0.5818 + ZZZ 2.3375 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.7872 XXXY 17.1953 XXYY -36.6722 + XYYY 11.3893 YYYY -53.6350 XXXZ 16.4344 + XXYZ 0.8032 XYYZ 4.7084 YYYZ 3.8197 + XXZZ -37.4410 XYZZ 2.1990 YYZZ -18.4211 + XZZZ 11.5498 YZZZ 4.0430 ZZZZ -48.9988 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0011009 -0.0006827 0.0003096 -0.0007143 -0.0001614 0.0001093 + 2 0.0024929 -0.0017624 0.0008260 -0.0016151 -0.0001148 -0.0001815 + 3 0.0024520 -0.0018073 0.0009581 -0.0013422 -0.0001667 -0.0001220 + 7 8 9 10 + 1 -0.0002388 0.0002929 -0.0000276 0.0000123 + 2 0.0000842 0.0000971 0.0000003 0.0001733 + 3 0.0001094 -0.0001446 0.0001114 -0.0000479 + Max gradient component = 2.493E-03 + RMS gradient = 9.532E-04 + Gradient time: CPU 5.87 s wall 6.52 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2293301288 -0.3136079383 -0.1166427948 + 2 C -0.0907732433 0.4517529527 -0.3340466391 + 3 N -1.2414087407 -0.0107520522 0.4391217735 + 4 H 1.1345158512 -0.9906108432 0.7322787727 + 5 H 2.0655541865 0.3569852809 0.0706663834 + 6 H 1.4895453471 -0.9274048848 -0.9792598226 + 7 H -0.3733333775 0.4275466593 -1.3859341420 + 8 H 0.0530346966 1.5043885392 -0.0888030325 + 9 H -1.4304886544 -0.9849613372 0.2337362406 + 10 H -1.0319793411 0.0350611564 1.4292410013 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147769126 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -10.000 -10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013406 0.044432 0.072014 0.073379 0.080760 0.081828 + 0.115045 0.129745 0.157412 0.160000 0.160003 0.160216 + 0.187441 0.220326 0.289201 0.344205 0.347894 0.348303 + 0.349572 0.350816 0.371242 0.454067 0.456908 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000330 + Step Taken. Stepsize is 0.005978 + + Maximum Tolerance Cnvgd? + Gradient 0.000344 0.000300 NO + Displacement 0.003020 0.001200 NO + Energy change -0.000035 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006077 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2291447636 -0.3135580067 -0.1168504047 + 2 C -0.0908305768 0.4517552106 -0.3343582338 + 3 N -1.2411625892 -0.0104967011 0.4394693147 + 4 H 1.1342869770 -0.9900578209 0.7324803856 + 5 H 2.0660827992 0.3564858918 0.0710751848 + 6 H 1.4884796837 -0.9271267974 -0.9794531344 + 7 H -0.3717331951 0.4270488758 -1.3867375264 + 8 H 0.0514082444 1.5043013257 -0.0884531206 + 9 H -1.4306085763 -0.9845325230 0.2336636669 + 10 H -1.0310706774 0.0345780780 1.4295216085 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6833250615 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541217 + N ( 3) 2.550246 1.461420 + H ( 4) 1.089960 2.172069 2.586147 + H ( 5) 1.088458 2.196754 3.347874 1.766035 + H ( 6) 1.089865 2.193555 3.210062 1.749322 1.756387 + H ( 7) 2.173459 1.089504 2.069392 2.960975 2.841328 2.336678 + H ( 8) 2.166214 1.090208 2.060110 2.840490 2.324187 2.961570 + H ( 9) 2.765385 2.044646 1.013406 2.612956 3.748549 3.161649 + H ( 10) 2.760623 2.041901 1.013101 2.494899 3.397258 3.616099 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739271 + H ( 9) 2.395721 2.914520 + H ( 10) 2.918917 2.374046 1.621201 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000019 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0649754499 3.46E-02 + 2 -134.9321572295 1.34E-02 + 3 -135.0968001244 3.96E-03 + 4 -135.1182771306 2.86E-03 + 5 -135.1474566252 2.87E-04 + 6 -135.1477561558 5.79E-05 + 7 -135.1477706907 8.47E-06 + 8 -135.1477710307 3.12E-06 + 9 -135.1477710683 8.72E-07 + 10 -135.1477710723 1.09E-07 + 11 -135.1477710723 2.61E-08 + 12 -135.1477710721 5.33E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.06 s wall 25.72 s + SCF energy in the final basis set = -135.1477710721 + Total energy in the final basis set = -135.1477710721 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.784 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.044 1.086 1.099 + 1.104 1.133 1.155 1.164 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.449 1.516 + 1.554 1.561 1.596 1.625 1.690 1.721 1.817 1.845 + 2.205 2.239 2.287 2.375 2.396 2.498 2.501 2.532 + 2.593 2.632 2.673 2.676 2.806 2.812 2.840 2.869 + 2.887 2.940 2.954 2.974 3.005 3.012 3.046 3.054 + 3.091 3.109 3.149 3.198 3.229 3.250 3.306 3.310 + 3.321 3.343 3.364 3.398 3.425 3.437 3.478 3.481 + 3.504 3.543 3.554 3.583 3.631 3.640 3.653 3.690 + 3.736 3.752 3.798 3.857 3.871 3.877 3.897 3.939 + 3.941 3.963 3.984 4.014 4.062 4.078 4.089 4.118 + 4.154 4.171 4.202 4.259 4.283 4.307 4.339 4.345 + 4.424 4.446 4.457 4.617 4.705 4.713 4.801 4.818 + 4.833 4.896 4.927 4.950 4.968 5.026 5.052 5.080 + 5.139 5.229 5.272 5.307 5.345 5.366 5.379 5.419 + 5.513 5.568 5.663 5.734 5.743 5.799 5.819 5.860 + 6.041 6.063 6.131 6.719 11.548 12.733 13.580 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.784 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.044 1.086 1.099 + 1.104 1.133 1.155 1.164 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.449 1.516 + 1.554 1.561 1.596 1.625 1.690 1.721 1.817 1.845 + 2.205 2.239 2.287 2.375 2.396 2.498 2.501 2.532 + 2.593 2.632 2.673 2.676 2.806 2.812 2.840 2.869 + 2.887 2.940 2.954 2.974 3.005 3.012 3.046 3.054 + 3.091 3.109 3.149 3.198 3.229 3.250 3.306 3.310 + 3.321 3.343 3.364 3.398 3.425 3.437 3.478 3.481 + 3.504 3.543 3.554 3.583 3.631 3.640 3.653 3.690 + 3.736 3.752 3.798 3.857 3.871 3.877 3.897 3.939 + 3.941 3.963 3.984 4.014 4.062 4.078 4.089 4.118 + 4.154 4.171 4.202 4.259 4.283 4.307 4.339 4.345 + 4.424 4.446 4.457 4.617 4.705 4.713 4.801 4.818 + 4.833 4.896 4.927 4.950 4.968 5.026 5.052 5.080 + 5.139 5.229 5.272 5.307 5.345 5.366 5.379 5.419 + 5.513 5.568 5.663 5.734 5.743 5.799 5.819 5.860 + 6.041 6.063 6.131 6.719 11.548 12.733 13.580 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332817 0.000000 + 2 C -0.122322 0.000000 + 3 N -0.423670 0.000000 + 4 H 0.098352 0.000000 + 5 H 0.102996 0.000000 + 6 H 0.104723 0.000000 + 7 H 0.115968 0.000000 + 8 H 0.114890 0.000000 + 9 H 0.170581 0.000000 + 10 H 0.171298 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0081 Y -0.7404 Z 0.2895 + Tot 1.2839 + Quadrupole Moments (Debye-Ang) + XX -24.3902 XY 2.2168 YY -20.1216 + XZ -0.1315 YZ 0.0231 ZZ -19.1916 + Octopole Moments (Debye-Ang^2) + XXX 3.9778 XXY -3.1737 XYY -1.7924 + YYY -1.1364 XXZ -0.5115 XYZ 0.6200 + YYZ 0.3186 XZZ -2.6230 YZZ -0.5864 + ZZZ 2.3362 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.7251 XXXY 17.2007 XXYY -36.6716 + XYYY 11.3845 YYYY -53.6264 XXXZ 16.4599 + XXYZ 0.8016 XYYZ 4.7114 YYYZ 3.8244 + XXZZ -37.4451 XYZZ 2.2039 YYZZ -18.4246 + XZZZ 11.5521 YZZZ 4.0399 ZZZZ -49.0107 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0009613 -0.0007069 0.0003859 -0.0006954 0.0000120 -0.0000150 + 2 0.0022524 -0.0018242 0.0009931 -0.0015446 -0.0000560 -0.0000322 + 3 0.0021147 -0.0019645 0.0011536 -0.0012877 -0.0000401 -0.0000099 + 7 8 9 10 + 1 -0.0000244 0.0000858 0.0000121 -0.0000155 + 2 0.0000415 0.0000032 0.0000320 0.0001349 + 3 -0.0000098 -0.0000394 0.0000811 0.0000022 + Max gradient component = 2.252E-03 + RMS gradient = 9.164E-04 + Gradient time: CPU 5.93 s wall 6.24 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2291447636 -0.3135580067 -0.1168504047 + 2 C -0.0908305768 0.4517552106 -0.3343582338 + 3 N -1.2411625892 -0.0104967011 0.4394693147 + 4 H 1.1342869770 -0.9900578209 0.7324803856 + 5 H 2.0660827992 0.3564858918 0.0710751848 + 6 H 1.4884796837 -0.9271267974 -0.9794531344 + 7 H -0.3717331951 0.4270488758 -1.3867375264 + 8 H 0.0514082444 1.5043013257 -0.0884531206 + 9 H -1.4306085763 -0.9845325230 0.2336636669 + 10 H -1.0310706774 0.0345780780 1.4295216085 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147771072 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -10.000 -10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013279 0.033491 0.071731 0.073251 0.079610 0.081666 + 0.115430 0.138510 0.158993 0.160000 0.160077 0.160300 + 0.190419 0.220603 0.289928 0.346563 0.347856 0.348271 + 0.349536 0.354827 0.371448 0.454061 0.456885 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003854 + + Maximum Tolerance Cnvgd? + Gradient 0.000066 0.000300 YES + Displacement 0.002198 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003439 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2291670834 -0.3134068376 -0.1168054323 + 2 C -0.0908601088 0.4517509301 -0.3344983996 + 3 N -1.2410662493 -0.0103233548 0.4396173054 + 4 H 1.1343240532 -0.9895703076 0.7328014715 + 5 H 2.0662526414 0.3565861864 0.0708690844 + 6 H 1.4881569366 -0.9274717030 -0.9791086122 + 7 H -0.3715103605 0.4269125786 -1.3869225944 + 8 H 0.0510443688 1.5042589679 -0.0883151697 + 9 H -1.4312227582 -0.9840781050 0.2331347219 + 10 H -1.0302887533 0.0337391779 1.4295853656 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6842187638 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541210 + N ( 3) 2.550200 1.461418 + H ( 4) 1.089965 2.172006 2.585993 + H ( 5) 1.088496 2.196933 3.347978 1.766008 + H ( 6) 1.089825 2.193416 3.209767 1.749197 1.756546 + H ( 7) 2.173347 1.089485 2.069674 2.960944 2.841266 2.336457 + H ( 8) 2.166263 1.090191 2.059666 2.840231 2.324555 2.961776 + H ( 9) 2.765851 2.044599 1.013407 2.613757 3.749139 3.161569 + H ( 10) 2.759887 2.041875 1.013117 2.493636 3.396897 3.615011 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739428 + H ( 9) 2.395511 2.914149 + H ( 10) 2.919125 2.373970 1.621171 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000019 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0650184983 3.46E-02 + 2 -134.9321579409 1.34E-02 + 3 -135.0967999780 3.96E-03 + 4 -135.1182773225 2.86E-03 + 5 -135.1474568751 2.87E-04 + 6 -135.1477565090 5.79E-05 + 7 -135.1477710427 8.47E-06 + 8 -135.1477713828 3.12E-06 + 9 -135.1477714204 8.72E-07 + 10 -135.1477714243 1.09E-07 + 11 -135.1477714243 2.61E-08 + 12 -135.1477714241 5.34E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.91 s wall 25.96 s + SCF energy in the final basis set = -135.1477714241 + Total energy in the final basis set = -135.1477714241 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.783 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.044 1.087 1.099 + 1.104 1.133 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.449 1.516 + 1.554 1.561 1.596 1.625 1.690 1.721 1.817 1.845 + 2.205 2.239 2.287 2.375 2.396 2.498 2.501 2.532 + 2.593 2.632 2.673 2.676 2.806 2.812 2.840 2.869 + 2.888 2.940 2.954 2.974 3.005 3.011 3.046 3.054 + 3.091 3.109 3.149 3.198 3.229 3.250 3.306 3.310 + 3.321 3.343 3.364 3.397 3.425 3.437 3.478 3.481 + 3.504 3.543 3.554 3.583 3.631 3.640 3.653 3.690 + 3.736 3.752 3.798 3.856 3.871 3.878 3.897 3.939 + 3.941 3.963 3.984 4.014 4.062 4.078 4.089 4.118 + 4.153 4.171 4.202 4.259 4.283 4.307 4.339 4.345 + 4.424 4.446 4.457 4.617 4.705 4.712 4.801 4.818 + 4.833 4.896 4.927 4.950 4.968 5.026 5.052 5.080 + 5.139 5.229 5.272 5.307 5.345 5.366 5.379 5.419 + 5.513 5.568 5.663 5.734 5.743 5.799 5.819 5.860 + 6.041 6.063 6.131 6.719 11.549 12.733 13.579 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.783 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.044 1.087 1.099 + 1.104 1.133 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.449 1.516 + 1.554 1.561 1.596 1.625 1.690 1.721 1.817 1.845 + 2.205 2.239 2.287 2.375 2.396 2.498 2.501 2.532 + 2.593 2.632 2.673 2.676 2.806 2.812 2.840 2.869 + 2.888 2.940 2.954 2.974 3.005 3.011 3.046 3.054 + 3.091 3.109 3.149 3.198 3.229 3.250 3.306 3.310 + 3.321 3.343 3.364 3.397 3.425 3.437 3.478 3.481 + 3.504 3.543 3.554 3.583 3.631 3.640 3.653 3.690 + 3.736 3.752 3.798 3.856 3.871 3.878 3.897 3.939 + 3.941 3.963 3.984 4.014 4.062 4.078 4.089 4.118 + 4.153 4.171 4.202 4.259 4.283 4.307 4.339 4.345 + 4.424 4.446 4.457 4.617 4.705 4.712 4.801 4.818 + 4.833 4.896 4.927 4.950 4.968 5.026 5.052 5.080 + 5.139 5.229 5.272 5.307 5.345 5.366 5.379 5.419 + 5.513 5.568 5.663 5.734 5.743 5.799 5.819 5.860 + 6.041 6.063 6.131 6.719 11.549 12.733 13.579 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332795 0.000000 + 2 C -0.122323 0.000000 + 3 N -0.423646 0.000000 + 4 H 0.098326 0.000000 + 5 H 0.103007 0.000000 + 6 H 0.104713 0.000000 + 7 H 0.115984 0.000000 + 8 H 0.114885 0.000000 + 9 H 0.170556 0.000000 + 10 H 0.171292 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0079 Y -0.7416 Z 0.2883 + Tot 1.2841 + Quadrupole Moments (Debye-Ang) + XX -24.3890 XY 2.2187 YY -20.1240 + XZ -0.1276 YZ 0.0224 ZZ -19.1913 + Octopole Moments (Debye-Ang^2) + XXX 3.9719 XXY -3.1793 XYY -1.7914 + YYY -1.1402 XXZ -0.5173 XYZ 0.6216 + YYZ 0.3166 XZZ -2.6206 YZZ -0.5907 + ZZZ 2.3344 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.7011 XXXY 17.2098 XXYY -36.6710 + XYYY 11.3800 YYYY -53.6234 XXXZ 16.4697 + XXYZ 0.7992 XYYZ 4.7120 YYYZ 3.8290 + XXZZ -37.4536 XYZZ 2.2073 YYZZ -18.4254 + XZZZ 11.5542 YZZZ 4.0353 ZZZZ -49.0143 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0009695 -0.0007356 0.0004063 -0.0006979 0.0000385 -0.0000425 + 2 0.0022599 -0.0018696 0.0010597 -0.0015463 -0.0000479 -0.0000277 + 3 0.0020790 -0.0020534 0.0012002 -0.0012920 -0.0000145 0.0000115 + 7 8 9 10 + 1 0.0000150 0.0000382 0.0000175 -0.0000090 + 2 0.0000305 -0.0000178 0.0000412 0.0001182 + 3 -0.0000194 0.0000076 0.0000703 0.0000105 + Max gradient component = 2.260E-03 + RMS gradient = 9.297E-04 + Gradient time: CPU 5.98 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2291670834 -0.3134068376 -0.1168054323 + 2 C -0.0908601088 0.4517509301 -0.3344983996 + 3 N -1.2410662493 -0.0103233548 0.4396173054 + 4 H 1.1343240532 -0.9895703076 0.7328014715 + 5 H 2.0662526414 0.3565861864 0.0708690844 + 6 H 1.4881569366 -0.9274717030 -0.9791086122 + 7 H -0.3715103605 0.4269125786 -1.3869225944 + 8 H 0.0510443688 1.5042589679 -0.0883151697 + 9 H -1.4312227582 -0.9840781050 0.2331347219 + 10 H -1.0302887533 0.0337391779 1.4295853656 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147771424 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -10.000 -10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.009974 0.014764 0.072136 0.075811 0.081593 0.083102 + 0.115421 0.150935 0.159812 0.160015 0.160259 0.164044 + 0.204904 0.220484 0.290022 0.347592 0.347979 0.348540 + 0.349941 0.359087 0.380311 0.453988 0.458370 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.007875 + + Maximum Tolerance Cnvgd? + Gradient 0.000064 0.000300 YES + Displacement 0.004206 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541210 + N ( 3) 2.550200 1.461418 + H ( 4) 1.089965 2.172006 2.585993 + H ( 5) 1.088496 2.196933 3.347978 1.766008 + H ( 6) 1.089825 2.193416 3.209767 1.749197 1.756546 + H ( 7) 2.173347 1.089485 2.069674 2.960944 2.841266 2.336457 + H ( 8) 2.166263 1.090191 2.059666 2.840231 2.324555 2.961776 + H ( 9) 2.765851 2.044599 1.013407 2.613757 3.749139 3.161569 + H ( 10) 2.759887 2.041875 1.013117 2.493636 3.396897 3.615011 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739428 + H ( 9) 2.395511 2.914149 + H ( 10) 2.919125 2.373970 1.621171 + + Final energy is -135.147771424139 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2291670834 -0.3134068376 -0.1168054323 + 2 C -0.0908601088 0.4517509301 -0.3344983996 + 3 N -1.2410662493 -0.0103233548 0.4396173054 + 4 H 1.1343240532 -0.9895703076 0.7328014715 + 5 H 2.0662526414 0.3565861864 0.0708690844 + 6 H 1.4881569366 -0.9274717030 -0.9791086122 + 7 H -0.3715103605 0.4269125786 -1.3869225944 + 8 H 0.0510443688 1.5042589679 -0.0883151697 + 9 H -1.4312227582 -0.9840781050 0.2331347219 + 10 H -1.0302887533 0.0337391779 1.4295853656 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089485 +H 1 1.090191 2 105.883100 +N 1 1.461418 2 107.561648 3 -113.841772 0 +H 4 1.013117 1 109.883153 2 177.762821 0 +H 4 1.013407 1 110.094283 2 -65.540221 0 +C 1 1.541210 2 110.227889 3 118.493682 0 +H 7 1.088496 1 112.174712 2 -106.596192 0 +H 7 1.089825 1 111.809009 2 14.240412 0 +H 7 1.089965 1 110.093746 2 132.701691 0 +$end + +PES scan, value: -10.0000 energy: -135.1477714241 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541210 + N ( 3) 2.550200 1.461418 + H ( 4) 1.089965 2.172006 2.585993 + H ( 5) 1.088496 2.196933 3.347978 1.766008 + H ( 6) 1.089825 2.193416 3.209767 1.749197 1.756546 + H ( 7) 2.173347 1.089485 2.069674 2.960944 2.841266 2.336457 + H ( 8) 2.166263 1.090191 2.059666 2.840231 2.324555 2.961776 + H ( 9) 2.765851 2.044599 1.013407 2.613757 3.749139 3.161569 + H ( 10) 2.759887 2.041875 1.013117 2.493636 3.396897 3.615011 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739428 + H ( 9) 2.395511 2.914149 + H ( 10) 2.919125 2.373970 1.621171 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000019 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0650185003 3.46E-02 + 2 -134.9321579428 1.34E-02 + 3 -135.0967999800 3.96E-03 + 4 -135.1182773244 2.86E-03 + 5 -135.1474568770 2.87E-04 + 6 -135.1477565110 5.79E-05 + 7 -135.1477710447 8.47E-06 + 8 -135.1477713847 3.12E-06 + 9 -135.1477714223 8.72E-07 + 10 -135.1477714262 1.09E-07 + 11 -135.1477714263 2.61E-08 + 12 -135.1477714261 5.34E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.91 s wall 24.47 s + SCF energy in the final basis set = -135.1477714261 + Total energy in the final basis set = -135.1477714261 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.783 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.044 1.087 1.099 + 1.104 1.133 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.449 1.516 + 1.554 1.561 1.596 1.625 1.690 1.721 1.817 1.845 + 2.205 2.239 2.287 2.375 2.396 2.498 2.501 2.532 + 2.593 2.632 2.673 2.676 2.806 2.812 2.840 2.869 + 2.888 2.940 2.954 2.974 3.005 3.011 3.046 3.054 + 3.091 3.109 3.149 3.198 3.229 3.250 3.306 3.310 + 3.321 3.343 3.364 3.397 3.425 3.437 3.478 3.481 + 3.504 3.543 3.554 3.583 3.631 3.640 3.653 3.690 + 3.736 3.752 3.798 3.856 3.871 3.878 3.897 3.939 + 3.941 3.963 3.984 4.014 4.062 4.078 4.089 4.118 + 4.153 4.171 4.202 4.259 4.283 4.307 4.339 4.345 + 4.424 4.446 4.457 4.617 4.705 4.712 4.801 4.818 + 4.833 4.896 4.927 4.950 4.968 5.026 5.052 5.080 + 5.139 5.229 5.272 5.307 5.345 5.366 5.379 5.419 + 5.513 5.568 5.663 5.734 5.743 5.799 5.819 5.860 + 6.041 6.063 6.131 6.719 11.549 12.733 13.579 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.783 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.044 1.087 1.099 + 1.104 1.133 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.449 1.516 + 1.554 1.561 1.596 1.625 1.690 1.721 1.817 1.845 + 2.205 2.239 2.287 2.375 2.396 2.498 2.501 2.532 + 2.593 2.632 2.673 2.676 2.806 2.812 2.840 2.869 + 2.888 2.940 2.954 2.974 3.005 3.011 3.046 3.054 + 3.091 3.109 3.149 3.198 3.229 3.250 3.306 3.310 + 3.321 3.343 3.364 3.397 3.425 3.437 3.478 3.481 + 3.504 3.543 3.554 3.583 3.631 3.640 3.653 3.690 + 3.736 3.752 3.798 3.856 3.871 3.878 3.897 3.939 + 3.941 3.963 3.984 4.014 4.062 4.078 4.089 4.118 + 4.153 4.171 4.202 4.259 4.283 4.307 4.339 4.345 + 4.424 4.446 4.457 4.617 4.705 4.712 4.801 4.818 + 4.833 4.896 4.927 4.950 4.968 5.026 5.052 5.080 + 5.139 5.229 5.272 5.307 5.345 5.366 5.379 5.419 + 5.513 5.568 5.663 5.734 5.743 5.799 5.819 5.860 + 6.041 6.063 6.131 6.719 11.549 12.733 13.579 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332795 0.000000 + 2 C -0.122323 0.000000 + 3 N -0.423646 0.000000 + 4 H 0.098326 0.000000 + 5 H 0.103007 0.000000 + 6 H 0.104713 0.000000 + 7 H 0.115984 0.000000 + 8 H 0.114885 0.000000 + 9 H 0.170556 0.000000 + 10 H 0.171292 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0079 Y -0.7416 Z 0.2883 + Tot 1.2841 + Quadrupole Moments (Debye-Ang) + XX -24.3890 XY 2.2187 YY -20.1240 + XZ -0.1276 YZ 0.0224 ZZ -19.1913 + Octopole Moments (Debye-Ang^2) + XXX 3.9719 XXY -3.1793 XYY -1.7914 + YYY -1.1402 XXZ -0.5173 XYZ 0.6216 + YYZ 0.3166 XZZ -2.6206 YZZ -0.5907 + ZZZ 2.3344 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.7011 XXXY 17.2098 XXYY -36.6710 + XYYY 11.3800 YYYY -53.6234 XXXZ 16.4697 + XXYZ 0.7992 XYYZ 4.7120 YYYZ 3.8290 + XXZZ -37.4536 XYZZ 2.2073 YYZZ -18.4254 + XZZZ 11.5542 YZZZ 4.0353 ZZZZ -49.0143 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0009695 -0.0007356 0.0004063 -0.0006979 0.0000385 -0.0000425 + 2 0.0022599 -0.0018696 0.0010597 -0.0015463 -0.0000479 -0.0000277 + 3 0.0020790 -0.0020534 0.0012002 -0.0012920 -0.0000145 0.0000115 + 7 8 9 10 + 1 0.0000150 0.0000382 0.0000175 -0.0000090 + 2 0.0000305 -0.0000178 0.0000412 0.0001182 + 3 -0.0000194 0.0000076 0.0000703 0.0000105 + Max gradient component = 2.260E-03 + RMS gradient = 9.297E-04 + Gradient time: CPU 6.01 s wall 6.24 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2291670834 -0.3134068376 -0.1168054323 + 2 C -0.0908601088 0.4517509301 -0.3344983996 + 3 N -1.2410662493 -0.0103233548 0.4396173054 + 4 H 1.1343240532 -0.9895703076 0.7328014715 + 5 H 2.0662526414 0.3565861864 0.0708690844 + 6 H 1.4881569366 -0.9274717030 -0.9791086122 + 7 H -0.3715103605 0.4269125786 -1.3869225944 + 8 H 0.0510443688 1.5042589679 -0.0883151697 + 9 H -1.4312227582 -0.9840781050 0.2331347219 + 10 H -1.0302887533 0.0337391779 1.4295853656 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147771426 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -10.000 0.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053915 0.071962 0.075678 0.080980 + 0.081659 0.115564 0.136712 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220121 0.284120 0.347906 0.348167 + 0.348329 0.348722 0.349870 0.367874 0.454069 0.454546 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01640079 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01367600 + Step Taken. Stepsize is 0.171936 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171929 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.272249 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2343454368 -0.2986932920 -0.1039892766 + 2 C -0.0983753434 0.4328153562 -0.3572064014 + 3 N -1.2361957338 -0.0008949558 0.4509156961 + 4 H 1.1049879203 -1.0519721905 0.6731046150 + 5 H 2.0693262126 0.3652201569 0.1122731250 + 6 H 1.5048317125 -0.8913201198 -0.9777315446 + 7 H -0.3463860251 0.4171769652 -1.4179544666 + 8 H 0.0128232689 1.4841646982 -0.0910146395 + 9 H -1.4341634848 -0.9794130497 0.2767915312 + 10 H -1.0071971108 0.0713139641 1.4351691019 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7025404123 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541223 + N ( 3) 2.549544 1.461438 + H ( 4) 1.089971 2.171225 2.575902 + H ( 5) 1.088459 2.218989 3.342932 1.803584 + H ( 6) 1.089860 2.169944 3.216694 1.706149 1.756604 + H ( 7) 2.176623 1.089468 2.111687 2.938948 2.860063 2.309322 + H ( 8) 2.161219 1.090210 2.014731 2.865082 2.350014 2.941986 + H ( 9) 2.780164 2.044669 1.013414 2.570918 3.756267 3.196761 + H ( 10) 2.744162 2.041874 1.013119 2.510745 3.361760 3.613730 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740191 + H ( 9) 2.450691 2.880671 + H ( 10) 2.949001 2.316425 1.621162 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000023 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17795 function pairs ( 22285 Cartesian) + Smallest overlap matrix eigenvalue = 6.74E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0663721862 3.46E-02 + 2 -134.9300593096 1.34E-02 + 3 -135.0946651943 3.96E-03 + 4 -135.1161791108 2.86E-03 + 5 -135.1453868251 2.87E-04 + 6 -135.1456861336 5.81E-05 + 7 -135.1457007754 8.54E-06 + 8 -135.1457011221 3.11E-06 + 9 -135.1457011595 8.80E-07 + 10 -135.1457011635 1.18E-07 + 11 -135.1457011636 3.09E-08 + 12 -135.1457011634 7.23E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 25.68 s + SCF energy in the final basis set = -135.1457011634 + Total energy in the final basis set = -135.1457011634 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.481 -0.472 -0.420 -0.394 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.151 0.194 0.231 + 0.256 0.300 0.320 0.345 0.367 0.383 0.415 0.451 + 0.464 0.474 0.508 0.509 0.522 0.526 0.533 0.587 + 0.597 0.604 0.609 0.651 0.783 0.810 0.858 0.883 + 0.943 0.961 0.970 0.994 1.016 1.050 1.086 1.100 + 1.101 1.128 1.148 1.157 1.225 1.241 1.292 1.311 + 1.330 1.336 1.348 1.368 1.387 1.404 1.442 1.511 + 1.550 1.559 1.599 1.625 1.690 1.717 1.812 1.856 + 2.201 2.240 2.286 2.369 2.404 2.497 2.504 2.541 + 2.597 2.630 2.673 2.675 2.800 2.814 2.841 2.877 + 2.886 2.933 2.953 2.968 3.003 3.017 3.042 3.069 + 3.092 3.111 3.146 3.199 3.231 3.246 3.289 3.302 + 3.327 3.341 3.366 3.401 3.424 3.443 3.473 3.483 + 3.504 3.538 3.548 3.590 3.611 3.647 3.655 3.697 + 3.734 3.744 3.801 3.852 3.874 3.883 3.892 3.918 + 3.940 3.974 3.991 4.011 4.068 4.077 4.090 4.112 + 4.159 4.182 4.196 4.263 4.269 4.306 4.343 4.350 + 4.415 4.450 4.456 4.628 4.694 4.700 4.804 4.814 + 4.841 4.891 4.919 4.952 4.981 5.037 5.052 5.080 + 5.142 5.230 5.249 5.316 5.365 5.373 5.387 5.422 + 5.514 5.572 5.661 5.728 5.737 5.806 5.820 5.860 + 6.031 6.065 6.142 6.718 11.540 12.738 13.581 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.481 -0.472 -0.420 -0.394 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.151 0.194 0.231 + 0.256 0.300 0.320 0.345 0.367 0.383 0.415 0.451 + 0.464 0.474 0.508 0.509 0.522 0.526 0.533 0.587 + 0.597 0.604 0.609 0.651 0.783 0.810 0.858 0.883 + 0.943 0.961 0.970 0.994 1.016 1.050 1.086 1.100 + 1.101 1.128 1.148 1.157 1.225 1.241 1.292 1.311 + 1.330 1.336 1.348 1.368 1.387 1.404 1.442 1.511 + 1.550 1.559 1.599 1.625 1.690 1.717 1.812 1.856 + 2.201 2.240 2.286 2.369 2.404 2.497 2.504 2.541 + 2.597 2.630 2.673 2.675 2.800 2.814 2.841 2.877 + 2.886 2.933 2.953 2.968 3.003 3.017 3.042 3.069 + 3.092 3.111 3.146 3.199 3.231 3.246 3.289 3.302 + 3.327 3.341 3.366 3.401 3.424 3.443 3.473 3.483 + 3.504 3.538 3.548 3.590 3.611 3.647 3.655 3.697 + 3.734 3.744 3.801 3.852 3.874 3.883 3.892 3.918 + 3.940 3.974 3.991 4.011 4.068 4.077 4.090 4.112 + 4.159 4.182 4.196 4.263 4.269 4.306 4.343 4.350 + 4.415 4.450 4.456 4.628 4.694 4.700 4.804 4.814 + 4.841 4.891 4.919 4.952 4.981 5.037 5.052 5.080 + 5.142 5.230 5.249 5.316 5.365 5.373 5.387 5.422 + 5.514 5.572 5.661 5.728 5.737 5.806 5.820 5.860 + 6.031 6.065 6.142 6.718 11.540 12.738 13.581 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336072 0.000000 + 2 C -0.120914 0.000000 + 3 N -0.423912 0.000000 + 4 H 0.099455 0.000000 + 5 H 0.107921 0.000000 + 6 H 0.100770 0.000000 + 7 H 0.118901 0.000000 + 8 H 0.112095 0.000000 + 9 H 0.167562 0.000000 + 10 H 0.174194 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0072 Y -0.7451 Z 0.2856 + Tot 1.2850 + Quadrupole Moments (Debye-Ang) + XX -24.4062 XY 2.2027 YY -20.0973 + XZ -0.1661 YZ 0.0158 ZZ -19.2111 + Octopole Moments (Debye-Ang^2) + XXX 4.0798 XXY -3.0434 XYY -1.7718 + YYY -1.4847 XXZ -0.4699 XYZ 0.6342 + YYZ 0.4738 XZZ -2.7561 YZZ -0.3845 + ZZZ 2.1633 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.9056 XXXY 17.6565 XXYY -36.5286 + XYYY 11.2287 YYYY -52.8003 XXXZ 16.6770 + XXYZ 0.7486 XYYZ 4.7523 YYYZ 3.7547 + XXZZ -37.9179 XYZZ 2.3640 YYZZ -18.4779 + XZZZ 11.5083 YZZZ 4.1604 ZZZZ -49.7202 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0042387 -0.0043418 0.0029237 -0.0022459 0.0019578 -0.0030752 + 2 0.0113268 -0.0118836 0.0066507 -0.0059714 0.0008763 -0.0020767 + 3 0.0100621 -0.0125105 0.0066681 -0.0059450 -0.0029910 0.0025526 + 7 8 9 10 + 1 0.0039508 -0.0035481 0.0008162 -0.0006762 + 2 0.0026401 -0.0017167 0.0004555 -0.0003010 + 3 -0.0020591 0.0040759 -0.0006269 0.0007737 + Max gradient component = 1.251E-02 + RMS gradient = 5.268E-03 + Gradient time: CPU 5.89 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2343454368 -0.2986932920 -0.1039892766 + 2 C -0.0983753434 0.4328153562 -0.3572064014 + 3 N -1.2361957338 -0.0008949558 0.4509156961 + 4 H 1.1049879203 -1.0519721905 0.6731046150 + 5 H 2.0693262126 0.3652201569 0.1122731250 + 6 H 1.5048317125 -0.8913201198 -0.9777315446 + 7 H -0.3463860251 0.4171769652 -1.4179544666 + 8 H 0.0128232689 1.4841646982 -0.0910146395 + 9 H -1.4341634848 -0.9794130497 0.2767915312 + 10 H -1.0071971108 0.0713139641 1.4351691019 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.145701163 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -0.149 0.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.956096 0.045001 0.065330 0.071962 0.076446 0.081046 + 0.081874 0.115565 0.146759 0.160000 0.166144 0.220128 + 0.284258 0.347982 0.348168 0.348589 0.349264 0.351837 + 0.368058 0.454128 0.454666 1.049158 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00005780 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079552 + Step Taken. Stepsize is 0.091531 + + Maximum Tolerance Cnvgd? + Gradient 0.008513 0.000300 NO + Displacement 0.066752 0.001200 NO + Energy change 0.002070 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.080701 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2341956171 -0.3010681463 -0.1048255008 + 2 C -0.0984163598 0.4330716031 -0.3559268523 + 3 N -1.2381590694 -0.0011374179 0.4504569782 + 4 H 1.1053220093 -1.0588437389 0.6677089991 + 5 H 2.0605663116 0.3653648461 0.1278626449 + 6 H 1.5217477871 -0.8804164411 -0.9844143095 + 7 H -0.3640607840 0.4102507153 -1.4110224952 + 8 H 0.0289371867 1.4872209892 -0.1036671976 + 9 H -1.4429965788 -0.9795477863 0.2815310295 + 10 H -1.0031392668 0.0735029098 1.4326544443 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6630555353 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542034 + N ( 3) 2.551634 1.462124 + H ( 4) 1.089790 2.173161 2.580280 + H ( 5) 1.086814 2.213559 3.334663 1.797859 + H ( 6) 1.091791 2.178343 3.232503 1.713114 1.754838 + H ( 7) 2.183243 1.088262 2.097235 2.939124 2.872107 2.324670 + H ( 8) 2.156531 1.091368 2.031698 2.869856 2.332313 2.934264 + H ( 9) 2.788721 2.051766 1.013795 2.578633 3.755976 3.225237 + H ( 10) 2.740404 2.036378 1.012678 2.512560 3.342747 3.623153 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738819 + H ( 9) 2.441389 2.898261 + H ( 10) 2.933994 2.328962 1.620949 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000022 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17792 function pairs ( 22282 Cartesian) + Smallest overlap matrix eigenvalue = 6.76E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0637731308 3.46E-02 + 2 -134.9305946776 1.34E-02 + 3 -135.0953124775 3.96E-03 + 4 -135.1167861692 2.86E-03 + 5 -135.1459699852 2.87E-04 + 6 -135.1462693822 5.80E-05 + 7 -135.1462839942 8.53E-06 + 8 -135.1462843394 3.10E-06 + 9 -135.1462843766 8.79E-07 + 10 -135.1462843806 1.15E-07 + 11 -135.1462843806 2.96E-08 + 12 -135.1462843805 6.92E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 26.40 s + SCF energy in the final basis set = -135.1462843805 + Total energy in the final basis set = -135.1462843805 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.504 + -0.480 -0.473 -0.420 -0.394 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.114 0.139 0.151 0.195 0.231 + 0.256 0.302 0.318 0.345 0.367 0.384 0.414 0.451 + 0.465 0.473 0.507 0.509 0.522 0.526 0.533 0.587 + 0.596 0.604 0.610 0.650 0.784 0.814 0.855 0.883 + 0.945 0.961 0.971 0.993 1.016 1.051 1.085 1.100 + 1.102 1.126 1.151 1.154 1.227 1.239 1.292 1.313 + 1.330 1.336 1.345 1.367 1.386 1.403 1.442 1.514 + 1.550 1.558 1.597 1.625 1.691 1.719 1.811 1.855 + 2.202 2.240 2.285 2.372 2.401 2.497 2.504 2.539 + 2.595 2.631 2.673 2.674 2.798 2.815 2.838 2.879 + 2.885 2.935 2.956 2.968 3.001 3.015 3.043 3.069 + 3.089 3.111 3.146 3.198 3.230 3.248 3.293 3.305 + 3.323 3.340 3.368 3.398 3.424 3.441 3.475 3.488 + 3.504 3.537 3.546 3.589 3.612 3.645 3.653 3.694 + 3.734 3.747 3.798 3.854 3.877 3.881 3.891 3.922 + 3.940 3.969 3.986 4.010 4.068 4.078 4.089 4.110 + 4.163 4.179 4.196 4.267 4.270 4.307 4.344 4.350 + 4.419 4.448 4.455 4.621 4.695 4.704 4.802 4.809 + 4.843 4.893 4.918 4.956 4.983 5.030 5.046 5.077 + 5.139 5.231 5.252 5.315 5.361 5.370 5.386 5.423 + 5.515 5.573 5.660 5.728 5.743 5.802 5.821 5.859 + 6.033 6.063 6.137 6.718 11.524 12.732 13.589 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.504 + -0.480 -0.473 -0.420 -0.394 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.114 0.139 0.151 0.195 0.231 + 0.256 0.302 0.318 0.345 0.367 0.384 0.414 0.451 + 0.465 0.473 0.507 0.509 0.522 0.526 0.533 0.587 + 0.596 0.604 0.610 0.650 0.784 0.814 0.855 0.883 + 0.945 0.961 0.971 0.993 1.016 1.051 1.085 1.100 + 1.102 1.126 1.151 1.154 1.227 1.239 1.292 1.313 + 1.330 1.336 1.345 1.367 1.386 1.403 1.442 1.514 + 1.550 1.558 1.597 1.625 1.691 1.719 1.811 1.855 + 2.202 2.240 2.285 2.372 2.401 2.497 2.504 2.539 + 2.595 2.631 2.673 2.674 2.798 2.815 2.838 2.879 + 2.885 2.935 2.956 2.968 3.001 3.015 3.043 3.069 + 3.089 3.111 3.146 3.198 3.230 3.248 3.293 3.305 + 3.323 3.340 3.368 3.398 3.424 3.441 3.475 3.488 + 3.504 3.537 3.546 3.589 3.612 3.645 3.653 3.694 + 3.734 3.747 3.798 3.854 3.877 3.881 3.891 3.922 + 3.940 3.969 3.986 4.010 4.068 4.078 4.089 4.110 + 4.163 4.179 4.196 4.267 4.270 4.307 4.344 4.350 + 4.419 4.448 4.455 4.621 4.695 4.704 4.802 4.809 + 4.843 4.893 4.918 4.956 4.983 5.030 5.046 5.077 + 5.139 5.231 5.252 5.315 5.361 5.370 5.386 5.423 + 5.515 5.573 5.660 5.728 5.743 5.802 5.821 5.859 + 6.033 6.063 6.137 6.718 11.524 12.732 13.589 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336181 0.000000 + 2 C -0.121255 0.000000 + 3 N -0.423960 0.000000 + 4 H 0.099750 0.000000 + 5 H 0.107967 0.000000 + 6 H 0.100696 0.000000 + 7 H 0.118955 0.000000 + 8 H 0.112284 0.000000 + 9 H 0.168883 0.000000 + 10 H 0.172860 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0077 Y -0.7459 Z 0.2848 + Tot 1.2857 + Quadrupole Moments (Debye-Ang) + XX -24.3755 XY 2.2374 YY -20.0886 + XZ -0.1346 YZ 0.0032 ZZ -19.2408 + Octopole Moments (Debye-Ang^2) + XXX 4.0177 XXY -3.1358 XYY -1.7497 + YYY -1.4229 XXZ -0.5153 XYZ 0.6735 + YYZ 0.4751 XZZ -2.6965 YZZ -0.3936 + ZZZ 2.1456 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.2640 XXXY 17.7009 XXYY -36.5322 + XYYY 11.3606 YYYY -52.7878 XXXZ 16.6904 + XXYZ 0.7533 XYYZ 4.7457 YYYZ 3.6663 + XXZZ -37.9072 XYZZ 2.3530 YYZZ -18.4830 + XZZZ 11.5926 YZZZ 4.2013 ZZZZ -49.8115 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0041464 -0.0034858 0.0014577 -0.0017866 0.0008629 -0.0019831 + 2 0.0112994 -0.0094543 0.0040342 -0.0053097 0.0002658 -0.0025765 + 3 0.0108357 -0.0104396 0.0044036 -0.0053383 -0.0030647 0.0012924 + 7 8 9 10 + 1 0.0021428 -0.0013226 -0.0001770 0.0001454 + 2 0.0024550 -0.0006247 -0.0001144 0.0000252 + 3 -0.0006850 0.0030049 0.0001016 -0.0001105 + Max gradient component = 1.130E-02 + RMS gradient = 4.529E-03 + Gradient time: CPU 6.08 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2341956171 -0.3010681463 -0.1048255008 + 2 C -0.0984163598 0.4330716031 -0.3559268523 + 3 N -1.2381590694 -0.0011374179 0.4504569782 + 4 H 1.1053220093 -1.0588437389 0.6677089991 + 5 H 2.0605663116 0.3653648461 0.1278626449 + 6 H 1.5217477871 -0.8804164411 -0.9844143095 + 7 H -0.3640607840 0.4102507153 -1.4110224952 + 8 H 0.0289371867 1.4872209892 -0.1036671976 + 9 H -1.4429965788 -0.9795477863 0.2815310295 + 10 H -1.0031392668 0.0735029098 1.4326544443 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146284380 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 0.000 0.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.938171 0.019506 0.045007 0.071962 0.075083 0.081104 + 0.081765 0.115581 0.144201 0.159867 0.160000 0.205509 + 0.220121 0.284979 0.348004 0.348149 0.348596 0.349427 + 0.361808 0.375307 0.454287 0.457932 1.075965 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00138910 + Step Taken. Stepsize is 0.256774 + + Maximum Tolerance Cnvgd? + Gradient 0.004032 0.000300 NO + Displacement 0.190801 0.001200 NO + Energy change -0.000583 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.200100 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2309255063 -0.3124972294 -0.1140094524 + 2 C -0.0971963410 0.4352007797 -0.3511240121 + 3 N -1.2375420659 0.0042336885 0.4554522135 + 4 H 1.0989765524 -1.0762009052 0.6513989558 + 5 H 2.0369340737 0.3557453601 0.1735772819 + 6 H 1.5603186243 -0.8462439770 -1.0091987409 + 7 H -0.3979756527 0.3842954099 -1.3951269817 + 8 H 0.0546588821 1.4953755605 -0.1386874318 + 9 H -1.4383425573 -0.9750529519 0.2894796096 + 10 H -1.0067601688 0.0835417976 1.4385962987 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6492240978 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542460 + N ( 3) 2.553025 1.461741 + H ( 4) 1.089268 2.172606 2.581676 + H ( 5) 1.085774 2.199122 3.305330 1.777230 + H ( 6) 1.093046 2.196023 3.270556 1.738764 1.752398 + H ( 7) 2.186344 1.087659 2.067356 2.926121 2.896625 2.344799 + H ( 8) 2.156992 1.091861 2.060653 2.885800 2.307744 2.916845 + H ( 9) 2.779708 2.048868 1.013346 2.564996 3.723171 3.270340 + H ( 10) 2.752212 2.038153 1.012977 2.529587 3.307332 3.666892 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737244 + H ( 9) 2.401685 2.918115 + H ( 10) 2.913942 2.368060 1.620912 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000023 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17817 function pairs ( 22318 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0632913605 3.46E-02 + 2 -134.9315824820 1.34E-02 + 3 -135.0962719682 3.96E-03 + 4 -135.1176913288 2.86E-03 + 5 -135.1468449369 2.86E-04 + 6 -135.1471433529 5.79E-05 + 7 -135.1471579067 8.50E-06 + 8 -135.1471582488 3.10E-06 + 9 -135.1471582859 8.73E-07 + 10 -135.1471582898 1.10E-07 + 11 -135.1471582899 2.65E-08 + 12 -135.1471582897 5.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 25.68 s + SCF energy in the final basis set = -135.1471582897 + Total energy in the final basis set = -135.1471582897 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.567 -0.504 + -0.479 -0.474 -0.420 -0.394 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.230 + 0.256 0.308 0.314 0.344 0.367 0.384 0.413 0.451 + 0.465 0.471 0.507 0.509 0.522 0.527 0.533 0.586 + 0.596 0.604 0.611 0.647 0.784 0.822 0.849 0.884 + 0.949 0.959 0.973 0.991 1.016 1.056 1.079 1.099 + 1.108 1.123 1.148 1.155 1.230 1.237 1.293 1.318 + 1.330 1.336 1.342 1.366 1.384 1.403 1.443 1.520 + 1.551 1.558 1.596 1.626 1.691 1.717 1.813 1.848 + 2.205 2.238 2.283 2.375 2.397 2.497 2.511 2.532 + 2.592 2.630 2.674 2.676 2.795 2.819 2.832 2.883 + 2.886 2.937 2.961 2.970 2.997 3.011 3.051 3.064 + 3.089 3.108 3.148 3.199 3.229 3.251 3.304 3.311 + 3.315 3.343 3.365 3.401 3.425 3.431 3.479 3.496 + 3.507 3.534 3.545 3.587 3.624 3.636 3.650 3.687 + 3.736 3.751 3.798 3.859 3.875 3.881 3.891 3.935 + 3.942 3.960 3.975 4.009 4.062 4.080 4.091 4.108 + 4.171 4.174 4.200 4.271 4.274 4.310 4.344 4.347 + 4.432 4.442 4.456 4.606 4.704 4.707 4.801 4.812 + 4.838 4.892 4.924 4.961 4.981 5.019 5.040 5.081 + 5.139 5.235 5.265 5.316 5.349 5.358 5.381 5.427 + 5.515 5.576 5.660 5.730 5.746 5.796 5.824 5.859 + 6.040 6.062 6.133 6.718 11.504 12.734 13.625 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.567 -0.504 + -0.479 -0.474 -0.420 -0.394 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.230 + 0.256 0.308 0.314 0.344 0.367 0.384 0.413 0.451 + 0.465 0.471 0.507 0.509 0.522 0.527 0.533 0.586 + 0.596 0.604 0.611 0.647 0.784 0.822 0.849 0.884 + 0.949 0.959 0.973 0.991 1.016 1.056 1.079 1.099 + 1.108 1.123 1.148 1.155 1.230 1.237 1.293 1.318 + 1.330 1.336 1.342 1.366 1.384 1.403 1.443 1.520 + 1.551 1.558 1.596 1.626 1.691 1.717 1.813 1.848 + 2.205 2.238 2.283 2.375 2.397 2.497 2.511 2.532 + 2.592 2.630 2.674 2.676 2.795 2.819 2.832 2.883 + 2.886 2.937 2.961 2.970 2.997 3.011 3.051 3.064 + 3.089 3.108 3.148 3.199 3.229 3.251 3.304 3.311 + 3.315 3.343 3.365 3.401 3.425 3.431 3.479 3.496 + 3.507 3.534 3.545 3.587 3.624 3.636 3.650 3.687 + 3.736 3.751 3.798 3.859 3.875 3.881 3.891 3.935 + 3.942 3.960 3.975 4.009 4.062 4.080 4.091 4.108 + 4.171 4.174 4.200 4.271 4.274 4.310 4.344 4.347 + 4.432 4.442 4.456 4.606 4.704 4.707 4.801 4.812 + 4.838 4.892 4.924 4.961 4.981 5.019 5.040 5.081 + 5.139 5.235 5.265 5.316 5.349 5.358 5.381 5.427 + 5.515 5.576 5.660 5.730 5.746 5.796 5.824 5.859 + 6.040 6.062 6.133 6.718 11.504 12.734 13.625 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335776 0.000000 + 2 C -0.122142 0.000000 + 3 N -0.423633 0.000000 + 4 H 0.099833 0.000000 + 5 H 0.106719 0.000000 + 6 H 0.101935 0.000000 + 7 H 0.117754 0.000000 + 8 H 0.113808 0.000000 + 9 H 0.170499 0.000000 + 10 H 0.171003 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0103 Y -0.7372 Z 0.2943 + Tot 1.2848 + Quadrupole Moments (Debye-Ang) + XX -24.3585 XY 2.2489 YY -20.1009 + XZ -0.1185 YZ 0.0091 ZZ -19.2358 + Octopole Moments (Debye-Ang^2) + XXX 3.9206 XXY -3.2389 XYY -1.7396 + YYY -1.2229 XXZ -0.5713 XYZ 0.7297 + YYZ 0.4752 XZZ -2.5809 YZZ -0.4221 + ZZZ 2.1983 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.5021 XXXY 17.7035 XXYY -36.6053 + XYYY 11.8592 YYYY -52.8293 XXXZ 16.9091 + XXYZ 0.8326 XYYZ 4.8354 YYYZ 3.3535 + XXZZ -37.5582 XYZZ 2.3988 YYZZ -18.5746 + XZZZ 11.7711 YZZZ 4.2588 ZZZZ -50.1325 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0021580 -0.0013889 -0.0002092 -0.0008722 -0.0008708 0.0004151 + 2 0.0065480 -0.0041486 0.0002427 -0.0024426 -0.0002753 -0.0020191 + 3 0.0075824 -0.0040840 0.0001437 -0.0026777 -0.0022520 -0.0006839 + 7 8 9 10 + 1 -0.0006633 0.0012985 -0.0003627 0.0004955 + 2 0.0014064 0.0004430 -0.0000555 0.0003010 + 3 0.0010432 0.0007781 0.0004245 -0.0002744 + Max gradient component = 7.582E-03 + RMS gradient = 2.396E-03 + Gradient time: CPU 5.94 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2309255063 -0.3124972294 -0.1140094524 + 2 C -0.0971963410 0.4352007797 -0.3511240121 + 3 N -1.2375420659 0.0042336885 0.4554522135 + 4 H 1.0989765524 -1.0762009052 0.6513989558 + 5 H 2.0369340737 0.3557453601 0.1735772819 + 6 H 1.5603186243 -0.8462439770 -1.0091987409 + 7 H -0.3979756527 0.3842954099 -1.3951269817 + 8 H 0.0546588821 1.4953755605 -0.1386874318 + 9 H -1.4383425573 -0.9750529519 0.2894796096 + 10 H -1.0067601688 0.0835417976 1.4385962987 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147158290 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -0.001 0.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.912155 0.013612 0.045034 0.071962 0.075017 0.081104 + 0.081914 0.115650 0.148514 0.159969 0.160000 0.161783 + 0.213966 0.220681 0.285031 0.348050 0.348167 0.348632 + 0.349427 0.366033 0.381368 0.454290 0.457977 1.120107 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000369 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00031495 + Step Taken. Stepsize is 0.130863 + + Maximum Tolerance Cnvgd? + Gradient 0.003206 0.000300 NO + Displacement 0.094823 0.001200 NO + Energy change -0.000874 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.101420 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2284507256 -0.3183464133 -0.1204571153 + 2 C -0.0963522871 0.4380399227 -0.3494291134 + 3 N -1.2351323029 0.0075753989 0.4599215220 + 4 H 1.0932378293 -1.0847272398 0.6416203092 + 5 H 2.0291476478 0.3440323963 0.2003933532 + 6 H 1.5716865696 -0.8249188227 -1.0235858344 + 7 H -0.4033878782 0.3683743086 -1.3916125619 + 8 H 0.0554085930 1.5010527167 -0.1563149625 + 9 H -1.4298016770 -0.9733164547 0.2959002298 + 10 H -1.0092603670 0.0906317201 1.4439219138 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6508220665 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542612 + N ( 3) 2.551922 1.461906 + H ( 4) 1.089213 2.171664 2.578264 + H ( 5) 1.087569 2.197474 3.291820 1.764076 + H ( 6) 1.090902 2.198160 3.282084 1.751949 1.753238 + H ( 7) 2.179523 1.088701 2.061590 2.912976 2.907285 2.336731 + H ( 8) 2.165070 1.091018 2.067781 2.898284 2.315509 2.908849 + H ( 9) 2.769232 2.046085 1.013384 2.549051 3.702548 3.282072 + H ( 10) 2.760778 2.042107 1.013002 2.538829 3.292795 3.686206 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737646 + H ( 9) 2.387752 2.921104 + H ( 10) 2.912813 2.384023 1.620739 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000023 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0629045731 3.46E-02 + 2 -134.9318001318 1.34E-02 + 3 -135.0964848790 3.96E-03 + 4 -135.1178856562 2.86E-03 + 5 -135.1470469939 2.86E-04 + 6 -135.1473454286 5.79E-05 + 7 -135.1473599725 8.49E-06 + 8 -135.1473603143 3.10E-06 + 9 -135.1473603514 8.73E-07 + 10 -135.1473603553 1.09E-07 + 11 -135.1473603553 2.59E-08 + 12 -135.1473603551 5.25E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.19 s wall 25.97 s + SCF energy in the final basis set = -135.1473603551 + Total energy in the final basis set = -135.1473603551 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.820 -0.696 -0.567 -0.503 + -0.479 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.471 0.507 0.509 0.522 0.527 0.533 0.587 + 0.596 0.604 0.610 0.647 0.784 0.824 0.847 0.884 + 0.952 0.957 0.974 0.990 1.016 1.059 1.076 1.099 + 1.111 1.122 1.146 1.154 1.229 1.237 1.293 1.318 + 1.331 1.336 1.342 1.366 1.384 1.402 1.442 1.521 + 1.550 1.558 1.596 1.626 1.691 1.716 1.816 1.845 + 2.206 2.237 2.283 2.375 2.397 2.497 2.515 2.528 + 2.592 2.630 2.674 2.675 2.795 2.821 2.830 2.882 + 2.887 2.937 2.961 2.970 2.997 3.010 3.054 3.061 + 3.090 3.106 3.148 3.199 3.229 3.251 3.305 3.313 + 3.314 3.345 3.362 3.403 3.425 3.429 3.479 3.496 + 3.507 3.534 3.545 3.586 3.629 3.633 3.649 3.685 + 3.737 3.749 3.798 3.860 3.873 3.879 3.892 3.937 + 3.945 3.957 3.974 4.008 4.060 4.081 4.092 4.107 + 4.172 4.174 4.202 4.271 4.275 4.310 4.344 4.345 + 4.434 4.440 4.456 4.603 4.704 4.710 4.802 4.815 + 4.834 4.889 4.924 4.961 4.979 5.017 5.041 5.083 + 5.139 5.237 5.268 5.317 5.346 5.354 5.380 5.427 + 5.515 5.577 5.661 5.733 5.742 5.797 5.823 5.858 + 6.041 6.061 6.131 6.718 11.498 12.734 13.632 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.820 -0.696 -0.567 -0.503 + -0.479 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.471 0.507 0.509 0.522 0.527 0.533 0.587 + 0.596 0.604 0.610 0.647 0.784 0.824 0.847 0.884 + 0.952 0.957 0.974 0.990 1.016 1.059 1.076 1.099 + 1.111 1.122 1.146 1.154 1.229 1.237 1.293 1.318 + 1.331 1.336 1.342 1.366 1.384 1.402 1.442 1.521 + 1.550 1.558 1.596 1.626 1.691 1.716 1.816 1.845 + 2.206 2.237 2.283 2.375 2.397 2.497 2.515 2.528 + 2.592 2.630 2.674 2.675 2.795 2.821 2.830 2.882 + 2.887 2.937 2.961 2.970 2.997 3.010 3.054 3.061 + 3.090 3.106 3.148 3.199 3.229 3.251 3.305 3.313 + 3.314 3.345 3.362 3.403 3.425 3.429 3.479 3.496 + 3.507 3.534 3.545 3.586 3.629 3.633 3.649 3.685 + 3.737 3.749 3.798 3.860 3.873 3.879 3.892 3.937 + 3.945 3.957 3.974 4.008 4.060 4.081 4.092 4.107 + 4.172 4.174 4.202 4.271 4.275 4.310 4.344 4.345 + 4.434 4.440 4.456 4.603 4.704 4.710 4.802 4.815 + 4.834 4.889 4.924 4.961 4.979 5.017 5.041 5.083 + 5.139 5.237 5.268 5.317 5.346 5.354 5.380 5.427 + 5.515 5.577 5.661 5.733 5.742 5.797 5.823 5.858 + 6.041 6.061 6.131 6.718 11.498 12.734 13.632 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335684 0.000000 + 2 C -0.122269 0.000000 + 3 N -0.423688 0.000000 + 4 H 0.099727 0.000000 + 5 H 0.105397 0.000000 + 6 H 0.103355 0.000000 + 7 H 0.116344 0.000000 + 8 H 0.115327 0.000000 + 9 H 0.170792 0.000000 + 10 H 0.170699 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0129 Y -0.7292 Z 0.3010 + Tot 1.2839 + Quadrupole Moments (Debye-Ang) + XX -24.3787 XY 2.2270 YY -20.1130 + XZ -0.1284 YZ 0.0191 ZZ -19.2020 + Octopole Moments (Debye-Ang^2) + XXX 3.8932 XXY -3.2682 XYY -1.7844 + YYY -1.1264 XXZ -0.5526 XYZ 0.7424 + YYZ 0.4862 XZZ -2.5086 YZZ -0.4441 + ZZZ 2.2303 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.2887 XXXY 17.6555 XXYY -36.6596 + XYYY 12.0848 YYYY -52.8530 XXXZ 17.1125 + XXYZ 0.8740 XYYZ 4.9003 YYYZ 3.2027 + XXZZ -37.3336 XYZZ 2.4450 YYZZ -18.6563 + XZZZ 11.8335 YZZZ 4.3106 ZZZZ -50.3638 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006304 -0.0002940 -0.0002542 -0.0003208 -0.0005486 0.0005583 + 2 0.0021286 -0.0010542 -0.0004722 -0.0007426 -0.0001132 -0.0007082 + 3 0.0032037 -0.0011166 -0.0004092 -0.0009190 -0.0009982 -0.0005195 + 7 8 9 10 + 1 -0.0007711 0.0010565 -0.0002153 0.0001588 + 2 0.0005890 0.0003824 -0.0001961 0.0001865 + 3 0.0006489 -0.0000186 0.0003284 -0.0002000 + Max gradient component = 3.204E-03 + RMS gradient = 9.111E-04 + Gradient time: CPU 5.93 s wall 6.30 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2284507256 -0.3183464133 -0.1204571153 + 2 C -0.0963522871 0.4380399227 -0.3494291134 + 3 N -1.2351323029 0.0075753989 0.4599215220 + 4 H 1.0932378293 -1.0847272398 0.6416203092 + 5 H 2.0291476478 0.3440323963 0.2003933532 + 6 H 1.5716865696 -0.8249188227 -1.0235858344 + 7 H -0.4033878782 0.3683743086 -1.3916125619 + 8 H 0.0554085930 1.5010527167 -0.1563149625 + 9 H -1.4298016770 -0.9733164547 0.2959002298 + 10 H -1.0092603670 0.0906317201 1.4439219138 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147360355 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 0.000 0.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.879082 0.012115 0.045060 0.071969 0.074966 0.081081 + 0.081620 0.115597 0.142509 0.158474 0.159981 0.160000 + 0.160242 0.194706 0.220645 0.284908 0.348037 0.348156 + 0.348447 0.349427 0.355491 0.371180 0.454313 0.457210 + 1.160609 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000289 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00007237 + Step Taken. Stepsize is 0.049742 + + Maximum Tolerance Cnvgd? + Gradient 0.002749 0.000300 NO + Displacement 0.032907 0.001200 NO + Energy change -0.000202 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.042777 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2274868238 -0.3203595394 -0.1234984366 + 2 C -0.0961227995 0.4392176111 -0.3486627865 + 3 N -1.2339792584 0.0096764387 0.4621190655 + 4 H 1.0914606280 -1.0876588041 0.6376749424 + 5 H 2.0279441088 0.3375349490 0.2113790728 + 6 H 1.5726600944 -0.8162014546 -1.0298559591 + 7 H -0.4004196537 0.3606104761 -1.3917191545 + 8 H 0.0499773548 1.5032599813 -0.1616479661 + 9 H -1.4253256176 -0.9717411633 0.2981315563 + 10 H -1.0096848274 0.0940590379 1.4464374062 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6598043761 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542595 + N ( 3) 2.551605 1.461708 + H ( 4) 1.089328 2.171306 2.577331 + H ( 5) 1.088899 2.199010 3.287933 1.757813 + H ( 6) 1.089260 2.196574 3.284096 1.756673 1.754724 + H ( 7) 2.173059 1.089377 2.062691 2.905449 2.909881 2.325699 + H ( 8) 2.171076 1.090186 2.066016 2.904559 2.326030 2.907275 + H ( 9) 2.763962 2.043509 1.013255 2.542231 3.694158 3.282630 + H ( 10) 2.764304 2.043554 1.013070 2.542708 3.288136 3.691762 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738269 + H ( 9) 2.383524 2.917798 + H ( 10) 2.915028 2.386351 1.620893 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.76E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0635493730 3.46E-02 + 2 -134.9318865901 1.34E-02 + 3 -135.0965381695 3.95E-03 + 4 -135.1179329741 2.86E-03 + 5 -135.1470860357 2.86E-04 + 6 -135.1473843608 5.78E-05 + 7 -135.1473988858 8.48E-06 + 8 -135.1473992272 3.10E-06 + 9 -135.1473992643 8.72E-07 + 10 -135.1473992682 1.09E-07 + 11 -135.1473992682 2.59E-08 + 12 -135.1473992681 5.27E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.91 s wall 26.06 s + SCF energy in the final basis set = -135.1473992681 + Total energy in the final basis set = -135.1473992681 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.343 0.367 0.384 0.413 0.451 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.647 0.784 0.824 0.847 0.884 + 0.953 0.957 0.974 0.990 1.016 1.059 1.076 1.099 + 1.112 1.121 1.146 1.154 1.230 1.237 1.293 1.318 + 1.331 1.336 1.342 1.366 1.384 1.402 1.443 1.521 + 1.550 1.558 1.596 1.626 1.691 1.716 1.816 1.844 + 2.206 2.237 2.283 2.375 2.398 2.498 2.516 2.527 + 2.592 2.630 2.675 2.675 2.795 2.821 2.830 2.882 + 2.887 2.937 2.962 2.971 2.997 3.010 3.055 3.061 + 3.090 3.106 3.148 3.200 3.229 3.251 3.305 3.313 + 3.314 3.346 3.361 3.404 3.425 3.429 3.479 3.496 + 3.507 3.534 3.545 3.586 3.631 3.632 3.649 3.685 + 3.738 3.749 3.798 3.860 3.873 3.879 3.892 3.938 + 3.946 3.956 3.973 4.008 4.061 4.081 4.091 4.107 + 4.172 4.173 4.202 4.271 4.275 4.311 4.344 4.345 + 4.434 4.440 4.456 4.604 4.704 4.710 4.803 4.815 + 4.833 4.889 4.923 4.961 4.979 5.017 5.042 5.083 + 5.139 5.239 5.268 5.317 5.345 5.353 5.379 5.426 + 5.515 5.577 5.661 5.735 5.741 5.798 5.822 5.858 + 6.041 6.061 6.132 6.718 11.499 12.737 13.634 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.343 0.367 0.384 0.413 0.451 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.647 0.784 0.824 0.847 0.884 + 0.953 0.957 0.974 0.990 1.016 1.059 1.076 1.099 + 1.112 1.121 1.146 1.154 1.230 1.237 1.293 1.318 + 1.331 1.336 1.342 1.366 1.384 1.402 1.443 1.521 + 1.550 1.558 1.596 1.626 1.691 1.716 1.816 1.844 + 2.206 2.237 2.283 2.375 2.398 2.498 2.516 2.527 + 2.592 2.630 2.675 2.675 2.795 2.821 2.830 2.882 + 2.887 2.937 2.962 2.971 2.997 3.010 3.055 3.061 + 3.090 3.106 3.148 3.200 3.229 3.251 3.305 3.313 + 3.314 3.346 3.361 3.404 3.425 3.429 3.479 3.496 + 3.507 3.534 3.545 3.586 3.631 3.632 3.649 3.685 + 3.738 3.749 3.798 3.860 3.873 3.879 3.892 3.938 + 3.946 3.956 3.973 4.008 4.061 4.081 4.091 4.107 + 4.172 4.173 4.202 4.271 4.275 4.311 4.344 4.345 + 4.434 4.440 4.456 4.604 4.704 4.710 4.803 4.815 + 4.833 4.889 4.923 4.961 4.979 5.017 5.042 5.083 + 5.139 5.239 5.268 5.317 5.345 5.353 5.379 5.426 + 5.515 5.577 5.661 5.735 5.741 5.798 5.822 5.858 + 6.041 6.061 6.132 6.718 11.499 12.737 13.634 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335766 0.000000 + 2 C -0.122351 0.000000 + 3 N -0.423539 0.000000 + 4 H 0.099599 0.000000 + 5 H 0.104817 0.000000 + 6 H 0.104113 0.000000 + 7 H 0.115526 0.000000 + 8 H 0.116180 0.000000 + 9 H 0.170634 0.000000 + 10 H 0.170788 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0145 Y -0.7271 Z 0.3040 + Tot 1.2847 + Quadrupole Moments (Debye-Ang) + XX -24.3963 XY 2.2085 YY -20.1234 + XZ -0.1329 YZ 0.0299 ZZ -19.1790 + Octopole Moments (Debye-Ang^2) + XXX 3.8912 XXY -3.2798 XYY -1.8133 + YYY -1.0959 XXZ -0.5314 XYZ 0.7411 + YYZ 0.4922 XZZ -2.4697 YZZ -0.4591 + ZZZ 2.2378 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.1528 XXXY 17.6551 XXYY -36.6940 + XYYY 12.1670 YYYY -52.8416 XXXZ 17.2402 + XXYZ 0.8847 XYYZ 4.9344 YYYZ 3.1383 + XXZZ -37.2529 XYZZ 2.4752 YYZZ -18.6921 + XZZZ 11.8516 YZZZ 4.3216 ZZZZ -50.4561 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000299 -0.0000038 -0.0001001 -0.0000187 -0.0000902 0.0001984 + 2 0.0000571 -0.0000111 -0.0002451 -0.0000442 -0.0000020 0.0000084 + 3 0.0005240 -0.0000312 -0.0001901 -0.0001274 -0.0001541 -0.0001220 + 7 8 9 10 + 1 -0.0002304 0.0002523 0.0000387 -0.0000163 + 2 0.0001038 0.0000722 -0.0000736 0.0001344 + 3 0.0001490 -0.0000753 0.0001058 -0.0000787 + Max gradient component = 5.240E-04 + RMS gradient = 1.521E-04 + Gradient time: CPU 5.98 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2274868238 -0.3203595394 -0.1234984366 + 2 C -0.0961227995 0.4392176111 -0.3486627865 + 3 N -1.2339792584 0.0096764387 0.4621190655 + 4 H 1.0914606280 -1.0876588041 0.6376749424 + 5 H 2.0279441088 0.3375349490 0.2113790728 + 6 H 1.5726600944 -0.8162014546 -1.0298559591 + 7 H -0.4004196537 0.3606104761 -1.3917191545 + 8 H 0.0499773548 1.5032599813 -0.1616479661 + 9 H -1.4253256176 -0.9717411633 0.2981315563 + 10 H -1.0096848274 0.0940590379 1.4464374062 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147399268 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 0.000 0.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013258 0.044115 0.071965 0.074878 0.079868 0.081127 + 0.115390 0.130732 0.157322 0.159977 0.160001 0.160337 + 0.187589 0.220643 0.284746 0.346834 0.348096 0.348407 + 0.349402 0.351143 0.370583 0.454339 0.456815 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000357 + Step Taken. Stepsize is 0.006845 + + Maximum Tolerance Cnvgd? + Gradient 0.000300 0.000300 NO + Displacement 0.004492 0.001200 NO + Energy change -0.000039 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006379 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2275474188 -0.3200955205 -0.1237342093 + 2 C -0.0960833359 0.4392882423 -0.3487387932 + 3 N -1.2337197612 0.0100092065 0.4624932946 + 4 H 1.0913777375 -1.0871076853 0.6378442475 + 5 H 2.0285586891 0.3371983258 0.2116581329 + 6 H 1.5715074877 -0.8163672820 -1.0299789049 + 7 H -0.3987388666 0.3599282573 -1.3923536794 + 8 H 0.0482579553 1.5033671552 -0.1614277066 + 9 H -1.4257416020 -0.9711302593 0.2977437860 + 10 H -1.0089688695 0.0933070928 1.4468515729 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6616813624 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542494 + N ( 3) 2.551562 1.461709 + H ( 4) 1.089427 2.171012 2.576915 + H ( 5) 1.089102 2.199675 3.288226 1.757439 + H ( 6) 1.088978 2.195818 3.283241 1.756547 1.755355 + H ( 7) 2.171781 1.089509 2.063999 2.904490 2.909492 2.323114 + H ( 8) 2.171903 1.090038 2.064670 2.904737 2.328247 2.907892 + H ( 9) 2.764314 2.043333 1.013237 2.542638 3.694770 3.281814 + H ( 10) 2.763991 2.043822 1.013120 2.541521 3.288124 3.690671 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738516 + H ( 9) 2.383879 2.916616 + H ( 10) 2.916257 2.385909 1.620856 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.76E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0636763760 3.46E-02 + 2 -134.9318921204 1.34E-02 + 3 -135.0965371802 3.95E-03 + 4 -135.1179329184 2.86E-03 + 5 -135.1470882129 2.86E-04 + 6 -135.1473866350 5.78E-05 + 7 -135.1474011589 8.48E-06 + 8 -135.1474015004 3.10E-06 + 9 -135.1474015375 8.72E-07 + 10 -135.1474015414 1.09E-07 + 11 -135.1474015415 2.60E-08 + 12 -135.1474015413 5.28E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.98 s wall 25.95 s + SCF energy in the final basis set = -135.1474015413 + Total energy in the final basis set = -135.1474015413 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.343 0.367 0.384 0.413 0.451 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.647 0.784 0.824 0.847 0.884 + 0.953 0.957 0.974 0.990 1.016 1.059 1.076 1.099 + 1.112 1.121 1.146 1.154 1.230 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.384 1.402 1.443 1.521 + 1.551 1.558 1.596 1.626 1.691 1.716 1.817 1.844 + 2.206 2.236 2.283 2.375 2.398 2.498 2.516 2.527 + 2.592 2.630 2.674 2.675 2.796 2.822 2.830 2.882 + 2.887 2.937 2.962 2.971 2.998 3.010 3.054 3.061 + 3.090 3.106 3.148 3.200 3.229 3.251 3.305 3.313 + 3.314 3.346 3.361 3.404 3.425 3.429 3.479 3.496 + 3.507 3.534 3.545 3.586 3.631 3.632 3.649 3.685 + 3.738 3.749 3.798 3.860 3.873 3.879 3.892 3.938 + 3.946 3.956 3.973 4.008 4.061 4.081 4.091 4.107 + 4.172 4.173 4.202 4.271 4.275 4.311 4.344 4.345 + 4.434 4.440 4.456 4.604 4.704 4.710 4.803 4.816 + 4.833 4.889 4.923 4.961 4.979 5.017 5.042 5.083 + 5.139 5.239 5.268 5.317 5.345 5.354 5.379 5.425 + 5.515 5.577 5.661 5.735 5.741 5.798 5.822 5.858 + 6.041 6.061 6.132 6.718 11.499 12.737 13.635 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.343 0.367 0.384 0.413 0.451 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.647 0.784 0.824 0.847 0.884 + 0.953 0.957 0.974 0.990 1.016 1.059 1.076 1.099 + 1.112 1.121 1.146 1.154 1.230 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.384 1.402 1.443 1.521 + 1.551 1.558 1.596 1.626 1.691 1.716 1.817 1.844 + 2.206 2.236 2.283 2.375 2.398 2.498 2.516 2.527 + 2.592 2.630 2.674 2.675 2.796 2.822 2.830 2.882 + 2.887 2.937 2.962 2.971 2.998 3.010 3.054 3.061 + 3.090 3.106 3.148 3.200 3.229 3.251 3.305 3.313 + 3.314 3.346 3.361 3.404 3.425 3.429 3.479 3.496 + 3.507 3.534 3.545 3.586 3.631 3.632 3.649 3.685 + 3.738 3.749 3.798 3.860 3.873 3.879 3.892 3.938 + 3.946 3.956 3.973 4.008 4.061 4.081 4.091 4.107 + 4.172 4.173 4.202 4.271 4.275 4.311 4.344 4.345 + 4.434 4.440 4.456 4.604 4.704 4.710 4.803 4.816 + 4.833 4.889 4.923 4.961 4.979 5.017 5.042 5.083 + 5.139 5.239 5.268 5.317 5.345 5.354 5.379 5.425 + 5.515 5.577 5.661 5.735 5.741 5.798 5.822 5.858 + 6.041 6.061 6.132 6.718 11.499 12.737 13.635 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335765 0.000000 + 2 C -0.122309 0.000000 + 3 N -0.423514 0.000000 + 4 H 0.099518 0.000000 + 5 H 0.104828 0.000000 + 6 H 0.104170 0.000000 + 7 H 0.115431 0.000000 + 8 H 0.116265 0.000000 + 9 H 0.170546 0.000000 + 10 H 0.170830 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0140 Y -0.7285 Z 0.3030 + Tot 1.2848 + Quadrupole Moments (Debye-Ang) + XX -24.3970 XY 2.2085 YY -20.1273 + XZ -0.1303 YZ 0.0311 ZZ -19.1753 + Octopole Moments (Debye-Ang^2) + XXX 3.8792 XXY -3.2865 XYY -1.8166 + YYY -1.1010 XXZ -0.5302 XYZ 0.7432 + YYZ 0.4896 XZZ -2.4659 YZZ -0.4665 + ZZZ 2.2358 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.1082 XXXY 17.6657 XXYY -36.6953 + XYYY 12.1595 YYYY -52.8328 XXXZ 17.2686 + XXYZ 0.8825 XYYZ 4.9384 YYYZ 3.1412 + XXZZ -37.2611 XYZZ 2.4805 YYZZ -18.6961 + XZZZ 11.8545 YZZZ 4.3167 ZZZZ -50.4650 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000422 -0.0000077 -0.0000337 -0.0000156 0.0000091 0.0000501 + 2 -0.0000001 -0.0000576 -0.0000726 -0.0000437 0.0000288 0.0000550 + 3 0.0001375 -0.0000700 -0.0000376 -0.0000682 -0.0000115 -0.0000158 + 7 8 9 10 + 1 -0.0000231 0.0000391 0.0000729 -0.0000490 + 2 0.0000451 -0.0000115 -0.0000408 0.0000974 + 3 -0.0000056 0.0000082 0.0000756 -0.0000126 + Max gradient component = 1.375E-04 + RMS gradient = 5.148E-05 + Gradient time: CPU 6.00 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2275474188 -0.3200955205 -0.1237342093 + 2 C -0.0960833359 0.4392882423 -0.3487387932 + 3 N -1.2337197612 0.0100092065 0.4624932946 + 4 H 1.0913777375 -1.0871076853 0.6378442475 + 5 H 2.0285586891 0.3371983258 0.2116581329 + 6 H 1.5715074877 -0.8163672820 -1.0299789049 + 7 H -0.3987388666 0.3599282573 -1.3923536794 + 8 H 0.0482579553 1.5033671552 -0.1614277066 + 9 H -1.4257416020 -0.9711302593 0.2977437860 + 10 H -1.0089688695 0.0933070928 1.4468515729 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147401541 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 0.000 0.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013129 0.026632 0.071961 0.075002 0.078578 0.081117 + 0.115911 0.146131 0.158870 0.159995 0.160016 0.160500 + 0.197792 0.220597 0.285856 0.347308 0.348120 0.348413 + 0.349348 0.359440 0.370104 0.454326 0.457385 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000112 + Step Taken. Stepsize is 0.006584 + + Maximum Tolerance Cnvgd? + Gradient 0.000112 0.000300 YES + Displacement 0.004691 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005740 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2276890951 -0.3197642610 -0.1236748270 + 2 C -0.0960906363 0.4393183572 -0.3488228869 + 3 N -1.2335091922 0.0102910038 0.4627650655 + 4 H 1.0914477929 -1.0863831702 0.6383579856 + 5 H 2.0289512859 0.3374294635 0.2114056285 + 6 H 1.5709161951 -0.8170270349 -1.0295406728 + 7 H -0.3983555079 0.3596079592 -1.3925479522 + 8 H 0.0475929812 1.5034340095 -0.1614229241 + 9 H -1.4268244611 -0.9703814347 0.2967666479 + 10 H -1.0078206995 0.0918726403 1.4470716759 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6629573506 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542495 + N ( 3) 2.551538 1.461664 + H ( 4) 1.089477 2.170838 2.576616 + H ( 5) 1.089130 2.200009 3.288442 1.757397 + H ( 6) 1.088884 2.195607 3.282717 1.756226 1.755709 + H ( 7) 2.171545 1.089532 2.064386 2.904304 2.909463 2.322558 + H ( 8) 2.172120 1.090003 2.064052 2.904554 2.329023 2.908381 + H ( 9) 2.765233 2.043255 1.013235 2.543980 3.695949 3.281624 + H ( 10) 2.763004 2.043822 1.013139 2.539534 3.287728 3.689118 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738642 + H ( 9) 2.383360 2.916095 + H ( 10) 2.916602 2.386139 1.620848 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.75E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0637640773 3.46E-02 + 2 -134.9318968544 1.34E-02 + 3 -135.0965369267 3.95E-03 + 4 -135.1179332826 2.86E-03 + 5 -135.1470890158 2.86E-04 + 6 -135.1473874913 5.78E-05 + 7 -135.1474020132 8.48E-06 + 8 -135.1474023546 3.10E-06 + 9 -135.1474023918 8.72E-07 + 10 -135.1474023957 1.09E-07 + 11 -135.1474023957 2.60E-08 + 12 -135.1474023956 5.29E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 25.82 s + SCF energy in the final basis set = -135.1474023956 + Total energy in the final basis set = -135.1474023956 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.343 0.367 0.384 0.413 0.451 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.609 0.647 0.784 0.824 0.847 0.884 + 0.953 0.957 0.974 0.990 1.016 1.059 1.076 1.099 + 1.112 1.121 1.146 1.154 1.230 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.384 1.402 1.443 1.521 + 1.551 1.559 1.596 1.626 1.691 1.716 1.817 1.844 + 2.206 2.236 2.283 2.375 2.398 2.498 2.516 2.527 + 2.592 2.630 2.674 2.675 2.796 2.822 2.830 2.882 + 2.887 2.937 2.962 2.971 2.998 3.010 3.054 3.061 + 3.089 3.106 3.148 3.200 3.229 3.251 3.305 3.313 + 3.314 3.346 3.361 3.404 3.425 3.429 3.479 3.496 + 3.507 3.534 3.545 3.586 3.631 3.632 3.649 3.685 + 3.738 3.749 3.798 3.860 3.873 3.879 3.892 3.938 + 3.946 3.956 3.973 4.008 4.061 4.081 4.091 4.107 + 4.172 4.173 4.202 4.271 4.274 4.311 4.344 4.346 + 4.434 4.440 4.456 4.604 4.704 4.710 4.804 4.815 + 4.833 4.889 4.923 4.961 4.979 5.017 5.042 5.083 + 5.139 5.239 5.268 5.317 5.345 5.354 5.379 5.425 + 5.515 5.577 5.661 5.735 5.741 5.799 5.822 5.858 + 6.041 6.061 6.132 6.718 11.499 12.738 13.635 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.343 0.367 0.384 0.413 0.451 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.609 0.647 0.784 0.824 0.847 0.884 + 0.953 0.957 0.974 0.990 1.016 1.059 1.076 1.099 + 1.112 1.121 1.146 1.154 1.230 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.384 1.402 1.443 1.521 + 1.551 1.559 1.596 1.626 1.691 1.716 1.817 1.844 + 2.206 2.236 2.283 2.375 2.398 2.498 2.516 2.527 + 2.592 2.630 2.674 2.675 2.796 2.822 2.830 2.882 + 2.887 2.937 2.962 2.971 2.998 3.010 3.054 3.061 + 3.089 3.106 3.148 3.200 3.229 3.251 3.305 3.313 + 3.314 3.346 3.361 3.404 3.425 3.429 3.479 3.496 + 3.507 3.534 3.545 3.586 3.631 3.632 3.649 3.685 + 3.738 3.749 3.798 3.860 3.873 3.879 3.892 3.938 + 3.946 3.956 3.973 4.008 4.061 4.081 4.091 4.107 + 4.172 4.173 4.202 4.271 4.274 4.311 4.344 4.346 + 4.434 4.440 4.456 4.604 4.704 4.710 4.804 4.815 + 4.833 4.889 4.923 4.961 4.979 5.017 5.042 5.083 + 5.139 5.239 5.268 5.317 5.345 5.354 5.379 5.425 + 5.515 5.577 5.661 5.735 5.741 5.799 5.822 5.858 + 6.041 6.061 6.132 6.718 11.499 12.738 13.635 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335779 0.000000 + 2 C -0.122293 0.000000 + 3 N -0.423474 0.000000 + 4 H 0.099465 0.000000 + 5 H 0.104882 0.000000 + 6 H 0.104173 0.000000 + 7 H 0.115421 0.000000 + 8 H 0.116271 0.000000 + 9 H 0.170520 0.000000 + 10 H 0.170815 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0131 Y -0.7306 Z 0.3010 + Tot 1.2848 + Quadrupole Moments (Debye-Ang) + XX -24.3941 XY 2.2117 YY -20.1312 + XZ -0.1243 YZ 0.0304 ZZ -19.1751 + Octopole Moments (Debye-Ang^2) + XXX 3.8630 XXY -3.2968 XYY -1.8154 + YYY -1.1082 XXZ -0.5382 XYZ 0.7466 + YYZ 0.4838 XZZ -2.4632 YZZ -0.4746 + ZZZ 2.2321 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.0700 XXXY 17.6812 XXYY -36.6944 + XYYY 12.1513 YYYY -52.8272 XXXZ 17.2854 + XXYZ 0.8793 XYYZ 4.9398 YYYZ 3.1476 + XXZZ -37.2756 XYZZ 2.4851 YYZZ -18.6978 + XZZZ 11.8568 YZZZ 4.3101 ZZZZ -50.4686 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000224 -0.0000500 0.0000085 -0.0000219 0.0000307 -0.0000181 + 2 0.0000664 -0.0001269 0.0000220 -0.0000669 0.0000266 0.0000391 + 3 0.0000278 -0.0001201 0.0000130 -0.0000683 0.0000421 0.0000348 + 7 8 9 10 + 1 0.0000353 -0.0000412 0.0000784 -0.0000442 + 2 0.0000286 -0.0000399 -0.0000258 0.0000768 + 3 -0.0000469 0.0000556 0.0000573 0.0000049 + Max gradient component = 1.269E-04 + RMS gradient = 5.297E-05 + Gradient time: CPU 5.92 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2276890951 -0.3197642610 -0.1236748270 + 2 C -0.0960906363 0.4393183572 -0.3488228869 + 3 N -1.2335091922 0.0102910038 0.4627650655 + 4 H 1.0914477929 -1.0863831702 0.6383579856 + 5 H 2.0289512859 0.3374294635 0.2114056285 + 6 H 1.5709161951 -0.8170270349 -1.0295406728 + 7 H -0.3983555079 0.3596079592 -1.3925479522 + 8 H 0.0475929812 1.5034340095 -0.1614229241 + 9 H -1.4268244611 -0.9703814347 0.2967666479 + 10 H -1.0078206995 0.0918726403 1.4470716759 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147402396 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 0.000 0.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.008707 0.013810 0.072007 0.075089 0.081115 0.084375 + 0.115968 0.153187 0.159986 0.160009 0.160471 0.164322 + 0.215493 0.222094 0.285834 0.348040 0.348287 0.348610 + 0.349483 0.364438 0.384996 0.454316 0.459786 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000161 + Step Taken. Stepsize is 0.013046 + + Maximum Tolerance Cnvgd? + Gradient 0.000121 0.000300 YES + Displacement 0.008444 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542495 + N ( 3) 2.551538 1.461664 + H ( 4) 1.089477 2.170838 2.576616 + H ( 5) 1.089130 2.200009 3.288442 1.757397 + H ( 6) 1.088884 2.195607 3.282717 1.756226 1.755709 + H ( 7) 2.171545 1.089532 2.064386 2.904304 2.909463 2.322558 + H ( 8) 2.172120 1.090003 2.064052 2.904554 2.329023 2.908381 + H ( 9) 2.765233 2.043255 1.013235 2.543980 3.695949 3.281624 + H ( 10) 2.763004 2.043822 1.013139 2.539534 3.287728 3.689118 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738642 + H ( 9) 2.383360 2.916095 + H ( 10) 2.916602 2.386139 1.620848 + + Final energy is -135.147402395591 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2276890951 -0.3197642610 -0.1236748270 + 2 C -0.0960906363 0.4393183572 -0.3488228869 + 3 N -1.2335091922 0.0102910038 0.4627650655 + 4 H 1.0914477929 -1.0863831702 0.6383579856 + 5 H 2.0289512859 0.3374294635 0.2114056285 + 6 H 1.5709161951 -0.8170270349 -1.0295406728 + 7 H -0.3983555079 0.3596079592 -1.3925479522 + 8 H 0.0475929812 1.5034340095 -0.1614229241 + 9 H -1.4268244611 -0.9703814347 0.2967666479 + 10 H -1.0078206995 0.0918726403 1.4470716759 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089532 +H 1 1.090003 2 105.824449 +N 1 1.461664 2 107.130390 3 -114.001583 0 +H 4 1.013139 1 110.027243 2 178.433329 0 +H 4 1.013235 1 109.973599 2 -64.878998 0 +C 1 1.542495 2 109.993462 3 118.791128 0 +H 7 1.088884 1 111.951378 2 2.576004 0 +H 7 1.089130 1 112.292456 2 -118.378814 0 +H 7 1.089477 1 109.941036 2 121.933772 0 +$end + +PES scan, value: 0.0000 energy: -135.1474023956 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542495 + N ( 3) 2.551538 1.461664 + H ( 4) 1.089477 2.170838 2.576616 + H ( 5) 1.089130 2.200009 3.288442 1.757397 + H ( 6) 1.088884 2.195607 3.282717 1.756226 1.755709 + H ( 7) 2.171545 1.089532 2.064386 2.904304 2.909463 2.322558 + H ( 8) 2.172120 1.090003 2.064052 2.904554 2.329023 2.908381 + H ( 9) 2.765233 2.043255 1.013235 2.543980 3.695949 3.281624 + H ( 10) 2.763004 2.043822 1.013139 2.539534 3.287728 3.689118 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738642 + H ( 9) 2.383360 2.916095 + H ( 10) 2.916602 2.386139 1.620848 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000024 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0637640797 3.46E-02 + 2 -134.9318968568 1.34E-02 + 3 -135.0965369291 3.95E-03 + 4 -135.1179332850 2.86E-03 + 5 -135.1470890182 2.86E-04 + 6 -135.1473874937 5.78E-05 + 7 -135.1474020156 8.48E-06 + 8 -135.1474023570 3.10E-06 + 9 -135.1474023942 8.72E-07 + 10 -135.1474023981 1.09E-07 + 11 -135.1474023981 2.60E-08 + 12 -135.1474023980 5.29E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.98 s wall 24.50 s + SCF energy in the final basis set = -135.1474023980 + Total energy in the final basis set = -135.1474023980 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.343 0.367 0.384 0.413 0.451 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.609 0.647 0.784 0.824 0.847 0.884 + 0.953 0.957 0.974 0.990 1.016 1.059 1.076 1.099 + 1.112 1.121 1.146 1.154 1.230 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.384 1.402 1.443 1.521 + 1.551 1.559 1.596 1.626 1.691 1.716 1.817 1.844 + 2.206 2.236 2.283 2.375 2.398 2.498 2.516 2.527 + 2.592 2.630 2.674 2.675 2.796 2.822 2.830 2.882 + 2.887 2.937 2.962 2.971 2.998 3.010 3.054 3.061 + 3.089 3.106 3.148 3.200 3.229 3.251 3.305 3.313 + 3.314 3.346 3.361 3.404 3.425 3.429 3.479 3.496 + 3.507 3.534 3.545 3.586 3.631 3.632 3.649 3.685 + 3.738 3.749 3.798 3.860 3.873 3.879 3.892 3.938 + 3.946 3.956 3.973 4.008 4.061 4.081 4.091 4.107 + 4.172 4.173 4.202 4.271 4.274 4.311 4.344 4.346 + 4.434 4.440 4.456 4.604 4.704 4.710 4.804 4.815 + 4.833 4.889 4.923 4.961 4.979 5.017 5.042 5.083 + 5.139 5.239 5.268 5.317 5.345 5.354 5.379 5.425 + 5.515 5.577 5.661 5.735 5.741 5.799 5.822 5.858 + 6.041 6.061 6.132 6.718 11.499 12.738 13.635 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.343 0.367 0.384 0.413 0.451 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.609 0.647 0.784 0.824 0.847 0.884 + 0.953 0.957 0.974 0.990 1.016 1.059 1.076 1.099 + 1.112 1.121 1.146 1.154 1.230 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.384 1.402 1.443 1.521 + 1.551 1.559 1.596 1.626 1.691 1.716 1.817 1.844 + 2.206 2.236 2.283 2.375 2.398 2.498 2.516 2.527 + 2.592 2.630 2.674 2.675 2.796 2.822 2.830 2.882 + 2.887 2.937 2.962 2.971 2.998 3.010 3.054 3.061 + 3.089 3.106 3.148 3.200 3.229 3.251 3.305 3.313 + 3.314 3.346 3.361 3.404 3.425 3.429 3.479 3.496 + 3.507 3.534 3.545 3.586 3.631 3.632 3.649 3.685 + 3.738 3.749 3.798 3.860 3.873 3.879 3.892 3.938 + 3.946 3.956 3.973 4.008 4.061 4.081 4.091 4.107 + 4.172 4.173 4.202 4.271 4.274 4.311 4.344 4.346 + 4.434 4.440 4.456 4.604 4.704 4.710 4.804 4.815 + 4.833 4.889 4.923 4.961 4.979 5.017 5.042 5.083 + 5.139 5.239 5.268 5.317 5.345 5.354 5.379 5.425 + 5.515 5.577 5.661 5.735 5.741 5.799 5.822 5.858 + 6.041 6.061 6.132 6.718 11.499 12.738 13.635 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335779 0.000000 + 2 C -0.122293 0.000000 + 3 N -0.423474 0.000000 + 4 H 0.099465 0.000000 + 5 H 0.104882 0.000000 + 6 H 0.104173 0.000000 + 7 H 0.115421 0.000000 + 8 H 0.116271 0.000000 + 9 H 0.170520 0.000000 + 10 H 0.170815 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0131 Y -0.7306 Z 0.3010 + Tot 1.2848 + Quadrupole Moments (Debye-Ang) + XX -24.3941 XY 2.2117 YY -20.1312 + XZ -0.1243 YZ 0.0304 ZZ -19.1751 + Octopole Moments (Debye-Ang^2) + XXX 3.8630 XXY -3.2968 XYY -1.8154 + YYY -1.1082 XXZ -0.5382 XYZ 0.7466 + YYZ 0.4838 XZZ -2.4632 YZZ -0.4746 + ZZZ 2.2321 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.0700 XXXY 17.6812 XXYY -36.6944 + XYYY 12.1513 YYYY -52.8272 XXXZ 17.2854 + XXYZ 0.8793 XYYZ 4.9398 YYYZ 3.1476 + XXZZ -37.2756 XYZZ 2.4851 YYZZ -18.6978 + XZZZ 11.8568 YZZZ 4.3101 ZZZZ -50.4686 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000224 -0.0000500 0.0000085 -0.0000219 0.0000307 -0.0000181 + 2 0.0000664 -0.0001269 0.0000220 -0.0000669 0.0000266 0.0000391 + 3 0.0000278 -0.0001201 0.0000130 -0.0000683 0.0000421 0.0000348 + 7 8 9 10 + 1 0.0000353 -0.0000412 0.0000784 -0.0000442 + 2 0.0000286 -0.0000399 -0.0000258 0.0000768 + 3 -0.0000469 0.0000556 0.0000573 0.0000049 + Max gradient component = 1.269E-04 + RMS gradient = 5.297E-05 + Gradient time: CPU 5.88 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2276890951 -0.3197642610 -0.1236748270 + 2 C -0.0960906363 0.4393183572 -0.3488228869 + 3 N -1.2335091922 0.0102910038 0.4627650655 + 4 H 1.0914477929 -1.0863831702 0.6383579856 + 5 H 2.0289512859 0.3374294635 0.2114056285 + 6 H 1.5709161951 -0.8170270349 -1.0295406728 + 7 H -0.3983555079 0.3596079592 -1.3925479522 + 8 H 0.0475929812 1.5034340095 -0.1614229241 + 9 H -1.4268244611 -0.9703814347 0.2967666479 + 10 H -1.0078206995 0.0918726403 1.4470716759 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147402398 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 0.000 10.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053918 0.071951 0.075738 0.080916 + 0.081479 0.115613 0.136717 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220090 0.282991 0.348123 0.348668 + 0.348731 0.349134 0.349419 0.367568 0.454352 0.454510 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01572973 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01430500 + Step Taken. Stepsize is 0.171961 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171943 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.271848 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2319534541 -0.3072302693 -0.1083999692 + 2 C -0.1038557204 0.4184959659 -0.3697223504 + 3 N -1.2298193664 0.0210088596 0.4733273752 + 4 H 1.0719713755 -1.1441169352 0.5705487422 + 5 H 2.0278391835 0.3426119045 0.2526281389 + 6 H 1.5860237474 -0.7798267056 -1.0233295291 + 7 H -0.3724291592 0.3475146066 -1.4232014413 + 8 H 0.0110000333 1.4824439526 -0.1622995594 + 9 H -1.4318069858 -0.9629115638 0.3400115852 + 10 H -0.9868797089 0.1304077175 1.4507947484 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6712075598 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542516 + N ( 3) 2.550779 1.461685 + H ( 4) 1.089470 2.169894 2.581707 + H ( 5) 1.089069 2.221981 3.280926 1.795862 + H ( 6) 1.088949 2.172297 3.287901 1.713886 1.755886 + H ( 7) 2.175187 1.089490 2.106786 2.878593 2.927408 2.294849 + H ( 8) 2.167156 1.090047 2.019764 2.926012 2.353513 2.887896 + H ( 9) 2.779678 2.043395 1.013248 2.520890 3.698808 3.316553 + H ( 10) 2.746968 2.043773 1.013129 2.576454 3.251025 3.683701 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739240 + H ( 9) 2.438938 2.883361 + H ( 10) 2.946954 2.329343 1.620847 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2594 shell pairs + There are 17822 function pairs ( 22324 Cartesian) + Smallest overlap matrix eigenvalue = 6.73E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0647906733 3.46E-02 + 2 -134.9304263680 1.34E-02 + 3 -135.0950216258 3.96E-03 + 4 -135.1164532258 2.86E-03 + 5 -135.1456513560 2.86E-04 + 6 -135.1459500659 5.80E-05 + 7 -135.1459646886 8.53E-06 + 8 -135.1459650339 3.09E-06 + 9 -135.1459650708 8.79E-07 + 10 -135.1459650748 1.16E-07 + 11 -135.1459650748 3.01E-08 + 12 -135.1459650747 7.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.06 s wall 25.12 s + SCF energy in the final basis set = -135.1459650747 + Total energy in the final basis set = -135.1459650747 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.482 -0.472 -0.419 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.308 0.311 0.346 0.366 0.383 0.414 0.451 + 0.465 0.472 0.507 0.509 0.522 0.528 0.533 0.586 + 0.598 0.604 0.610 0.648 0.784 0.823 0.848 0.884 + 0.950 0.958 0.973 0.992 1.016 1.056 1.078 1.100 + 1.111 1.122 1.143 1.156 1.225 1.236 1.294 1.310 + 1.334 1.338 1.346 1.367 1.382 1.408 1.443 1.520 + 1.547 1.560 1.595 1.628 1.691 1.711 1.808 1.853 + 2.207 2.235 2.285 2.371 2.404 2.498 2.514 2.531 + 2.595 2.631 2.673 2.674 2.795 2.825 2.827 2.874 + 2.891 2.935 2.961 2.968 3.000 3.012 3.048 3.070 + 3.092 3.107 3.147 3.198 3.228 3.250 3.296 3.307 + 3.328 3.342 3.359 3.405 3.426 3.431 3.476 3.496 + 3.509 3.526 3.546 3.587 3.619 3.641 3.651 3.687 + 3.734 3.750 3.796 3.855 3.872 3.882 3.895 3.917 + 3.947 3.968 3.977 4.010 4.068 4.082 4.091 4.105 + 4.164 4.176 4.201 4.261 4.278 4.311 4.339 4.351 + 4.428 4.443 4.453 4.617 4.688 4.698 4.802 4.822 + 4.846 4.890 4.912 4.966 4.989 5.014 5.045 5.088 + 5.143 5.238 5.257 5.322 5.343 5.367 5.382 5.430 + 5.517 5.576 5.660 5.727 5.734 5.802 5.827 5.860 + 6.034 6.065 6.140 6.718 11.508 12.741 13.623 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.482 -0.472 -0.419 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.308 0.311 0.346 0.366 0.383 0.414 0.451 + 0.465 0.472 0.507 0.509 0.522 0.528 0.533 0.586 + 0.598 0.604 0.610 0.648 0.784 0.823 0.848 0.884 + 0.950 0.958 0.973 0.992 1.016 1.056 1.078 1.100 + 1.111 1.122 1.143 1.156 1.225 1.236 1.294 1.310 + 1.334 1.338 1.346 1.367 1.382 1.408 1.443 1.520 + 1.547 1.560 1.595 1.628 1.691 1.711 1.808 1.853 + 2.207 2.235 2.285 2.371 2.404 2.498 2.514 2.531 + 2.595 2.631 2.673 2.674 2.795 2.825 2.827 2.874 + 2.891 2.935 2.961 2.968 3.000 3.012 3.048 3.070 + 3.092 3.107 3.147 3.198 3.228 3.250 3.296 3.307 + 3.328 3.342 3.359 3.405 3.426 3.431 3.476 3.496 + 3.509 3.526 3.546 3.587 3.619 3.641 3.651 3.687 + 3.734 3.750 3.796 3.855 3.872 3.882 3.895 3.917 + 3.947 3.968 3.977 4.010 4.068 4.082 4.091 4.105 + 4.164 4.176 4.201 4.261 4.278 4.311 4.339 4.351 + 4.428 4.443 4.453 4.617 4.688 4.698 4.802 4.822 + 4.846 4.890 4.912 4.966 4.989 5.014 5.045 5.088 + 5.143 5.238 5.257 5.322 5.343 5.367 5.382 5.430 + 5.517 5.576 5.660 5.727 5.734 5.802 5.827 5.860 + 6.034 6.065 6.140 6.718 11.508 12.741 13.623 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337063 0.000000 + 2 C -0.122456 0.000000 + 3 N -0.423988 0.000000 + 4 H 0.100133 0.000000 + 5 H 0.109133 0.000000 + 6 H 0.100355 0.000000 + 7 H 0.118524 0.000000 + 8 H 0.113589 0.000000 + 9 H 0.167718 0.000000 + 10 H 0.174056 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0138 Y -0.7335 Z 0.2953 + Tot 1.2857 + Quadrupole Moments (Debye-Ang) + XX -24.4095 XY 2.1950 YY -20.1026 + XZ -0.1484 YZ 0.0603 ZZ -19.1913 + Octopole Moments (Debye-Ang^2) + XXX 3.9857 XXY -3.1766 XYY -1.7762 + YYY -1.4294 XXZ -0.4548 XYZ 0.7929 + YYZ 0.5943 XZZ -2.5905 YZZ -0.2517 + ZZZ 2.0201 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.4589 XXXY 18.1902 XXYY -36.5837 + XYYY 12.0176 YYYY -51.9485 XXXZ 17.4846 + XXYZ 0.8108 XYYZ 4.9239 YYYZ 3.0686 + XXZZ -37.7032 XYZZ 2.6787 YYZZ -18.7773 + XZZZ 11.7994 YZZZ 4.3647 ZZZZ -51.1226 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0033557 -0.0040963 0.0026583 -0.0017121 0.0023129 -0.0029201 + 2 0.0077966 -0.0100135 0.0057647 -0.0037956 0.0013217 -0.0022606 + 3 0.0097226 -0.0106660 0.0053884 -0.0056001 -0.0028330 0.0020865 + 7 8 9 10 + 1 0.0039355 -0.0035431 0.0007685 -0.0007592 + 2 0.0026225 -0.0014463 0.0003729 -0.0003625 + 3 -0.0022335 0.0041400 -0.0006620 0.0006571 + Max gradient component = 1.067E-02 + RMS gradient = 4.509E-03 + Gradient time: CPU 5.94 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2319534541 -0.3072302693 -0.1083999692 + 2 C -0.1038557204 0.4184959659 -0.3697223504 + 3 N -1.2298193664 0.0210088596 0.4733273752 + 4 H 1.0719713755 -1.1441169352 0.5705487422 + 5 H 2.0278391835 0.3426119045 0.2526281389 + 6 H 1.5860237474 -0.7798267056 -1.0233295291 + 7 H -0.3724291592 0.3475146066 -1.4232014413 + 8 H 0.0110000333 1.4824439526 -0.1622995594 + 9 H -1.4318069858 -0.9629115638 0.3400115852 + 10 H -0.9868797089 0.1304077175 1.4507947484 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.145965075 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 9.852 10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.955218 0.044998 0.065039 0.071951 0.076646 0.080961 + 0.081596 0.115614 0.146464 0.159999 0.165759 0.220164 + 0.282991 0.348221 0.348719 0.348776 0.349262 0.351885 + 0.367682 0.454393 0.454595 1.050097 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00005907 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079671 + Step Taken. Stepsize is 0.091840 + + Maximum Tolerance Cnvgd? + Gradient 0.008641 0.000300 NO + Displacement 0.067100 0.001200 NO + Energy change 0.001437 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.081485 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2314514607 -0.3092189917 -0.1098253458 + 2 C -0.1037563040 0.4185090729 -0.3684715773 + 3 N -1.2316736029 0.0209535177 0.4728944677 + 4 H 1.0751804725 -1.1509797018 0.5645354900 + 5 H 2.0166595097 0.3415323012 0.2673053424 + 6 H 1.6017461510 -0.7673160697 -1.0280258350 + 7 H -0.3900955067 0.3406377727 -1.4155524385 + 8 H 0.0276055907 1.4843664081 -0.1750472042 + 9 H -1.4406286203 -0.9625289542 0.3443662107 + 10 H -0.9824922975 0.1324421775 1.4481786304 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6429811454 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542487 + N ( 3) 2.552560 1.462240 + H ( 4) 1.089837 2.173405 2.589093 + H ( 5) 1.087316 2.215017 3.270582 1.789503 + H ( 6) 1.090900 2.179434 3.301878 1.720675 1.754873 + H ( 7) 2.180975 1.088316 2.092052 2.879706 2.936747 2.311963 + H ( 8) 2.161122 1.091202 2.036465 2.930775 2.336254 2.876728 + H ( 9) 2.788031 2.050032 1.013617 2.532446 3.695857 3.343294 + H ( 10) 2.742989 2.038193 1.012769 2.581088 3.230030 3.690453 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738230 + H ( 9) 2.428822 2.900483 + H ( 10) 2.931763 2.341551 1.620880 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17817 function pairs ( 22318 Cartesian) + Smallest overlap matrix eigenvalue = 6.78E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0630461760 3.46E-02 + 2 -134.9309496393 1.34E-02 + 3 -135.0956415520 3.96E-03 + 4 -135.1170684203 2.86E-03 + 5 -135.1462458555 2.86E-04 + 6 -135.1465447761 5.80E-05 + 7 -135.1465593817 8.51E-06 + 8 -135.1465597253 3.09E-06 + 9 -135.1465597620 8.77E-07 + 10 -135.1465597659 1.14E-07 + 11 -135.1465597660 2.89E-08 + 12 -135.1465597658 6.71E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 25.23 s + SCF energy in the final basis set = -135.1465597658 + Total energy in the final basis set = -135.1465597658 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.820 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.114 0.139 0.151 0.197 0.230 + 0.256 0.309 0.311 0.345 0.366 0.383 0.414 0.451 + 0.465 0.472 0.507 0.509 0.521 0.529 0.533 0.587 + 0.597 0.604 0.610 0.647 0.784 0.821 0.851 0.883 + 0.948 0.957 0.971 0.994 1.017 1.056 1.078 1.100 + 1.110 1.124 1.146 1.155 1.227 1.237 1.293 1.310 + 1.332 1.336 1.343 1.367 1.383 1.406 1.444 1.521 + 1.549 1.560 1.594 1.628 1.691 1.714 1.808 1.853 + 2.207 2.236 2.285 2.373 2.402 2.497 2.513 2.529 + 2.593 2.630 2.674 2.675 2.795 2.824 2.828 2.874 + 2.891 2.937 2.960 2.969 2.999 3.012 3.048 3.066 + 3.093 3.106 3.148 3.198 3.227 3.251 3.301 3.310 + 3.325 3.342 3.360 3.404 3.425 3.429 3.478 3.494 + 3.508 3.531 3.546 3.587 3.620 3.641 3.649 3.686 + 3.736 3.750 3.796 3.857 3.872 3.880 3.894 3.923 + 3.949 3.963 3.976 4.011 4.067 4.081 4.090 4.108 + 4.164 4.172 4.202 4.261 4.281 4.310 4.341 4.349 + 4.432 4.442 4.453 4.610 4.690 4.702 4.801 4.820 + 4.843 4.890 4.918 4.963 4.984 5.016 5.044 5.086 + 5.142 5.235 5.262 5.318 5.339 5.367 5.381 5.429 + 5.517 5.575 5.661 5.728 5.739 5.799 5.826 5.859 + 6.035 6.063 6.137 6.718 11.507 12.731 13.617 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.820 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.114 0.139 0.151 0.197 0.230 + 0.256 0.309 0.311 0.345 0.366 0.383 0.414 0.451 + 0.465 0.472 0.507 0.509 0.521 0.529 0.533 0.587 + 0.597 0.604 0.610 0.647 0.784 0.821 0.851 0.883 + 0.948 0.957 0.971 0.994 1.017 1.056 1.078 1.100 + 1.110 1.124 1.146 1.155 1.227 1.237 1.293 1.310 + 1.332 1.336 1.343 1.367 1.383 1.406 1.444 1.521 + 1.549 1.560 1.594 1.628 1.691 1.714 1.808 1.853 + 2.207 2.236 2.285 2.373 2.402 2.497 2.513 2.529 + 2.593 2.630 2.674 2.675 2.795 2.824 2.828 2.874 + 2.891 2.937 2.960 2.969 2.999 3.012 3.048 3.066 + 3.093 3.106 3.148 3.198 3.227 3.251 3.301 3.310 + 3.325 3.342 3.360 3.404 3.425 3.429 3.478 3.494 + 3.508 3.531 3.546 3.587 3.620 3.641 3.649 3.686 + 3.736 3.750 3.796 3.857 3.872 3.880 3.894 3.923 + 3.949 3.963 3.976 4.011 4.067 4.081 4.090 4.108 + 4.164 4.172 4.202 4.261 4.281 4.310 4.341 4.349 + 4.432 4.442 4.453 4.610 4.690 4.702 4.801 4.820 + 4.843 4.890 4.918 4.963 4.984 5.016 5.044 5.086 + 5.142 5.235 5.262 5.318 5.339 5.367 5.381 5.429 + 5.517 5.575 5.661 5.728 5.739 5.799 5.826 5.859 + 6.035 6.063 6.137 6.718 11.507 12.731 13.617 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336847 0.000000 + 2 C -0.122445 0.000000 + 3 N -0.424159 0.000000 + 4 H 0.100263 0.000000 + 5 H 0.108781 0.000000 + 6 H 0.100529 0.000000 + 7 H 0.118433 0.000000 + 8 H 0.113586 0.000000 + 9 H 0.169094 0.000000 + 10 H 0.172765 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0141 Y -0.7356 Z 0.2951 + Tot 1.2871 + Quadrupole Moments (Debye-Ang) + XX -24.3759 XY 2.2301 YY -20.0978 + XZ -0.1199 YZ 0.0434 ZZ -19.2214 + Octopole Moments (Debye-Ang^2) + XXX 3.9138 XXY -3.2768 XYY -1.7502 + YYY -1.3806 XXZ -0.5039 XYZ 0.8223 + YYZ 0.5975 XZZ -2.5262 YZZ -0.2565 + ZZZ 2.0201 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.7520 XXXY 18.2124 XXYY -36.5882 + XYYY 12.1294 YYYY -51.9237 XXXZ 17.4711 + XXYZ 0.7930 XYYZ 4.9274 YYYZ 2.9822 + XXZZ -37.6682 XYZZ 2.6832 YYZZ -18.7786 + XZZZ 11.9039 YZZZ 4.3965 ZZZZ -51.2455 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0030860 -0.0030479 0.0011712 -0.0011696 0.0011994 -0.0018642 + 2 0.0081389 -0.0076956 0.0031274 -0.0034333 0.0006295 -0.0025754 + 3 0.0101000 -0.0085637 0.0031328 -0.0046843 -0.0030480 0.0009451 + 7 8 9 10 + 1 0.0021034 -0.0013516 -0.0002028 0.0000760 + 2 0.0024828 -0.0005057 -0.0001352 -0.0000335 + 3 -0.0008300 0.0030756 0.0000641 -0.0001916 + Max gradient component = 1.010E-02 + RMS gradient = 3.745E-03 + Gradient time: CPU 5.93 s wall 6.27 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2314514607 -0.3092189917 -0.1098253458 + 2 C -0.1037563040 0.4185090729 -0.3684715773 + 3 N -1.2316736029 0.0209535177 0.4728944677 + 4 H 1.0751804725 -1.1509797018 0.5645354900 + 5 H 2.0166595097 0.3415323012 0.2673053424 + 6 H 1.6017461510 -0.7673160697 -1.0280258350 + 7 H -0.3900955067 0.3406377727 -1.4155524385 + 8 H 0.0276055907 1.4843664081 -0.1750472042 + 9 H -1.4406286203 -0.9625289542 0.3443662107 + 10 H -0.9824922975 0.1324421775 1.4481786304 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146559766 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 10.000 10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.936408 0.019024 0.045008 0.071952 0.075027 0.080976 + 0.081637 0.115619 0.144496 0.159795 0.160000 0.206490 + 0.220841 0.283512 0.348249 0.348720 0.348801 0.349274 + 0.362023 0.373219 0.454431 0.457694 1.078209 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000003 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00143894 + Step Taken. Stepsize is 0.264069 + + Maximum Tolerance Cnvgd? + Gradient 0.004059 0.000300 NO + Displacement 0.196411 0.001200 NO + Energy change -0.000595 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.206494 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2269826101 -0.3194231797 -0.1209799896 + 2 C -0.1022918338 0.4208838705 -0.3643819718 + 3 N -1.2300069896 0.0265400530 0.4781544676 + 4 H 1.0728303992 -1.1679070202 0.5460754597 + 5 H 1.9845939991 0.3272508566 0.3120928417 + 6 H 1.6391702387 -0.7290486934 -1.0463878973 + 7 H -0.4241928500 0.3150280934 -1.3979651556 + 8 H 0.0551111048 1.4906740747 -0.2120080774 + 9 H -1.4345786062 -0.9576717533 0.3516351750 + 10 H -0.9836212192 0.1420712312 1.4541228883 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6560289793 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540867 + N ( 3) 2.552538 1.461888 + H ( 4) 1.090253 2.175799 2.595068 + H ( 5) 1.086147 2.195786 3.232903 1.766793 + H ( 6) 1.092736 2.195488 3.335764 1.746218 1.755151 + H ( 7) 2.181651 1.087713 2.062132 2.866962 2.954099 2.339053 + H ( 8) 2.158245 1.091991 2.066771 2.945929 2.313253 2.851772 + H ( 9) 2.777523 2.046481 1.013178 2.523709 3.652852 3.384475 + H ( 10) 2.753306 2.039960 1.013197 2.601843 3.185722 3.726988 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737346 + H ( 9) 2.387833 2.920833 + H ( 10) 2.911577 2.381950 1.621196 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.92E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0640359409 3.46E-02 + 2 -134.9318309689 1.34E-02 + 3 -135.0965237767 3.96E-03 + 4 -135.1180080798 2.86E-03 + 5 -135.1471713394 2.86E-04 + 6 -135.1474698888 5.80E-05 + 7 -135.1474844832 8.48E-06 + 8 -135.1474848237 3.09E-06 + 9 -135.1474848607 8.71E-07 + 10 -135.1474848646 1.09E-07 + 11 -135.1474848646 2.62E-08 + 12 -135.1474848644 5.54E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.02 s wall 26.33 s + SCF energy in the final basis set = -135.1474848644 + Total energy in the final basis set = -135.1474848644 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.305 0.318 0.341 0.366 0.383 0.414 0.451 + 0.465 0.473 0.507 0.509 0.521 0.529 0.533 0.587 + 0.597 0.603 0.611 0.647 0.784 0.812 0.858 0.882 + 0.943 0.956 0.969 0.998 1.017 1.051 1.082 1.100 + 1.107 1.131 1.152 1.157 1.229 1.240 1.292 1.311 + 1.325 1.335 1.340 1.367 1.384 1.405 1.447 1.520 + 1.554 1.559 1.594 1.627 1.690 1.718 1.814 1.848 + 2.207 2.237 2.286 2.375 2.397 2.497 2.510 2.528 + 2.592 2.628 2.674 2.679 2.799 2.817 2.834 2.873 + 2.891 2.940 2.957 2.973 3.002 3.011 3.051 3.053 + 3.095 3.105 3.149 3.198 3.226 3.252 3.304 3.317 + 3.320 3.344 3.361 3.401 3.425 3.430 3.480 3.485 + 3.503 3.540 3.553 3.584 3.631 3.636 3.650 3.686 + 3.739 3.748 3.798 3.860 3.870 3.877 3.896 3.937 + 3.947 3.956 3.978 4.012 4.063 4.080 4.088 4.115 + 4.155 4.172 4.202 4.261 4.285 4.309 4.340 4.346 + 4.431 4.446 4.454 4.606 4.703 4.706 4.806 4.816 + 4.830 4.892 4.929 4.950 4.975 5.024 5.049 5.083 + 5.141 5.232 5.270 5.312 5.335 5.369 5.379 5.425 + 5.515 5.571 5.663 5.734 5.743 5.797 5.824 5.859 + 6.041 6.063 6.132 6.719 11.525 12.726 13.602 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.305 0.318 0.341 0.366 0.383 0.414 0.451 + 0.465 0.473 0.507 0.509 0.521 0.529 0.533 0.587 + 0.597 0.603 0.611 0.647 0.784 0.812 0.858 0.882 + 0.943 0.956 0.969 0.998 1.017 1.051 1.082 1.100 + 1.107 1.131 1.152 1.157 1.229 1.240 1.292 1.311 + 1.325 1.335 1.340 1.367 1.384 1.405 1.447 1.520 + 1.554 1.559 1.594 1.627 1.690 1.718 1.814 1.848 + 2.207 2.237 2.286 2.375 2.397 2.497 2.510 2.528 + 2.592 2.628 2.674 2.679 2.799 2.817 2.834 2.873 + 2.891 2.940 2.957 2.973 3.002 3.011 3.051 3.053 + 3.095 3.105 3.149 3.198 3.226 3.252 3.304 3.317 + 3.320 3.344 3.361 3.401 3.425 3.430 3.480 3.485 + 3.503 3.540 3.553 3.584 3.631 3.636 3.650 3.686 + 3.739 3.748 3.798 3.860 3.870 3.877 3.896 3.937 + 3.947 3.956 3.978 4.012 4.063 4.080 4.088 4.115 + 4.155 4.172 4.202 4.261 4.285 4.309 4.340 4.346 + 4.431 4.446 4.454 4.606 4.703 4.706 4.806 4.816 + 4.830 4.892 4.929 4.950 4.975 5.024 5.049 5.083 + 5.141 5.232 5.270 5.312 5.335 5.369 5.379 5.425 + 5.515 5.571 5.663 5.734 5.743 5.797 5.824 5.859 + 6.041 6.063 6.132 6.719 11.525 12.726 13.602 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335204 0.000000 + 2 C -0.122173 0.000000 + 3 N -0.424277 0.000000 + 4 H 0.099687 0.000000 + 5 H 0.106372 0.000000 + 6 H 0.102293 0.000000 + 7 H 0.116801 0.000000 + 8 H 0.114456 0.000000 + 9 H 0.171000 0.000000 + 10 H 0.171045 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0166 Y -0.7294 Z 0.3057 + Tot 1.2880 + Quadrupole Moments (Debye-Ang) + XX -24.3599 XY 2.2400 YY -20.1147 + XZ -0.1077 YZ 0.0284 ZZ -19.2201 + Octopole Moments (Debye-Ang^2) + XXX 3.7888 XXY -3.3981 XYY -1.7420 + YYY -1.2231 XXZ -0.5951 XYZ 0.8396 + YYZ 0.6088 XZZ -2.3892 YZZ -0.2691 + ZZZ 2.1358 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.6901 XXXY 18.1264 XXYY -36.6411 + XYYY 12.5736 YYYY -51.9858 XXXZ 17.6074 + XXYZ 0.8104 XYYZ 5.0448 YYYZ 2.6680 + XXZZ -37.2548 XYZZ 2.7591 YYZZ -18.8757 + XZZZ 12.1306 YZZZ 4.4366 ZZZZ -51.6906 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008496 -0.0005112 -0.0007323 -0.0000949 -0.0005438 0.0001839 + 2 0.0045915 -0.0024476 -0.0008597 -0.0012315 -0.0001914 -0.0020531 + 3 0.0057221 -0.0020587 -0.0010032 -0.0012430 -0.0022768 -0.0009478 + 7 8 9 10 + 1 -0.0006896 0.0013953 -0.0003422 0.0004853 + 2 0.0014493 0.0005508 -0.0000685 0.0002602 + 3 0.0009957 0.0008107 0.0002969 -0.0002959 + Max gradient component = 5.722E-03 + RMS gradient = 1.714E-03 + Gradient time: CPU 5.90 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2269826101 -0.3194231797 -0.1209799896 + 2 C -0.1022918338 0.4208838705 -0.3643819718 + 3 N -1.2300069896 0.0265400530 0.4781544676 + 4 H 1.0728303992 -1.1679070202 0.5460754597 + 5 H 1.9845939991 0.3272508566 0.3120928417 + 6 H 1.6391702387 -0.7290486934 -1.0463878973 + 7 H -0.4241928500 0.3150280934 -1.3979651556 + 8 H 0.0551111048 1.4906740747 -0.2120080774 + 9 H -1.4345786062 -0.9576717533 0.3516351750 + 10 H -0.9836212192 0.1420712312 1.4541228883 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147484864 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 9.999 10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.906612 0.012876 0.045024 0.071955 0.074838 0.080979 + 0.081685 0.115641 0.150034 0.159973 0.160000 0.160882 + 0.212911 0.223046 0.283512 0.348249 0.348723 0.348822 + 0.349336 0.366197 0.379493 0.454431 0.457719 1.128174 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000444 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00036769 + Step Taken. Stepsize is 0.147975 + + Maximum Tolerance Cnvgd? + Gradient 0.003485 0.000300 NO + Displacement 0.106792 0.001200 NO + Energy change -0.000925 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.115165 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2240035599 -0.3259625622 -0.1298806666 + 2 C -0.1014191537 0.4237218748 -0.3635527524 + 3 N -1.2264744282 0.0303730544 0.4832199980 + 4 H 1.0660958676 -1.1764383429 0.5335456279 + 5 H 1.9690615691 0.3121625620 0.3402169862 + 6 H 1.6563220246 -0.7043809115 -1.0571076821 + 7 H -0.4310763921 0.2989743768 -1.3936474309 + 8 H 0.0568921958 1.4951499106 -0.2316482609 + 9 H -1.4260162658 -0.9551763960 0.3595821487 + 10 H -0.9833921241 0.1499739668 1.4596297727 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6685857834 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540576 + N ( 3) 2.551021 1.462018 + H ( 4) 1.090128 2.174486 2.591294 + H ( 5) 1.087799 2.189664 3.211122 1.751758 + H ( 6) 1.090802 2.200747 3.350073 1.761074 1.756042 + H ( 7) 2.174153 1.088729 2.056073 2.851743 2.960933 2.340345 + H ( 8) 2.165400 1.091063 2.074521 2.956585 2.320104 2.842093 + H ( 9) 2.767325 2.044222 1.013119 2.507956 3.623959 3.401576 + H ( 10) 2.761459 2.043724 1.013296 2.611016 3.161704 3.745929 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737582 + H ( 9) 2.374155 2.924495 + H ( 10) 2.910059 2.398356 1.620919 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000028 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17811 function pairs ( 22312 Cartesian) + Smallest overlap matrix eigenvalue = 6.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0642650183 3.46E-02 + 2 -134.9320054859 1.34E-02 + 3 -135.0967136123 3.96E-03 + 4 -135.1182217457 2.86E-03 + 5 -135.1473972080 2.87E-04 + 6 -135.1476967493 5.80E-05 + 7 -135.1477113414 8.48E-06 + 8 -135.1477116820 3.11E-06 + 9 -135.1477117194 8.70E-07 + 10 -135.1477117233 1.09E-07 + 11 -135.1477117233 2.59E-08 + 12 -135.1477117231 5.26E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.99 s wall 25.58 s + SCF energy in the final basis set = -135.1477117231 + Total energy in the final basis set = -135.1477117231 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.382 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.603 0.611 0.648 0.784 0.807 0.862 0.881 + 0.939 0.954 0.971 0.999 1.017 1.046 1.085 1.100 + 1.105 1.134 1.155 1.162 1.229 1.241 1.291 1.310 + 1.320 1.336 1.340 1.368 1.383 1.405 1.448 1.517 + 1.555 1.560 1.596 1.626 1.690 1.720 1.818 1.846 + 2.205 2.239 2.287 2.374 2.396 2.497 2.504 2.531 + 2.592 2.630 2.673 2.678 2.805 2.813 2.839 2.871 + 2.889 2.940 2.954 2.974 3.005 3.011 3.047 3.053 + 3.093 3.106 3.149 3.198 3.227 3.251 3.304 3.311 + 3.323 3.344 3.363 3.399 3.425 3.435 3.479 3.480 + 3.503 3.543 3.555 3.582 3.632 3.638 3.653 3.689 + 3.738 3.748 3.799 3.858 3.869 3.877 3.897 3.939 + 3.943 3.960 3.983 4.014 4.063 4.079 4.089 4.118 + 4.151 4.172 4.202 4.259 4.284 4.308 4.339 4.345 + 4.425 4.447 4.455 4.611 4.705 4.711 4.804 4.814 + 4.830 4.895 4.926 4.948 4.971 5.029 5.052 5.081 + 5.140 5.230 5.270 5.309 5.342 5.368 5.380 5.421 + 5.513 5.568 5.663 5.737 5.742 5.799 5.821 5.859 + 6.040 6.064 6.130 6.719 11.542 12.725 13.583 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.382 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.603 0.611 0.648 0.784 0.807 0.862 0.881 + 0.939 0.954 0.971 0.999 1.017 1.046 1.085 1.100 + 1.105 1.134 1.155 1.162 1.229 1.241 1.291 1.310 + 1.320 1.336 1.340 1.368 1.383 1.405 1.448 1.517 + 1.555 1.560 1.596 1.626 1.690 1.720 1.818 1.846 + 2.205 2.239 2.287 2.374 2.396 2.497 2.504 2.531 + 2.592 2.630 2.673 2.678 2.805 2.813 2.839 2.871 + 2.889 2.940 2.954 2.974 3.005 3.011 3.047 3.053 + 3.093 3.106 3.149 3.198 3.227 3.251 3.304 3.311 + 3.323 3.344 3.363 3.399 3.425 3.435 3.479 3.480 + 3.503 3.543 3.555 3.582 3.632 3.638 3.653 3.689 + 3.738 3.748 3.799 3.858 3.869 3.877 3.897 3.939 + 3.943 3.960 3.983 4.014 4.063 4.079 4.089 4.118 + 4.151 4.172 4.202 4.259 4.284 4.308 4.339 4.345 + 4.425 4.447 4.455 4.611 4.705 4.711 4.804 4.814 + 4.830 4.895 4.926 4.948 4.971 5.029 5.052 5.081 + 5.140 5.230 5.270 5.309 5.342 5.368 5.380 5.421 + 5.513 5.568 5.663 5.737 5.742 5.799 5.821 5.859 + 6.040 6.064 6.130 6.719 11.542 12.725 13.583 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334224 0.000000 + 2 C -0.121843 0.000000 + 3 N -0.424615 0.000000 + 4 H 0.099207 0.000000 + 5 H 0.104490 0.000000 + 6 H 0.103731 0.000000 + 7 H 0.115090 0.000000 + 8 H 0.115865 0.000000 + 9 H 0.171532 0.000000 + 10 H 0.170768 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0179 Y -0.7209 Z 0.3135 + Tot 1.2861 + Quadrupole Moments (Debye-Ang) + XX -24.3737 XY 2.2187 YY -20.1299 + XZ -0.1238 YZ 0.0199 ZZ -19.1889 + Octopole Moments (Debye-Ang^2) + XXX 3.7248 XXY -3.4429 XYY -1.7944 + YYY -1.1240 XXZ -0.6186 XYZ 0.8358 + YYZ 0.6345 XZZ -2.2977 YZZ -0.2740 + ZZZ 2.2235 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.2434 XXXY 18.0643 XXYY -36.6767 + XYYY 12.8222 YYYY -52.0361 XXXZ 17.7439 + XXYZ 0.8117 XYYZ 5.1320 YYYZ 2.4911 + XXZZ -36.9836 XYZZ 2.8362 YYZZ -18.9716 + XZZZ 12.2593 YZZZ 4.4643 ZZZZ -52.0482 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004666 0.0007375 -0.0009236 0.0003858 -0.0005659 0.0004678 + 2 0.0002547 0.0011926 -0.0017777 0.0004948 -0.0002468 -0.0009111 + 3 0.0002169 0.0013490 -0.0017137 0.0009387 -0.0008164 -0.0007122 + 7 8 9 10 + 1 -0.0008009 0.0011952 -0.0002318 0.0002025 + 2 0.0005581 0.0004482 -0.0001487 0.0001360 + 3 0.0007392 -0.0000815 0.0002737 -0.0001937 + Max gradient component = 1.778E-03 + RMS gradient = 7.816E-04 + Gradient time: CPU 5.96 s wall 6.28 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2240035599 -0.3259625622 -0.1298806666 + 2 C -0.1014191537 0.4237218748 -0.3635527524 + 3 N -1.2264744282 0.0303730544 0.4832199980 + 4 H 1.0660958676 -1.1764383429 0.5335456279 + 5 H 1.9690615691 0.3121625620 0.3402169862 + 6 H 1.6563220246 -0.7043809115 -1.0571076821 + 7 H -0.4310763921 0.2989743768 -1.3936474309 + 8 H 0.0568921958 1.4951499106 -0.2316482609 + 9 H -1.4260162658 -0.9551763960 0.3595821487 + 10 H -0.9833921241 0.1499739668 1.4596297727 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147711723 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 10.000 10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.873228 0.012162 0.045051 0.071951 0.074491 0.080966 + 0.081684 0.115633 0.143608 0.159509 0.159981 0.160000 + 0.160213 0.197603 0.220776 0.283512 0.348255 0.348720 + 0.348732 0.349190 0.355608 0.369918 0.454441 0.456991 + 1.172270 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000324 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00006640 + Step Taken. Stepsize is 0.042198 + + Maximum Tolerance Cnvgd? + Gradient 0.002951 0.000300 NO + Displacement 0.026614 0.001200 NO + Energy change -0.000227 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.037311 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2231957120 -0.3282595234 -0.1329214695 + 2 C -0.1012334659 0.4243772616 -0.3634208373 + 3 N -1.2249154703 0.0322367130 0.4851843137 + 4 H 1.0630789716 -1.1785042931 0.5300626282 + 5 H 1.9666851898 0.3055604842 0.3484139559 + 6 H 1.6588451708 -0.6959538620 -1.0608174602 + 7 H -0.4278670409 0.2930031589 -1.3944152934 + 8 H 0.0513812869 1.4962143604 -0.2355193924 + 9 H -1.4223378725 -0.9536559793 0.3620708493 + 10 H -0.9828356283 0.1533792125 1.4617204461 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6810633160 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540683 + N ( 3) 2.550541 1.461700 + H ( 4) 1.090001 2.173284 2.588982 + H ( 5) 1.089123 2.190231 3.206201 1.746983 + H ( 6) 1.089027 2.199859 3.352083 1.765982 1.756055 + H ( 7) 2.168719 1.089449 2.058198 2.844621 2.961670 2.333172 + H ( 8) 2.170802 1.090177 2.071612 2.960366 2.329597 2.840890 + H ( 9) 2.763148 2.042212 1.012974 2.501215 3.615424 3.403632 + H ( 10) 2.764314 2.044946 1.013361 2.612980 3.156309 3.750072 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737940 + H ( 9) 2.372420 2.920758 + H ( 10) 2.912902 2.398632 1.621086 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000029 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.99E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0650875357 3.46E-02 + 2 -134.9320960244 1.34E-02 + 3 -135.0967612458 3.96E-03 + 4 -135.1182635540 2.86E-03 + 5 -135.1474333677 2.87E-04 + 6 -135.1477331101 5.79E-05 + 7 -135.1477476751 8.48E-06 + 8 -135.1477480156 3.12E-06 + 9 -135.1477480531 8.70E-07 + 10 -135.1477480570 1.09E-07 + 11 -135.1477480570 2.60E-08 + 12 -135.1477480569 5.35E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 25.41 s + SCF energy in the final basis set = -135.1477480569 + Total energy in the final basis set = -135.1477480569 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.322 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.784 0.806 0.863 0.880 + 0.938 0.953 0.972 1.000 1.017 1.045 1.086 1.100 + 1.104 1.134 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.448 1.516 + 1.555 1.560 1.596 1.626 1.690 1.721 1.818 1.846 + 2.205 2.240 2.287 2.375 2.396 2.497 2.501 2.532 + 2.593 2.631 2.673 2.677 2.806 2.812 2.840 2.870 + 2.888 2.940 2.954 2.974 3.006 3.011 3.046 3.054 + 3.091 3.108 3.149 3.198 3.229 3.250 3.306 3.310 + 3.322 3.344 3.364 3.399 3.425 3.437 3.478 3.480 + 3.504 3.543 3.554 3.582 3.631 3.640 3.653 3.691 + 3.737 3.750 3.799 3.857 3.870 3.878 3.897 3.937 + 3.943 3.962 3.985 4.014 4.063 4.079 4.090 4.119 + 4.153 4.171 4.202 4.259 4.284 4.307 4.339 4.345 + 4.424 4.447 4.456 4.615 4.705 4.713 4.801 4.815 + 4.831 4.896 4.926 4.949 4.970 5.030 5.053 5.081 + 5.139 5.228 5.270 5.308 5.347 5.368 5.380 5.420 + 5.513 5.568 5.664 5.735 5.744 5.800 5.820 5.860 + 6.040 6.064 6.130 6.719 11.549 12.729 13.580 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.322 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.784 0.806 0.863 0.880 + 0.938 0.953 0.972 1.000 1.017 1.045 1.086 1.100 + 1.104 1.134 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.448 1.516 + 1.555 1.560 1.596 1.626 1.690 1.721 1.818 1.846 + 2.205 2.240 2.287 2.375 2.396 2.497 2.501 2.532 + 2.593 2.631 2.673 2.677 2.806 2.812 2.840 2.870 + 2.888 2.940 2.954 2.974 3.006 3.011 3.046 3.054 + 3.091 3.108 3.149 3.198 3.229 3.250 3.306 3.310 + 3.322 3.344 3.364 3.399 3.425 3.437 3.478 3.480 + 3.504 3.543 3.554 3.582 3.631 3.640 3.653 3.691 + 3.737 3.750 3.799 3.857 3.870 3.878 3.897 3.937 + 3.943 3.962 3.985 4.014 4.063 4.079 4.090 4.119 + 4.153 4.171 4.202 4.259 4.284 4.307 4.339 4.345 + 4.424 4.447 4.456 4.615 4.705 4.713 4.801 4.815 + 4.831 4.896 4.926 4.949 4.970 5.030 5.053 5.081 + 5.139 5.228 5.270 5.308 5.347 5.368 5.380 5.420 + 5.513 5.568 5.664 5.735 5.744 5.800 5.820 5.860 + 6.040 6.064 6.130 6.719 11.549 12.729 13.580 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333902 0.000000 + 2 C -0.121928 0.000000 + 3 N -0.424603 0.000000 + 4 H 0.099038 0.000000 + 5 H 0.103777 0.000000 + 6 H 0.104320 0.000000 + 7 H 0.114304 0.000000 + 8 H 0.116638 0.000000 + 9 H 0.171400 0.000000 + 10 H 0.170956 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0181 Y -0.7179 Z 0.3160 + Tot 1.2852 + Quadrupole Moments (Debye-Ang) + XX -24.3850 XY 2.2033 YY -20.1410 + XZ -0.1340 YZ 0.0215 ZZ -19.1679 + Octopole Moments (Debye-Ang^2) + XXX 3.7109 XXY -3.4460 XYY -1.8287 + YYY -1.0868 XXZ -0.6186 XYZ 0.8264 + YYZ 0.6481 XZZ -2.2623 YZZ -0.2753 + ZZZ 2.2435 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.0152 XXXY 18.0780 XXYY -36.7008 + XYYY 12.9029 YYYY -52.0356 XXXZ 17.8021 + XXYZ 0.8045 XYYZ 5.1679 YYYZ 2.4313 + XXZZ -36.9037 XYZZ 2.8716 YYZZ -19.0064 + XZZZ 12.2824 YZZZ 4.4623 ZZZZ -52.1551 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0008028 0.0008949 -0.0006787 0.0004685 -0.0001723 0.0001437 + 2 -0.0018628 0.0021380 -0.0014473 0.0011572 -0.0001501 -0.0001354 + 3 -0.0024311 0.0022334 -0.0014395 0.0016857 -0.0000887 -0.0001333 + 7 8 9 10 + 1 -0.0002377 0.0003606 -0.0000102 0.0000341 + 2 0.0001674 0.0000736 -0.0000221 0.0000815 + 3 0.0002120 -0.0000539 0.0000749 -0.0000596 + Max gradient component = 2.431E-03 + RMS gradient = 9.969E-04 + Gradient time: CPU 5.98 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2231957120 -0.3282595234 -0.1329214695 + 2 C -0.1012334659 0.4243772616 -0.3634208373 + 3 N -1.2249154703 0.0322367130 0.4851843137 + 4 H 1.0630789716 -1.1785042931 0.5300626282 + 5 H 1.9666851898 0.3055604842 0.3484139559 + 6 H 1.6588451708 -0.6959538620 -1.0608174602 + 7 H -0.4278670409 0.2930031589 -1.3944152934 + 8 H 0.0513812869 1.4962143604 -0.2355193924 + 9 H -1.4223378725 -0.9536559793 0.3620708493 + 10 H -0.9828356283 0.1533792125 1.4617204461 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147748057 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 10.000 10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013615 0.044372 0.071895 0.074086 0.080851 0.081666 + 0.115575 0.126563 0.157425 0.159988 0.160056 0.160343 + 0.186675 0.220670 0.283522 0.345341 0.348387 0.348725 + 0.349069 0.349661 0.368820 0.454446 0.456570 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000429 + Step Taken. Stepsize is 0.006967 + + Maximum Tolerance Cnvgd? + Gradient 0.000394 0.000300 NO + Displacement 0.004284 0.001200 NO + Energy change -0.000036 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007357 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2233353664 -0.3282424609 -0.1329669524 + 2 C -0.1011752331 0.4243099877 -0.3635322508 + 3 N -1.2245582820 0.0324773842 0.4854928916 + 4 H 1.0624173990 -1.1779252132 0.5304554636 + 5 H 1.9678272020 0.3051179162 0.3482140536 + 6 H 1.6577541870 -0.6958197979 -1.0610808501 + 7 H -0.4258077753 0.2924333370 -1.3952931376 + 8 H 0.0492502222 1.4962305080 -0.2349012896 + 9 H -1.4226429103 -0.9531923790 0.3618594598 + 10 H -0.9824033228 0.1530082509 1.4621103523 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6827151141 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540722 + N ( 3) 2.550450 1.461631 + H ( 4) 1.089947 2.172630 2.587925 + H ( 5) 1.089472 2.191246 3.206946 1.747111 + H ( 6) 1.088682 2.198886 3.351124 1.766307 1.756170 + H ( 7) 2.167574 1.089637 2.059839 2.843462 2.961329 2.330144 + H ( 8) 2.171996 1.090040 2.069814 2.960302 2.332319 2.841644 + H ( 9) 2.763443 2.042054 1.012950 2.500891 3.616465 3.402917 + H ( 10) 2.764264 2.045272 1.013385 2.611639 3.157176 3.749325 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738194 + H ( 9) 2.373362 2.919292 + H ( 10) 2.914446 2.397583 1.621124 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000029 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0651514537 3.46E-02 + 2 -134.9321111091 1.34E-02 + 3 -135.0967660756 3.96E-03 + 4 -135.1182638063 2.86E-03 + 5 -135.1474358724 2.87E-04 + 6 -135.1477355967 5.79E-05 + 7 -135.1477501552 8.49E-06 + 8 -135.1477504958 3.12E-06 + 9 -135.1477505334 8.69E-07 + 10 -135.1477505373 1.09E-07 + 11 -135.1477505373 2.60E-08 + 12 -135.1477505371 5.35E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 25.80 s + SCF energy in the final basis set = -135.1477505371 + Total energy in the final basis set = -135.1477505371 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.784 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.045 1.086 1.099 + 1.104 1.134 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.448 1.516 + 1.555 1.560 1.596 1.626 1.690 1.721 1.818 1.846 + 2.205 2.240 2.287 2.375 2.396 2.498 2.501 2.533 + 2.593 2.631 2.673 2.677 2.806 2.812 2.840 2.870 + 2.888 2.940 2.954 2.974 3.006 3.011 3.046 3.055 + 3.091 3.108 3.149 3.198 3.229 3.250 3.306 3.310 + 3.322 3.343 3.364 3.399 3.425 3.436 3.478 3.480 + 3.504 3.543 3.554 3.582 3.632 3.639 3.653 3.691 + 3.737 3.750 3.799 3.857 3.870 3.878 3.897 3.938 + 3.942 3.962 3.985 4.014 4.063 4.079 4.090 4.118 + 4.153 4.171 4.202 4.259 4.283 4.307 4.339 4.346 + 4.424 4.447 4.456 4.615 4.705 4.713 4.801 4.816 + 4.831 4.897 4.926 4.949 4.970 5.030 5.053 5.081 + 5.139 5.227 5.271 5.308 5.347 5.367 5.380 5.420 + 5.513 5.568 5.664 5.735 5.745 5.800 5.820 5.860 + 6.040 6.064 6.130 6.719 11.548 12.731 13.581 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.784 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.045 1.086 1.099 + 1.104 1.134 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.448 1.516 + 1.555 1.560 1.596 1.626 1.690 1.721 1.818 1.846 + 2.205 2.240 2.287 2.375 2.396 2.498 2.501 2.533 + 2.593 2.631 2.673 2.677 2.806 2.812 2.840 2.870 + 2.888 2.940 2.954 2.974 3.006 3.011 3.046 3.055 + 3.091 3.108 3.149 3.198 3.229 3.250 3.306 3.310 + 3.322 3.343 3.364 3.399 3.425 3.436 3.478 3.480 + 3.504 3.543 3.554 3.582 3.632 3.639 3.653 3.691 + 3.737 3.750 3.799 3.857 3.870 3.878 3.897 3.938 + 3.942 3.962 3.985 4.014 4.063 4.079 4.090 4.118 + 4.153 4.171 4.202 4.259 4.283 4.307 4.339 4.346 + 4.424 4.447 4.456 4.615 4.705 4.713 4.801 4.816 + 4.831 4.897 4.926 4.949 4.970 5.030 5.053 5.081 + 5.139 5.227 5.271 5.308 5.347 5.367 5.380 5.420 + 5.513 5.568 5.664 5.735 5.745 5.800 5.820 5.860 + 6.040 6.064 6.130 6.719 11.548 12.731 13.581 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333835 0.000000 + 2 C -0.121938 0.000000 + 3 N -0.424616 0.000000 + 4 H 0.099020 0.000000 + 5 H 0.103721 0.000000 + 6 H 0.104353 0.000000 + 7 H 0.114209 0.000000 + 8 H 0.116736 0.000000 + 9 H 0.171298 0.000000 + 10 H 0.171052 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0170 Y -0.7185 Z 0.3153 + Tot 1.2844 + Quadrupole Moments (Debye-Ang) + XX -24.3852 XY 2.2029 YY -20.1454 + XZ -0.1348 YZ 0.0223 ZZ -19.1629 + Octopole Moments (Debye-Ang^2) + XXX 3.6970 XXY -3.4457 XYY -1.8370 + YYY -1.0849 XXZ -0.6173 XYZ 0.8261 + YYZ 0.6476 XZZ -2.2608 YZZ -0.2789 + ZZZ 2.2393 + Hexadecapole Moments (Debye-Ang^3) + XXXX -187.9646 XXXY 18.0939 XXYY -36.7052 + XYYY 12.8998 YYYY -52.0286 XXXZ 17.8144 + XXYZ 0.8015 XYYZ 5.1722 YYYZ 2.4326 + XXZZ -36.9090 XYZZ 2.8755 YYZZ -19.0110 + XZZZ 12.2769 YZZZ 4.4582 ZZZZ -52.1581 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0008069 0.0008318 -0.0005386 0.0004049 0.0000150 -0.0000034 + 2 -0.0021502 0.0020367 -0.0012232 0.0012222 -0.0000741 0.0000093 + 3 -0.0027166 0.0021305 -0.0012447 0.0017105 0.0000226 -0.0000155 + 7 8 9 10 + 1 -0.0000079 0.0000971 0.0000281 -0.0000201 + 2 0.0001200 -0.0000033 0.0000118 0.0000508 + 3 0.0000099 0.0000638 0.0000342 0.0000053 + Max gradient component = 2.717E-03 + RMS gradient = 9.999E-04 + Gradient time: CPU 5.94 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2233353664 -0.3282424609 -0.1329669524 + 2 C -0.1011752331 0.4243099877 -0.3635322508 + 3 N -1.2245582820 0.0324773842 0.4854928916 + 4 H 1.0624173990 -1.1779252132 0.5304554636 + 5 H 1.9678272020 0.3051179162 0.3482140536 + 6 H 1.6577541870 -0.6958197979 -1.0610808501 + 7 H -0.4258077753 0.2924333370 -1.3952931376 + 8 H 0.0492502222 1.4962305080 -0.2349012896 + 9 H -1.4226429103 -0.9531923790 0.3618594598 + 10 H -0.9824033228 0.1530082509 1.4621103523 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147750537 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 10.000 10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013370 0.034120 0.071693 0.074431 0.080595 0.081577 + 0.115681 0.136084 0.157253 0.159993 0.160293 0.160464 + 0.190276 0.220656 0.283882 0.348021 0.348554 0.348828 + 0.349303 0.353857 0.368128 0.454452 0.456783 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.004089 + + Maximum Tolerance Cnvgd? + Gradient 0.000082 0.000300 YES + Displacement 0.002812 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003617 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2234689298 -0.3281051827 -0.1328452954 + 2 C -0.1011696356 0.4242919578 -0.3635769146 + 3 N -1.2243761574 0.0326119050 0.4856497262 + 4 H 1.0623090241 -1.1774794913 0.5308754917 + 5 H 1.9681920164 0.3053534381 0.3479123354 + 6 H 1.6574651528 -0.6961893185 -1.0609210895 + 7 H -0.4255559390 0.2922344120 -1.3954075449 + 8 H 0.0487998929 1.4962620224 -0.2348136378 + 9 H -1.4233899631 -0.9527611855 0.3612210949 + 10 H -0.9817464677 0.1521789754 1.4622635745 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6834010816 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540781 + N ( 3) 2.550411 1.461572 + H ( 4) 1.089924 2.172418 2.587527 + H ( 5) 1.089500 2.191488 3.207156 1.747253 + H ( 6) 1.088652 2.198764 3.350827 1.766258 1.756260 + H ( 7) 2.167526 1.089651 2.060071 2.843302 2.961311 2.329772 + H ( 8) 2.172225 1.090042 2.069376 2.960131 2.332788 2.842024 + H ( 9) 2.764084 2.042027 1.012941 2.501596 3.617438 3.402938 + H ( 10) 2.763697 2.045276 1.013381 2.610295 3.157115 3.748550 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738296 + H ( 9) 2.373064 2.918958 + H ( 10) 2.914661 2.397636 1.621184 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000029 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0651792927 3.46E-02 + 2 -134.9321195326 1.34E-02 + 3 -135.0967688519 3.96E-03 + 4 -135.1182644179 2.86E-03 + 5 -135.1474363589 2.87E-04 + 6 -135.1477360373 5.79E-05 + 7 -135.1477505924 8.48E-06 + 8 -135.1477509330 3.12E-06 + 9 -135.1477509706 8.69E-07 + 10 -135.1477509745 1.09E-07 + 11 -135.1477509745 2.60E-08 + 12 -135.1477509743 5.34E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 25.48 s + SCF energy in the final basis set = -135.1477509743 + Total energy in the final basis set = -135.1477509743 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.784 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.045 1.086 1.099 + 1.104 1.134 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.448 1.516 + 1.555 1.560 1.596 1.626 1.690 1.721 1.818 1.846 + 2.205 2.239 2.287 2.375 2.396 2.498 2.501 2.533 + 2.593 2.631 2.673 2.677 2.806 2.812 2.840 2.870 + 2.888 2.940 2.954 2.974 3.006 3.012 3.046 3.055 + 3.091 3.108 3.149 3.198 3.229 3.250 3.306 3.310 + 3.322 3.343 3.364 3.399 3.425 3.436 3.478 3.481 + 3.504 3.543 3.554 3.582 3.632 3.639 3.653 3.691 + 3.737 3.750 3.799 3.857 3.870 3.878 3.897 3.938 + 3.942 3.962 3.984 4.014 4.063 4.079 4.090 4.118 + 4.153 4.171 4.202 4.259 4.283 4.307 4.339 4.346 + 4.424 4.447 4.456 4.615 4.705 4.713 4.801 4.816 + 4.831 4.897 4.926 4.950 4.970 5.030 5.053 5.082 + 5.139 5.227 5.271 5.308 5.347 5.367 5.380 5.420 + 5.513 5.568 5.664 5.735 5.745 5.800 5.820 5.860 + 6.040 6.064 6.131 6.719 11.548 12.731 13.582 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.784 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.045 1.086 1.099 + 1.104 1.134 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.448 1.516 + 1.555 1.560 1.596 1.626 1.690 1.721 1.818 1.846 + 2.205 2.239 2.287 2.375 2.396 2.498 2.501 2.533 + 2.593 2.631 2.673 2.677 2.806 2.812 2.840 2.870 + 2.888 2.940 2.954 2.974 3.006 3.012 3.046 3.055 + 3.091 3.108 3.149 3.198 3.229 3.250 3.306 3.310 + 3.322 3.343 3.364 3.399 3.425 3.436 3.478 3.481 + 3.504 3.543 3.554 3.582 3.632 3.639 3.653 3.691 + 3.737 3.750 3.799 3.857 3.870 3.878 3.897 3.938 + 3.942 3.962 3.984 4.014 4.063 4.079 4.090 4.118 + 4.153 4.171 4.202 4.259 4.283 4.307 4.339 4.346 + 4.424 4.447 4.456 4.615 4.705 4.713 4.801 4.816 + 4.831 4.897 4.926 4.950 4.970 5.030 5.053 5.082 + 5.139 5.227 5.271 5.308 5.347 5.367 5.380 5.420 + 5.513 5.568 5.664 5.735 5.745 5.800 5.820 5.860 + 6.040 6.064 6.131 6.719 11.548 12.731 13.582 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333842 0.000000 + 2 C -0.121935 0.000000 + 3 N -0.424612 0.000000 + 4 H 0.099019 0.000000 + 5 H 0.103745 0.000000 + 6 H 0.104341 0.000000 + 7 H 0.114206 0.000000 + 8 H 0.116730 0.000000 + 9 H 0.171289 0.000000 + 10 H 0.171058 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0160 Y -0.7196 Z 0.3141 + Tot 1.2840 + Quadrupole Moments (Debye-Ang) + XX -24.3826 XY 2.2053 YY -20.1482 + XZ -0.1318 YZ 0.0220 ZZ -19.1625 + Octopole Moments (Debye-Ang^2) + XXX 3.6832 XXY -3.4507 XYY -1.8376 + YYY -1.0873 XXZ -0.6226 XYZ 0.8279 + YYZ 0.6440 XZZ -2.2600 YZZ -0.2831 + ZZZ 2.2361 + Hexadecapole Moments (Debye-Ang^3) + XXXX -187.9388 XXXY 18.1057 XXYY -36.7054 + XYYY 12.8963 YYYY -52.0261 XXXZ 17.8197 + XXYZ 0.7998 XYYZ 5.1733 YYYZ 2.4360 + XXZZ -36.9174 XYZZ 2.8775 YYZZ -19.0123 + XZZZ 12.2758 YZZZ 4.4546 ZZZZ -52.1576 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007592 0.0007830 -0.0004885 0.0003811 0.0000381 -0.0000301 + 2 -0.0021672 0.0019797 -0.0011706 0.0012297 -0.0000640 0.0000166 + 3 -0.0027038 0.0020833 -0.0012126 0.0016922 0.0000313 -0.0000070 + 7 8 9 10 + 1 0.0000240 0.0000446 0.0000294 -0.0000225 + 2 0.0001117 -0.0000063 0.0000236 0.0000468 + 3 -0.0000165 0.0001011 0.0000198 0.0000121 + Max gradient component = 2.704E-03 + RMS gradient = 9.848E-04 + Gradient time: CPU 5.91 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2234689298 -0.3281051827 -0.1328452954 + 2 C -0.1011696356 0.4242919578 -0.3635769146 + 3 N -1.2243761574 0.0326119050 0.4856497262 + 4 H 1.0623090241 -1.1774794913 0.5308754917 + 5 H 1.9681920164 0.3053534381 0.3479123354 + 6 H 1.6574651528 -0.6961893185 -1.0609210895 + 7 H -0.4255559390 0.2922344120 -1.3954075449 + 8 H 0.0487998929 1.4962620224 -0.2348136378 + 9 H -1.4233899631 -0.9527611855 0.3612210949 + 10 H -0.9817464677 0.1521789754 1.4622635745 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147750974 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 10.000 10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.007538 0.014937 0.071766 0.074789 0.081268 0.081872 + 0.116022 0.149841 0.159672 0.159963 0.160267 0.166632 + 0.214218 0.220682 0.284080 0.348417 0.348685 0.348861 + 0.349273 0.358341 0.383695 0.454451 0.458609 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000140 + Step Taken. Stepsize is 0.013307 + + Maximum Tolerance Cnvgd? + Gradient 0.000075 0.000300 YES + Displacement 0.008398 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540781 + N ( 3) 2.550411 1.461572 + H ( 4) 1.089924 2.172418 2.587527 + H ( 5) 1.089500 2.191488 3.207156 1.747253 + H ( 6) 1.088652 2.198764 3.350827 1.766258 1.756260 + H ( 7) 2.167526 1.089651 2.060071 2.843302 2.961311 2.329772 + H ( 8) 2.172225 1.090042 2.069376 2.960131 2.332788 2.842024 + H ( 9) 2.764084 2.042027 1.012941 2.501596 3.617438 3.402938 + H ( 10) 2.763697 2.045276 1.013381 2.610295 3.157115 3.748550 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738296 + H ( 9) 2.373064 2.918958 + H ( 10) 2.914661 2.397636 1.621184 + + Final energy is -135.147750974336 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2234689298 -0.3281051827 -0.1328452954 + 2 C -0.1011696356 0.4242919578 -0.3635769146 + 3 N -1.2243761574 0.0326119050 0.4856497262 + 4 H 1.0623090241 -1.1774794913 0.5308754917 + 5 H 1.9681920164 0.3053534381 0.3479123354 + 6 H 1.6574651528 -0.6961893185 -1.0609210895 + 7 H -0.4255559390 0.2922344120 -1.3954075449 + 8 H 0.0487998929 1.4962620224 -0.2348136378 + 9 H -1.4233899631 -0.9527611855 0.3612210949 + 10 H -0.9817464677 0.1521789754 1.4622635745 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089651 +H 1 1.090042 2 105.783289 +N 1 1.461572 2 106.795033 3 -114.308405 0 +H 4 1.012941 1 109.895449 2 -64.253922 0 +H 4 1.013381 1 110.141491 2 178.993991 0 +C 1 1.540781 2 109.789082 3 118.809388 0 +H 7 1.088652 1 112.344573 2 -9.533898 0 +H 7 1.089500 1 111.704249 2 -130.398994 0 +H 7 1.089924 1 110.158506 2 111.345129 0 +$end + +PES scan, value: 10.0000 energy: -135.1477509743 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540781 + N ( 3) 2.550411 1.461572 + H ( 4) 1.089924 2.172418 2.587527 + H ( 5) 1.089500 2.191488 3.207156 1.747253 + H ( 6) 1.088652 2.198764 3.350827 1.766258 1.756260 + H ( 7) 2.167526 1.089651 2.060071 2.843302 2.961311 2.329772 + H ( 8) 2.172225 1.090042 2.069376 2.960131 2.332788 2.842024 + H ( 9) 2.764084 2.042027 1.012941 2.501596 3.617438 3.402938 + H ( 10) 2.763697 2.045276 1.013381 2.610295 3.157115 3.748550 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738296 + H ( 9) 2.373064 2.918958 + H ( 10) 2.914661 2.397636 1.621184 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000029 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0651792956 3.46E-02 + 2 -134.9321195355 1.34E-02 + 3 -135.0967688548 3.96E-03 + 4 -135.1182644208 2.86E-03 + 5 -135.1474363618 2.87E-04 + 6 -135.1477360402 5.79E-05 + 7 -135.1477505953 8.48E-06 + 8 -135.1477509359 3.12E-06 + 9 -135.1477509735 8.69E-07 + 10 -135.1477509774 1.09E-07 + 11 -135.1477509774 2.60E-08 + 12 -135.1477509772 5.34E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.82 s wall 24.54 s + SCF energy in the final basis set = -135.1477509772 + Total energy in the final basis set = -135.1477509772 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.784 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.045 1.086 1.099 + 1.104 1.134 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.448 1.516 + 1.555 1.560 1.596 1.626 1.690 1.721 1.818 1.846 + 2.205 2.239 2.287 2.375 2.396 2.498 2.501 2.533 + 2.593 2.631 2.673 2.677 2.806 2.812 2.840 2.870 + 2.888 2.940 2.954 2.974 3.006 3.012 3.046 3.055 + 3.091 3.108 3.149 3.198 3.229 3.250 3.306 3.310 + 3.322 3.343 3.364 3.399 3.425 3.436 3.478 3.481 + 3.504 3.543 3.554 3.582 3.632 3.639 3.653 3.691 + 3.737 3.750 3.799 3.857 3.870 3.878 3.897 3.938 + 3.942 3.962 3.984 4.014 4.063 4.079 4.090 4.118 + 4.153 4.171 4.202 4.259 4.283 4.307 4.339 4.346 + 4.424 4.447 4.456 4.615 4.705 4.713 4.801 4.816 + 4.831 4.897 4.926 4.950 4.970 5.030 5.053 5.082 + 5.139 5.227 5.271 5.308 5.347 5.367 5.380 5.420 + 5.513 5.568 5.664 5.735 5.745 5.800 5.820 5.860 + 6.040 6.064 6.131 6.719 11.548 12.731 13.582 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.784 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.045 1.086 1.099 + 1.104 1.134 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.448 1.516 + 1.555 1.560 1.596 1.626 1.690 1.721 1.818 1.846 + 2.205 2.239 2.287 2.375 2.396 2.498 2.501 2.533 + 2.593 2.631 2.673 2.677 2.806 2.812 2.840 2.870 + 2.888 2.940 2.954 2.974 3.006 3.012 3.046 3.055 + 3.091 3.108 3.149 3.198 3.229 3.250 3.306 3.310 + 3.322 3.343 3.364 3.399 3.425 3.436 3.478 3.481 + 3.504 3.543 3.554 3.582 3.632 3.639 3.653 3.691 + 3.737 3.750 3.799 3.857 3.870 3.878 3.897 3.938 + 3.942 3.962 3.984 4.014 4.063 4.079 4.090 4.118 + 4.153 4.171 4.202 4.259 4.283 4.307 4.339 4.346 + 4.424 4.447 4.456 4.615 4.705 4.713 4.801 4.816 + 4.831 4.897 4.926 4.950 4.970 5.030 5.053 5.082 + 5.139 5.227 5.271 5.308 5.347 5.367 5.380 5.420 + 5.513 5.568 5.664 5.735 5.745 5.800 5.820 5.860 + 6.040 6.064 6.131 6.719 11.548 12.731 13.582 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333842 0.000000 + 2 C -0.121935 0.000000 + 3 N -0.424612 0.000000 + 4 H 0.099019 0.000000 + 5 H 0.103745 0.000000 + 6 H 0.104341 0.000000 + 7 H 0.114206 0.000000 + 8 H 0.116730 0.000000 + 9 H 0.171289 0.000000 + 10 H 0.171058 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0160 Y -0.7196 Z 0.3141 + Tot 1.2840 + Quadrupole Moments (Debye-Ang) + XX -24.3826 XY 2.2053 YY -20.1482 + XZ -0.1318 YZ 0.0220 ZZ -19.1625 + Octopole Moments (Debye-Ang^2) + XXX 3.6832 XXY -3.4507 XYY -1.8376 + YYY -1.0873 XXZ -0.6226 XYZ 0.8279 + YYZ 0.6440 XZZ -2.2600 YZZ -0.2831 + ZZZ 2.2361 + Hexadecapole Moments (Debye-Ang^3) + XXXX -187.9388 XXXY 18.1057 XXYY -36.7054 + XYYY 12.8963 YYYY -52.0261 XXXZ 17.8197 + XXYZ 0.7998 XYYZ 5.1733 YYYZ 2.4360 + XXZZ -36.9174 XYZZ 2.8775 YYZZ -19.0123 + XZZZ 12.2758 YZZZ 4.4546 ZZZZ -52.1576 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007592 0.0007830 -0.0004885 0.0003811 0.0000381 -0.0000301 + 2 -0.0021672 0.0019797 -0.0011706 0.0012297 -0.0000640 0.0000166 + 3 -0.0027038 0.0020833 -0.0012126 0.0016922 0.0000313 -0.0000070 + 7 8 9 10 + 1 0.0000240 0.0000446 0.0000294 -0.0000225 + 2 0.0001117 -0.0000063 0.0000236 0.0000468 + 3 -0.0000165 0.0001011 0.0000198 0.0000121 + Max gradient component = 2.704E-03 + RMS gradient = 9.848E-04 + Gradient time: CPU 6.02 s wall 6.26 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2234689298 -0.3281051827 -0.1328452954 + 2 C -0.1011696356 0.4242919578 -0.3635769146 + 3 N -1.2243761574 0.0326119050 0.4856497262 + 4 H 1.0623090241 -1.1774794913 0.5308754917 + 5 H 1.9681920164 0.3053534381 0.3479123354 + 6 H 1.6574651528 -0.6961893185 -1.0609210895 + 7 H -0.4255559390 0.2922344120 -1.3954075449 + 8 H 0.0487998929 1.4962620224 -0.2348136378 + 9 H -1.4233899631 -0.9527611855 0.3612210949 + 10 H -0.9817464677 0.1521789754 1.4622635745 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147750977 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 10.000 20.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053893 0.071904 0.075617 0.080940 + 0.081614 0.115635 0.136751 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220084 0.284499 0.348078 0.348214 + 0.348530 0.348705 0.349689 0.367682 0.454111 0.454836 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01495998 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01505920 + Step Taken. Stepsize is 0.171963 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171952 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.272197 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2268894978 -0.3179994516 -0.1156001879 + 2 C -0.1091462574 0.4015571221 -0.3825988062 + 3 N -1.2217991195 0.0445715121 0.4953482502 + 4 H 1.0526052445 -1.2292881112 0.4563458398 + 5 H 1.9639386947 0.3063106095 0.3882966174 + 6 H 1.6696059721 -0.6581054750 -1.0502513267 + 7 H -0.3987470203 0.2777439866 -1.4257110364 + 8 H 0.0137955277 1.4743526560 -0.2334934505 + 9 H -1.4301153607 -0.9425052091 0.4040168848 + 10 H -0.9630303258 0.1917598934 1.4640049560 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6821851037 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540792 + N ( 3) 2.549665 1.461583 + H ( 4) 1.089929 2.170979 2.607135 + H ( 5) 1.089457 2.213828 3.198264 1.786959 + H ( 6) 1.088689 2.175455 3.353037 1.725333 1.756744 + H ( 7) 2.171174 1.089624 2.102915 2.814197 2.978880 2.301058 + H ( 8) 2.167492 1.090063 2.025384 2.977361 2.356693 2.820670 + H ( 9) 2.778432 2.042113 1.012945 2.499777 3.616544 3.435702 + H ( 10) 2.747864 2.045258 1.013371 2.664121 3.120484 3.738252 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738806 + H ( 9) 2.429122 2.886607 + H ( 10) 2.945550 2.341097 1.621203 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000032 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17811 function pairs ( 22312 Cartesian) + Smallest overlap matrix eigenvalue = 7.16E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0658656051 3.46E-02 + 2 -134.9314435888 1.34E-02 + 3 -135.0960494573 3.96E-03 + 4 -135.1175716127 2.86E-03 + 5 -135.1468015283 2.87E-04 + 6 -135.1471024384 5.80E-05 + 7 -135.1471170441 8.52E-06 + 8 -135.1471173868 3.12E-06 + 9 -135.1471174244 8.73E-07 + 10 -135.1471174283 1.13E-07 + 11 -135.1471174283 2.92E-08 + 12 -135.1471174281 6.77E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.96 s wall 26.11 s + SCF energy in the final basis set = -135.1471174281 + Total energy in the final basis set = -135.1471174281 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.482 -0.472 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.115 0.139 0.155 0.195 0.228 + 0.256 0.303 0.317 0.340 0.365 0.382 0.415 0.451 + 0.465 0.477 0.507 0.510 0.522 0.531 0.533 0.586 + 0.600 0.605 0.613 0.646 0.783 0.802 0.866 0.878 + 0.931 0.948 0.972 1.005 1.019 1.040 1.086 1.101 + 1.106 1.137 1.154 1.178 1.225 1.240 1.290 1.294 + 1.322 1.333 1.341 1.369 1.379 1.414 1.454 1.519 + 1.552 1.566 1.592 1.629 1.689 1.716 1.805 1.852 + 2.210 2.235 2.291 2.375 2.401 2.496 2.498 2.529 + 2.594 2.635 2.673 2.675 2.804 2.816 2.840 2.860 + 2.889 2.942 2.953 2.977 2.999 3.017 3.042 3.057 + 3.091 3.110 3.152 3.194 3.229 3.251 3.311 3.312 + 3.330 3.339 3.356 3.402 3.428 3.431 3.471 3.485 + 3.503 3.535 3.557 3.584 3.630 3.647 3.651 3.686 + 3.732 3.758 3.794 3.855 3.862 3.881 3.902 3.919 + 3.949 3.965 3.986 4.019 4.066 4.084 4.093 4.120 + 4.143 4.163 4.206 4.251 4.288 4.307 4.329 4.348 + 4.427 4.443 4.453 4.621 4.692 4.701 4.801 4.834 + 4.843 4.894 4.923 4.950 4.970 5.025 5.057 5.094 + 5.147 5.224 5.279 5.306 5.330 5.374 5.384 5.423 + 5.516 5.565 5.665 5.727 5.736 5.799 5.831 5.863 + 6.036 6.069 6.137 6.721 11.572 12.731 13.562 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.482 -0.472 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.115 0.139 0.155 0.195 0.228 + 0.256 0.303 0.317 0.340 0.365 0.382 0.415 0.451 + 0.465 0.477 0.507 0.510 0.522 0.531 0.533 0.586 + 0.600 0.605 0.613 0.646 0.783 0.802 0.866 0.878 + 0.931 0.948 0.972 1.005 1.019 1.040 1.086 1.101 + 1.106 1.137 1.154 1.178 1.225 1.240 1.290 1.294 + 1.322 1.333 1.341 1.369 1.379 1.414 1.454 1.519 + 1.552 1.566 1.592 1.629 1.689 1.716 1.805 1.852 + 2.210 2.235 2.291 2.375 2.401 2.496 2.498 2.529 + 2.594 2.635 2.673 2.675 2.804 2.816 2.840 2.860 + 2.889 2.942 2.953 2.977 2.999 3.017 3.042 3.057 + 3.091 3.110 3.152 3.194 3.229 3.251 3.311 3.312 + 3.330 3.339 3.356 3.402 3.428 3.431 3.471 3.485 + 3.503 3.535 3.557 3.584 3.630 3.647 3.651 3.686 + 3.732 3.758 3.794 3.855 3.862 3.881 3.902 3.919 + 3.949 3.965 3.986 4.019 4.066 4.084 4.093 4.120 + 4.143 4.163 4.206 4.251 4.288 4.307 4.329 4.348 + 4.427 4.443 4.453 4.621 4.692 4.701 4.801 4.834 + 4.843 4.894 4.923 4.950 4.970 5.025 5.057 5.094 + 5.147 5.224 5.279 5.306 5.330 5.374 5.384 5.423 + 5.516 5.565 5.665 5.727 5.736 5.799 5.831 5.863 + 6.036 6.069 6.137 6.721 11.572 12.731 13.562 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331400 0.000000 + 2 C -0.124331 0.000000 + 3 N -0.424980 0.000000 + 4 H 0.098271 0.000000 + 5 H 0.107394 0.000000 + 6 H 0.100021 0.000000 + 7 H 0.117408 0.000000 + 8 H 0.114675 0.000000 + 9 H 0.168767 0.000000 + 10 H 0.174175 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0185 Y -0.7203 Z 0.3075 + Tot 1.2848 + Quadrupole Moments (Debye-Ang) + XX -24.3960 XY 2.1880 YY -20.1254 + XZ -0.1408 YZ 0.0872 ZZ -19.1674 + Octopole Moments (Debye-Ang^2) + XXX 3.8188 XXY -3.3400 XYY -1.7820 + YYY -1.3644 XXZ -0.5007 XYZ 0.9014 + YYZ 0.7049 XZZ -2.3777 YZZ -0.0546 + ZZZ 1.9990 + Hexadecapole Moments (Debye-Ang^3) + XXXX -187.4905 XXXY 18.6856 XXYY -36.6292 + XYYY 12.7987 YYYY -51.1253 XXXZ 18.0094 + XXYZ 0.7024 XYYZ 5.1029 YYYZ 2.3621 + XXZZ -37.3078 XYZZ 3.1005 YYZZ -19.1080 + XZZZ 12.2290 YZZZ 4.4234 ZZZZ -52.7593 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0020602 -0.0037335 0.0022650 -0.0006752 0.0026293 -0.0029013 + 2 0.0041918 -0.0078897 0.0046613 -0.0016336 0.0016283 -0.0025572 + 3 0.0074807 -0.0085323 0.0040082 -0.0039117 -0.0023464 0.0014198 + 7 8 9 10 + 1 0.0039223 -0.0034199 0.0005953 -0.0007423 + 2 0.0026704 -0.0012616 0.0004840 -0.0002938 + 3 -0.0023126 0.0042211 -0.0007310 0.0007043 + Max gradient component = 8.532E-03 + RMS gradient = 3.565E-03 + Gradient time: CPU 6.00 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2268894978 -0.3179994516 -0.1156001879 + 2 C -0.1091462574 0.4015571221 -0.3825988062 + 3 N -1.2217991195 0.0445715121 0.4953482502 + 4 H 1.0526052445 -1.2292881112 0.4563458398 + 5 H 1.9639386947 0.3063106095 0.3882966174 + 6 H 1.6696059721 -0.6581054750 -1.0502513267 + 7 H -0.3987470203 0.2777439866 -1.4257110364 + 8 H 0.0137955277 1.4743526560 -0.2334934505 + 9 H -1.4301153607 -0.9425052091 0.4040168848 + 10 H -0.9630303258 0.1917598934 1.4640049560 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147117428 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 19.852 20.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.956454 0.045007 0.065618 0.071917 0.076249 0.080949 + 0.081632 0.115636 0.146706 0.160000 0.165721 0.220086 + 0.284671 0.348147 0.348265 0.348566 0.349209 0.352035 + 0.367752 0.454168 0.454931 1.048690 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00005238 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00078096 + Step Taken. Stepsize is 0.091238 + + Maximum Tolerance Cnvgd? + Gradient 0.008010 0.000300 NO + Displacement 0.066503 0.001200 NO + Energy change 0.000634 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079277 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2256876980 -0.3191975649 -0.1174009879 + 2 C -0.1087198524 0.4024970239 -0.3816957698 + 3 N -1.2223551636 0.0437765684 0.4949957700 + 4 H 1.0527984538 -1.2348241522 0.4493130170 + 5 H 1.9508922489 0.3031372915 0.4018412669 + 6 H 1.6839159796 -0.6450136174 -1.0517844633 + 7 H -0.4159478256 0.2714526388 -1.4178118434 + 8 H 0.0296444708 1.4765349042 -0.2468725554 + 9 H -1.4350704592 -0.9432306197 0.4086723555 + 10 H -0.9568486970 0.1932650601 1.4611009508 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6808260836 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.539915 + N ( 3) 2.549450 1.462003 + H ( 4) 1.090609 2.172676 2.610217 + H ( 5) 1.087582 2.205857 3.185191 1.781615 + H ( 6) 1.090505 2.181706 3.363536 1.731901 1.755931 + H ( 7) 2.175983 1.088622 2.088292 2.812871 2.985645 2.320197 + H ( 8) 2.161466 1.091274 2.042221 2.980434 2.342837 2.808107 + H ( 9) 2.783129 2.048138 1.013352 2.505229 3.608077 3.456869 + H ( 10) 2.741852 2.039363 1.013015 2.664927 3.096621 3.740447 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738354 + H ( 9) 2.418700 2.903514 + H ( 10) 2.930329 2.353109 1.621087 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000032 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17810 function pairs ( 22311 Cartesian) + Smallest overlap matrix eigenvalue = 7.23E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0654078234 3.46E-02 + 2 -134.9319710095 1.34E-02 + 3 -135.0966308866 3.96E-03 + 4 -135.1181780481 2.86E-03 + 5 -135.1473981187 2.87E-04 + 6 -135.1476990975 5.80E-05 + 7 -135.1477137190 8.52E-06 + 8 -135.1477140610 3.12E-06 + 9 -135.1477140986 8.72E-07 + 10 -135.1477141025 1.11E-07 + 11 -135.1477141025 2.81E-08 + 12 -135.1477141024 6.46E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.96 s wall 26.24 s + SCF energy in the final basis set = -135.1477141024 + Total energy in the final basis set = -135.1477141024 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.821 -0.696 -0.568 -0.502 + -0.482 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.115 0.139 0.155 0.194 0.228 + 0.256 0.302 0.320 0.338 0.365 0.381 0.415 0.451 + 0.465 0.477 0.508 0.510 0.521 0.532 0.534 0.587 + 0.600 0.605 0.613 0.646 0.783 0.799 0.865 0.881 + 0.928 0.944 0.973 1.006 1.019 1.040 1.087 1.100 + 1.105 1.139 1.157 1.180 1.226 1.242 1.288 1.294 + 1.319 1.333 1.338 1.369 1.379 1.412 1.455 1.517 + 1.554 1.566 1.592 1.629 1.689 1.719 1.806 1.852 + 2.210 2.237 2.293 2.374 2.399 2.495 2.496 2.529 + 2.594 2.633 2.673 2.678 2.806 2.816 2.841 2.860 + 2.887 2.944 2.951 2.979 3.000 3.018 3.040 3.052 + 3.093 3.111 3.152 3.195 3.228 3.252 3.310 3.318 + 3.326 3.340 3.359 3.399 3.428 3.432 3.470 3.484 + 3.502 3.537 3.562 3.583 3.632 3.647 3.653 3.688 + 3.734 3.756 3.795 3.856 3.861 3.881 3.902 3.926 + 3.946 3.967 3.987 4.021 4.065 4.083 4.093 4.124 + 4.139 4.160 4.205 4.251 4.290 4.306 4.330 4.347 + 4.427 4.443 4.456 4.620 4.694 4.706 4.801 4.832 + 4.838 4.895 4.930 4.943 4.964 5.029 5.061 5.091 + 5.145 5.223 5.282 5.300 5.328 5.375 5.385 5.421 + 5.516 5.563 5.666 5.734 5.737 5.797 5.829 5.863 + 6.037 6.067 6.133 6.722 11.585 12.723 13.548 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.821 -0.696 -0.568 -0.502 + -0.482 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.115 0.139 0.155 0.194 0.228 + 0.256 0.302 0.320 0.338 0.365 0.381 0.415 0.451 + 0.465 0.477 0.508 0.510 0.521 0.532 0.534 0.587 + 0.600 0.605 0.613 0.646 0.783 0.799 0.865 0.881 + 0.928 0.944 0.973 1.006 1.019 1.040 1.087 1.100 + 1.105 1.139 1.157 1.180 1.226 1.242 1.288 1.294 + 1.319 1.333 1.338 1.369 1.379 1.412 1.455 1.517 + 1.554 1.566 1.592 1.629 1.689 1.719 1.806 1.852 + 2.210 2.237 2.293 2.374 2.399 2.495 2.496 2.529 + 2.594 2.633 2.673 2.678 2.806 2.816 2.841 2.860 + 2.887 2.944 2.951 2.979 3.000 3.018 3.040 3.052 + 3.093 3.111 3.152 3.195 3.228 3.252 3.310 3.318 + 3.326 3.340 3.359 3.399 3.428 3.432 3.470 3.484 + 3.502 3.537 3.562 3.583 3.632 3.647 3.653 3.688 + 3.734 3.756 3.795 3.856 3.861 3.881 3.902 3.926 + 3.946 3.967 3.987 4.021 4.065 4.083 4.093 4.124 + 4.139 4.160 4.205 4.251 4.290 4.306 4.330 4.347 + 4.427 4.443 4.456 4.620 4.694 4.706 4.801 4.832 + 4.838 4.895 4.930 4.943 4.964 5.029 5.061 5.091 + 5.145 5.223 5.282 5.300 5.328 5.375 5.385 5.421 + 5.516 5.563 5.666 5.734 5.737 5.797 5.829 5.863 + 6.037 6.067 6.133 6.722 11.585 12.723 13.548 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330814 0.000000 + 2 C -0.123927 0.000000 + 3 N -0.424944 0.000000 + 4 H 0.098099 0.000000 + 5 H 0.107210 0.000000 + 6 H 0.099938 0.000000 + 7 H 0.117091 0.000000 + 8 H 0.114464 0.000000 + 9 H 0.170057 0.000000 + 10 H 0.172826 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0218 Y -0.7205 Z 0.3076 + Tot 1.2876 + Quadrupole Moments (Debye-Ang) + XX -24.3682 XY 2.2218 YY -20.1183 + XZ -0.1171 YZ 0.0650 ZZ -19.2024 + Octopole Moments (Debye-Ang^2) + XXX 3.7696 XXY -3.4143 XYY -1.7682 + YYY -1.3341 XXZ -0.5646 XYZ 0.9223 + YYZ 0.7081 XZZ -2.3162 YZZ -0.0578 + ZZZ 2.0188 + Hexadecapole Moments (Debye-Ang^3) + XXXX -187.4542 XXXY 18.6344 XXYY -36.6100 + XYYY 12.8583 YYYY -51.1200 XXXZ 17.9547 + XXYZ 0.6758 XYYZ 5.0975 YYYZ 2.3061 + XXZZ -37.2379 XYZZ 3.1162 YYZZ -19.1118 + XZZZ 12.3493 YZZZ 4.4638 ZZZZ -52.9255 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0018037 -0.0024459 0.0008712 -0.0004657 0.0014286 -0.0017512 + 2 0.0048800 -0.0056365 0.0019492 -0.0015579 0.0009428 -0.0027089 + 3 0.0074981 -0.0061170 0.0018520 -0.0028945 -0.0026746 0.0003899 + 7 8 9 10 + 1 0.0020933 -0.0013036 -0.0003135 0.0000831 + 2 0.0024621 -0.0003262 -0.0000085 0.0000040 + 3 -0.0009951 0.0030890 0.0000219 -0.0001697 + Max gradient component = 7.498E-03 + RMS gradient = 2.714E-03 + Gradient time: CPU 5.98 s wall 6.28 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2256876980 -0.3191975649 -0.1174009879 + 2 C -0.1087198524 0.4024970239 -0.3816957698 + 3 N -1.2223551636 0.0437765684 0.4949957700 + 4 H 1.0527984538 -1.2348241522 0.4493130170 + 5 H 1.9508922489 0.3031372915 0.4018412669 + 6 H 1.6839159796 -0.6450136174 -1.0517844633 + 7 H -0.4159478256 0.2714526388 -1.4178118434 + 8 H 0.0296444708 1.4765349042 -0.2468725554 + 9 H -1.4350704592 -0.9432306197 0.4086723555 + 10 H -0.9568486970 0.1932650601 1.4611009508 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147714102 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 20.000 20.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.938775 0.019674 0.045013 0.071898 0.075203 0.080957 + 0.081661 0.115636 0.143713 0.159780 0.160000 0.204886 + 0.220132 0.284205 0.348159 0.348259 0.348572 0.349315 + 0.363212 0.371247 0.454424 0.457581 1.074608 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00134861 + Step Taken. Stepsize is 0.252107 + + Maximum Tolerance Cnvgd? + Gradient 0.003967 0.000300 NO + Displacement 0.186966 0.001200 NO + Energy change -0.000597 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.197381 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2204260791 -0.3270880878 -0.1285099009 + 2 C -0.1067823712 0.4071907706 -0.3785026476 + 3 N -1.2188179557 0.0480959275 0.4997054166 + 4 H 1.0467997071 -1.2486762216 0.4295700535 + 5 H 1.9162785211 0.2830030485 0.4404360456 + 6 H 1.7162420105 -0.6064647389 -1.0603005016 + 7 H -0.4478382567 0.2482917964 -1.3995390225 + 8 H 0.0546047406 1.4830311089 -0.2841465258 + 9 H -1.4210252086 -0.9409698345 0.4153663399 + 10 H -0.9558904131 0.2019837638 1.4662784832 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7309779009 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537252 + N ( 3) 2.546631 1.461787 + H ( 4) 1.091295 2.173851 2.611429 + H ( 5) 1.086334 2.186060 3.144443 1.761293 + H ( 6) 1.091842 2.194485 3.387720 1.755079 1.755955 + H ( 7) 2.174783 1.088156 2.059519 2.796515 2.995957 2.351369 + H ( 8) 2.158679 1.091962 2.072455 2.992669 2.330433 2.780188 + H ( 9) 2.765848 2.043281 1.013041 2.486975 3.554762 3.483092 + H ( 10) 2.749476 2.041155 1.013448 2.681408 3.050946 3.765300 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738140 + H ( 9) 2.378091 2.922770 + H ( 10) 2.910871 2.392942 1.620836 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000032 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.42E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0679843071 3.47E-02 + 2 -134.9326757516 1.34E-02 + 3 -135.0973436780 3.96E-03 + 4 -135.1189976530 2.86E-03 + 5 -135.1482273726 2.88E-04 + 6 -135.1485294792 5.81E-05 + 7 -135.1485441277 8.52E-06 + 8 -135.1485444688 3.16E-06 + 9 -135.1485445074 8.66E-07 + 10 -135.1485445113 1.07E-07 + 11 -135.1485445113 2.60E-08 + 12 -135.1485445111 5.40E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 26.17 s + SCF energy in the final basis set = -135.1485445111 + Total energy in the final basis set = -135.1485445111 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.156 0.191 0.228 + 0.257 0.299 0.327 0.332 0.365 0.380 0.416 0.451 + 0.466 0.480 0.508 0.511 0.522 0.532 0.534 0.587 + 0.601 0.605 0.613 0.648 0.780 0.792 0.861 0.887 + 0.922 0.936 0.978 1.006 1.018 1.038 1.090 1.098 + 1.105 1.142 1.162 1.195 1.229 1.245 1.282 1.291 + 1.311 1.335 1.337 1.372 1.380 1.410 1.457 1.510 + 1.558 1.566 1.595 1.627 1.688 1.726 1.816 1.851 + 2.209 2.241 2.296 2.372 2.395 2.485 2.497 2.533 + 2.595 2.633 2.672 2.682 2.806 2.824 2.845 2.857 + 2.884 2.943 2.945 2.981 3.005 3.019 3.037 3.043 + 3.094 3.112 3.152 3.196 3.228 3.253 3.306 3.311 + 3.329 3.347 3.363 3.396 3.427 3.436 3.466 3.483 + 3.501 3.542 3.572 3.575 3.641 3.644 3.659 3.697 + 3.735 3.754 3.799 3.853 3.861 3.882 3.901 3.937 + 3.943 3.969 3.992 4.027 4.062 4.082 4.095 4.127 + 4.135 4.158 4.204 4.250 4.290 4.302 4.330 4.345 + 4.420 4.445 4.464 4.628 4.703 4.717 4.801 4.820 + 4.834 4.902 4.928 4.936 4.953 5.041 5.072 5.089 + 5.142 5.221 5.279 5.297 5.334 5.376 5.385 5.415 + 5.512 5.558 5.667 5.742 5.744 5.799 5.823 5.862 + 6.041 6.067 6.129 6.723 11.640 12.718 13.510 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.156 0.191 0.228 + 0.257 0.299 0.327 0.332 0.365 0.380 0.416 0.451 + 0.466 0.480 0.508 0.511 0.522 0.532 0.534 0.587 + 0.601 0.605 0.613 0.648 0.780 0.792 0.861 0.887 + 0.922 0.936 0.978 1.006 1.018 1.038 1.090 1.098 + 1.105 1.142 1.162 1.195 1.229 1.245 1.282 1.291 + 1.311 1.335 1.337 1.372 1.380 1.410 1.457 1.510 + 1.558 1.566 1.595 1.627 1.688 1.726 1.816 1.851 + 2.209 2.241 2.296 2.372 2.395 2.485 2.497 2.533 + 2.595 2.633 2.672 2.682 2.806 2.824 2.845 2.857 + 2.884 2.943 2.945 2.981 3.005 3.019 3.037 3.043 + 3.094 3.112 3.152 3.196 3.228 3.253 3.306 3.311 + 3.329 3.347 3.363 3.396 3.427 3.436 3.466 3.483 + 3.501 3.542 3.572 3.575 3.641 3.644 3.659 3.697 + 3.735 3.754 3.799 3.853 3.861 3.882 3.901 3.937 + 3.943 3.969 3.992 4.027 4.062 4.082 4.095 4.127 + 4.135 4.158 4.204 4.250 4.290 4.302 4.330 4.345 + 4.420 4.445 4.464 4.628 4.703 4.717 4.801 4.820 + 4.834 4.902 4.928 4.936 4.953 5.041 5.072 5.089 + 5.142 5.221 5.279 5.297 5.334 5.376 5.385 5.415 + 5.512 5.558 5.667 5.742 5.744 5.799 5.823 5.862 + 6.041 6.067 6.129 6.723 11.640 12.718 13.510 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328464 0.000000 + 2 C -0.123203 0.000000 + 3 N -0.424821 0.000000 + 4 H 0.097397 0.000000 + 5 H 0.105236 0.000000 + 6 H 0.100603 0.000000 + 7 H 0.115269 0.000000 + 8 H 0.114967 0.000000 + 9 H 0.171828 0.000000 + 10 H 0.171187 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0312 Y -0.7109 Z 0.3188 + Tot 1.2925 + Quadrupole Moments (Debye-Ang) + XX -24.3661 XY 2.2258 YY -20.1228 + XZ -0.1161 YZ 0.0291 ZZ -19.2154 + Octopole Moments (Debye-Ang^2) + XXX 3.7305 XXY -3.4768 XYY -1.7818 + YYY -1.2464 XXZ -0.6922 XYZ 0.8927 + YYZ 0.7228 XZZ -2.1997 YZZ -0.0580 + ZZZ 2.1831 + Hexadecapole Moments (Debye-Ang^3) + XXXX -186.8411 XXXY 18.4323 XXYY -36.6282 + XYYY 13.1796 YYYY -51.2367 XXXZ 17.9636 + XXYZ 0.6489 XYYZ 5.1977 YYYZ 2.0552 + XXZZ -36.8050 XYZZ 3.2105 YYZZ -19.2050 + XZZZ 12.5828 YZZZ 4.5161 ZZZZ -53.4236 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000983 0.0002442 -0.0010430 0.0001570 -0.0006993 0.0003724 + 2 0.0020163 -0.0004264 -0.0019149 -0.0001074 -0.0000518 -0.0016707 + 3 0.0025140 0.0003026 -0.0017890 0.0005884 -0.0021654 -0.0008208 + 7 8 9 10 + 1 -0.0005913 0.0012833 -0.0002662 0.0004447 + 2 0.0012883 0.0006646 0.0000034 0.0001985 + 3 0.0008297 0.0006668 0.0001869 -0.0003132 + Max gradient component = 2.514E-03 + RMS gradient = 1.057E-03 + Gradient time: CPU 6.03 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2204260791 -0.3270880878 -0.1285099009 + 2 C -0.1067823712 0.4071907706 -0.3785026476 + 3 N -1.2188179557 0.0480959275 0.4997054166 + 4 H 1.0467997071 -1.2486762216 0.4295700535 + 5 H 1.9162785211 0.2830030485 0.4404360456 + 6 H 1.7162420105 -0.6064647389 -1.0603005016 + 7 H -0.4478382567 0.2482917964 -1.3995390225 + 8 H 0.0546047406 1.4830311089 -0.2841465258 + 9 H -1.4210252086 -0.9409698345 0.4153663399 + 10 H -0.9558904131 0.2019837638 1.4662784832 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148544511 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 19.999 20.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.914607 0.014389 0.045021 0.071916 0.075071 0.080959 + 0.081722 0.115646 0.148616 0.159979 0.160000 0.161627 + 0.211317 0.220282 0.284410 0.348159 0.348258 0.348595 + 0.349326 0.366967 0.377084 0.454427 0.457600 1.114532 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000346 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00024635 + Step Taken. Stepsize is 0.111058 + + Maximum Tolerance Cnvgd? + Gradient 0.003050 0.000300 NO + Displacement 0.079481 0.001200 NO + Energy change -0.000830 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.088057 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2185176719 -0.3309967615 -0.1352459416 + 2 C -0.1057565971 0.4101978256 -0.3779965970 + 3 N -1.2157166941 0.0507531297 0.5031350342 + 4 H 1.0409037545 -1.2537091380 0.4191768081 + 5 H 1.9055989130 0.2673914825 0.4602036999 + 6 H 1.7267113753 -0.5863914339 -1.0654557154 + 7 H -0.4512941656 0.2357694154 -1.3960232294 + 8 H 0.0539153807 1.4864701024 -0.2994405834 + 9 H -1.4120278562 -0.9398122967 0.4217436830 + 10 H -0.9568549292 0.2087252073 1.4702605820 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7404435985 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.536880 + N ( 3) 2.545341 1.462055 + H ( 4) 1.091022 2.172303 2.607874 + H ( 5) 1.088444 2.183695 3.129119 1.750179 + H ( 6) 1.090311 2.196299 3.394748 1.766290 1.757436 + H ( 7) 2.167730 1.089128 2.055572 2.782113 3.000254 2.351368 + H ( 8) 2.164820 1.090884 2.077830 2.999857 2.343490 2.771603 + H ( 9) 2.756930 2.041680 1.013105 2.472936 3.530647 3.491182 + H ( 10) 2.757027 2.044753 1.013556 2.689708 3.036000 3.776718 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738385 + H ( 9) 2.368391 2.925054 + H ( 10) 2.910654 2.405438 1.620404 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.49E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0678173613 3.47E-02 + 2 -134.9327081598 1.34E-02 + 3 -135.0974509149 3.97E-03 + 4 -135.1191312408 2.86E-03 + 5 -135.1483829273 2.89E-04 + 6 -135.1486866790 5.81E-05 + 7 -135.1487013249 8.52E-06 + 8 -135.1487016664 3.17E-06 + 9 -135.1487017053 8.66E-07 + 10 -135.1487017092 1.08E-07 + 11 -135.1487017093 2.60E-08 + 12 -135.1487017091 5.30E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 26.75 s + SCF energy in the final basis set = -135.1487017091 + Total energy in the final basis set = -135.1487017091 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.479 -0.474 -0.421 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.156 0.190 0.227 + 0.257 0.298 0.329 0.330 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.521 0.532 0.534 0.587 + 0.600 0.606 0.614 0.650 0.779 0.789 0.860 0.888 + 0.919 0.933 0.981 1.006 1.017 1.037 1.092 1.098 + 1.105 1.142 1.163 1.203 1.229 1.245 1.278 1.290 + 1.308 1.335 1.338 1.374 1.379 1.411 1.456 1.507 + 1.559 1.566 1.596 1.625 1.688 1.730 1.821 1.850 + 2.207 2.244 2.298 2.371 2.394 2.479 2.497 2.536 + 2.596 2.636 2.671 2.681 2.804 2.829 2.847 2.854 + 2.882 2.939 2.945 2.980 3.009 3.018 3.038 3.042 + 3.093 3.113 3.152 3.196 3.229 3.252 3.302 3.307 + 3.331 3.348 3.362 3.396 3.426 3.437 3.467 3.483 + 3.501 3.544 3.568 3.575 3.638 3.649 3.661 3.703 + 3.733 3.756 3.799 3.849 3.861 3.882 3.899 3.934 + 3.947 3.970 3.996 4.029 4.060 4.079 4.099 4.126 + 4.137 4.158 4.203 4.248 4.288 4.301 4.330 4.345 + 4.415 4.446 4.465 4.635 4.705 4.721 4.795 4.818 + 4.834 4.905 4.929 4.933 4.948 5.044 5.072 5.092 + 5.139 5.218 5.275 5.298 5.341 5.376 5.383 5.413 + 5.510 5.556 5.666 5.741 5.748 5.803 5.817 5.862 + 6.040 6.067 6.127 6.724 11.666 12.717 13.486 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.479 -0.474 -0.421 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.156 0.190 0.227 + 0.257 0.298 0.329 0.330 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.521 0.532 0.534 0.587 + 0.600 0.606 0.614 0.650 0.779 0.789 0.860 0.888 + 0.919 0.933 0.981 1.006 1.017 1.037 1.092 1.098 + 1.105 1.142 1.163 1.203 1.229 1.245 1.278 1.290 + 1.308 1.335 1.338 1.374 1.379 1.411 1.456 1.507 + 1.559 1.566 1.596 1.625 1.688 1.730 1.821 1.850 + 2.207 2.244 2.298 2.371 2.394 2.479 2.497 2.536 + 2.596 2.636 2.671 2.681 2.804 2.829 2.847 2.854 + 2.882 2.939 2.945 2.980 3.009 3.018 3.038 3.042 + 3.093 3.113 3.152 3.196 3.229 3.252 3.302 3.307 + 3.331 3.348 3.362 3.396 3.426 3.437 3.467 3.483 + 3.501 3.544 3.568 3.575 3.638 3.649 3.661 3.703 + 3.733 3.756 3.799 3.849 3.861 3.882 3.899 3.934 + 3.947 3.970 3.996 4.029 4.060 4.079 4.099 4.126 + 4.137 4.158 4.203 4.248 4.288 4.301 4.330 4.345 + 4.415 4.446 4.465 4.635 4.705 4.721 4.795 4.818 + 4.834 4.905 4.929 4.933 4.948 5.044 5.072 5.092 + 5.139 5.218 5.275 5.298 5.341 5.376 5.383 5.413 + 5.510 5.556 5.666 5.741 5.748 5.803 5.817 5.862 + 6.040 6.067 6.127 6.724 11.666 12.717 13.486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327784 0.000000 + 2 C -0.122993 0.000000 + 3 N -0.425206 0.000000 + 4 H 0.097319 0.000000 + 5 H 0.103778 0.000000 + 6 H 0.101424 0.000000 + 7 H 0.113954 0.000000 + 8 H 0.116233 0.000000 + 9 H 0.172174 0.000000 + 10 H 0.171100 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0323 Y -0.7027 Z 0.3259 + Tot 1.2906 + Quadrupole Moments (Debye-Ang) + XX -24.3820 XY 2.2041 YY -20.1304 + XZ -0.1378 YZ 0.0128 ZZ -19.1923 + Octopole Moments (Debye-Ang^2) + XXX 3.6962 XXY -3.4887 XYY -1.8404 + YYY -1.1955 XXZ -0.7056 XYZ 0.8630 + YYZ 0.7459 XZZ -2.1469 YZZ -0.0575 + ZZZ 2.2685 + Hexadecapole Moments (Debye-Ang^3) + XXXX -186.4357 XXXY 18.3618 XXYY -36.6677 + XYYY 13.3257 YYYY -51.2777 XXXZ 18.0137 + XXYZ 0.6197 XYYZ 5.2593 YYYZ 1.9293 + XXZZ -36.6005 XYZZ 3.2723 YYZZ -19.2724 + XZZZ 12.6685 YZZZ 4.5394 ZZZZ -53.7143 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007735 0.0012373 -0.0011971 0.0004273 -0.0004973 0.0004112 + 2 -0.0013038 0.0025590 -0.0024330 0.0010990 -0.0000974 -0.0006106 + 3 -0.0020164 0.0026242 -0.0021623 0.0023718 -0.0008972 -0.0004400 + 7 8 9 10 + 1 -0.0005815 0.0009699 -0.0001658 0.0001693 + 2 0.0005057 0.0003682 -0.0001226 0.0000356 + 3 0.0005882 -0.0000671 0.0001794 -0.0001806 + Max gradient component = 2.624E-03 + RMS gradient = 1.216E-03 + Gradient time: CPU 5.87 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2185176719 -0.3309967615 -0.1352459416 + 2 C -0.1057565971 0.4101978256 -0.3779965970 + 3 N -1.2157166941 0.0507531297 0.5031350342 + 4 H 1.0409037545 -1.2537091380 0.4191768081 + 5 H 1.9055989130 0.2673914825 0.4602036999 + 6 H 1.7267113753 -0.5863914339 -1.0654557154 + 7 H -0.4512941656 0.2357694154 -1.3960232294 + 8 H 0.0539153807 1.4864701024 -0.2994405834 + 9 H -1.4120278562 -0.9398122967 0.4217436830 + 10 H -0.9568549292 0.2087252073 1.4702605820 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148701709 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 20.000 20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013014 0.045011 0.071886 0.074750 0.080947 0.081487 + 0.115664 0.140333 0.158443 0.159985 0.160000 0.160332 + 0.195202 0.220448 0.284323 0.348141 0.348184 0.348548 + 0.349195 0.354760 0.369201 0.454432 0.457203 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00005197 + Step Taken. Stepsize is 0.040529 + + Maximum Tolerance Cnvgd? + Gradient 0.001465 0.000300 NO + Displacement 0.025688 0.001200 NO + Energy change -0.000157 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.037084 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2182176581 -0.3325421673 -0.1383016227 + 2 C -0.1054185839 0.4110240865 -0.3777825372 + 3 N -1.2141578701 0.0522379540 0.5046038309 + 4 H 1.0376720316 -1.2549656196 0.4151631237 + 5 H 1.9037650765 0.2594577617 0.4680165707 + 6 H 1.7290789784 -0.5783216810 -1.0682311315 + 7 H -0.4484660484 0.2299217941 -1.3962875939 + 8 H 0.0484378225 1.4875985497 -0.3031692653 + 9 H -1.4079543809 -0.9388064596 0.4244654048 + 10 H -0.9571778307 0.2127933144 1.4718809611 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7486288701 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.536963 + N ( 3) 2.545159 1.461724 + H ( 4) 1.090773 2.170470 2.605287 + H ( 5) 1.089982 2.185216 3.125016 1.745391 + H ( 6) 1.089108 2.195656 3.396183 1.770974 1.758535 + H ( 7) 2.162575 1.089877 2.056999 2.773959 3.001582 2.345758 + H ( 8) 2.169903 1.090069 2.075308 3.002706 2.354845 2.770903 + H ( 9) 2.753369 2.040158 1.012990 2.465995 3.522104 3.492717 + H ( 10) 2.760874 2.045982 1.013628 2.692656 3.032312 3.780742 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738842 + H ( 9) 2.366788 2.921981 + H ( 10) 2.912983 2.405659 1.620636 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0682434827 3.47E-02 + 2 -134.9327280816 1.34E-02 + 3 -135.0974755375 3.97E-03 + 4 -135.1191607392 2.86E-03 + 5 -135.1484114618 2.89E-04 + 6 -135.1487154851 5.80E-05 + 7 -135.1487301085 8.52E-06 + 8 -135.1487304500 3.17E-06 + 9 -135.1487304891 8.66E-07 + 10 -135.1487304930 1.08E-07 + 11 -135.1487304930 2.62E-08 + 12 -135.1487304929 5.42E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.02 s wall 25.94 s + SCF energy in the final basis set = -135.1487304929 + Total energy in the final basis set = -135.1487304929 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.258 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.614 0.650 0.779 0.788 0.860 0.888 + 0.918 0.932 0.982 1.006 1.016 1.037 1.093 1.098 + 1.105 1.142 1.163 1.206 1.229 1.245 1.277 1.289 + 1.308 1.335 1.339 1.374 1.379 1.412 1.456 1.506 + 1.559 1.566 1.597 1.625 1.688 1.731 1.822 1.850 + 2.206 2.245 2.299 2.371 2.394 2.476 2.498 2.537 + 2.596 2.638 2.670 2.680 2.803 2.831 2.848 2.853 + 2.881 2.938 2.945 2.979 3.011 3.017 3.040 3.043 + 3.092 3.114 3.151 3.196 3.230 3.251 3.300 3.308 + 3.330 3.348 3.361 3.396 3.426 3.437 3.468 3.483 + 3.502 3.544 3.565 3.575 3.638 3.651 3.661 3.705 + 3.731 3.758 3.798 3.847 3.862 3.882 3.898 3.933 + 3.947 3.970 3.999 4.030 4.059 4.079 4.102 4.127 + 4.138 4.158 4.203 4.247 4.287 4.300 4.330 4.345 + 4.413 4.446 4.466 4.640 4.706 4.722 4.791 4.819 + 4.834 4.905 4.930 4.933 4.945 5.045 5.071 5.094 + 5.138 5.215 5.273 5.299 5.345 5.377 5.383 5.412 + 5.509 5.555 5.666 5.739 5.751 5.805 5.814 5.863 + 6.040 6.067 6.128 6.725 11.676 12.722 13.478 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.258 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.614 0.650 0.779 0.788 0.860 0.888 + 0.918 0.932 0.982 1.006 1.016 1.037 1.093 1.098 + 1.105 1.142 1.163 1.206 1.229 1.245 1.277 1.289 + 1.308 1.335 1.339 1.374 1.379 1.412 1.456 1.506 + 1.559 1.566 1.597 1.625 1.688 1.731 1.822 1.850 + 2.206 2.245 2.299 2.371 2.394 2.476 2.498 2.537 + 2.596 2.638 2.670 2.680 2.803 2.831 2.848 2.853 + 2.881 2.938 2.945 2.979 3.011 3.017 3.040 3.043 + 3.092 3.114 3.151 3.196 3.230 3.251 3.300 3.308 + 3.330 3.348 3.361 3.396 3.426 3.437 3.468 3.483 + 3.502 3.544 3.565 3.575 3.638 3.651 3.661 3.705 + 3.731 3.758 3.798 3.847 3.862 3.882 3.898 3.933 + 3.947 3.970 3.999 4.030 4.059 4.079 4.102 4.127 + 4.138 4.158 4.203 4.247 4.287 4.300 4.330 4.345 + 4.413 4.446 4.466 4.640 4.706 4.722 4.791 4.819 + 4.834 4.905 4.930 4.933 4.945 5.045 5.071 5.094 + 5.138 5.215 5.273 5.299 5.345 5.377 5.383 5.412 + 5.509 5.555 5.666 5.739 5.751 5.805 5.814 5.863 + 6.040 6.067 6.128 6.725 11.676 12.722 13.478 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327557 0.000000 + 2 C -0.123069 0.000000 + 3 N -0.425320 0.000000 + 4 H 0.097283 0.000000 + 5 H 0.103110 0.000000 + 6 H 0.101869 0.000000 + 7 H 0.113266 0.000000 + 8 H 0.117005 0.000000 + 9 H 0.172095 0.000000 + 10 H 0.171317 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0309 Y -0.6989 Z 0.3298 + Tot 1.2884 + Quadrupole Moments (Debye-Ang) + XX -24.3927 XY 2.1867 YY -20.1382 + XZ -0.1513 YZ 0.0124 ZZ -19.1748 + Octopole Moments (Debye-Ang^2) + XXX 3.6730 XXY -3.4859 XYY -1.8825 + YYY -1.1680 XXZ -0.6983 XYZ 0.8451 + YYZ 0.7619 XZZ -2.1234 YZZ -0.0558 + ZZZ 2.2992 + Hexadecapole Moments (Debye-Ang^3) + XXXX -186.2554 XXXY 18.3597 XXYY -36.6978 + XYYY 13.3886 YYYY -51.2785 XXXZ 18.0446 + XXYZ 0.6038 XYYZ 5.2883 YYYZ 1.8707 + XXZZ -36.5246 XYZZ 3.3009 YYZZ -19.3007 + XZZZ 12.6896 YZZZ 4.5385 ZZZZ -53.8240 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010472 0.0014028 -0.0010058 0.0004694 -0.0000775 0.0001489 + 2 -0.0030510 0.0034697 -0.0021470 0.0017400 -0.0000497 -0.0000476 + 3 -0.0044780 0.0034755 -0.0020193 0.0031200 -0.0000732 -0.0000637 + 7 8 9 10 + 1 -0.0001370 0.0002178 0.0000015 0.0000271 + 2 0.0000889 0.0000230 -0.0000249 -0.0000013 + 3 0.0001293 -0.0000505 0.0000112 -0.0000512 + Max gradient component = 4.478E-03 + RMS gradient = 1.626E-03 + Gradient time: CPU 5.93 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2182176581 -0.3325421673 -0.1383016227 + 2 C -0.1054185839 0.4110240865 -0.3777825372 + 3 N -1.2141578701 0.0522379540 0.5046038309 + 4 H 1.0376720316 -1.2549656196 0.4151631237 + 5 H 1.9037650765 0.2594577617 0.4680165707 + 6 H 1.7290789784 -0.5783216810 -1.0682311315 + 7 H -0.4484660484 0.2299217941 -1.3962875939 + 8 H 0.0484378225 1.4875985497 -0.3031692653 + 9 H -1.4079543809 -0.9388064596 0.4244654048 + 10 H -0.9571778307 0.2127933144 1.4718809611 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148730493 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 20.000 20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014118 0.044882 0.071496 0.074398 0.080632 0.081044 + 0.115611 0.126277 0.156714 0.159985 0.160112 0.160424 + 0.188071 0.220440 0.284297 0.346567 0.348172 0.348597 + 0.349402 0.349786 0.368589 0.454432 0.456727 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000181 + Step Taken. Stepsize is 0.004147 + + Maximum Tolerance Cnvgd? + Gradient 0.000284 0.000300 YES + Displacement 0.002121 0.001200 NO + Energy change -0.000029 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004857 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2184552251 -0.3324723911 -0.1384715771 + 2 C -0.1053492516 0.4109354716 -0.3778371763 + 3 N -1.2138754774 0.0522657348 0.5047562148 + 4 H 1.0372488763 -1.2546175232 0.4152093678 + 5 H 1.9045149984 0.2589579008 0.4681481301 + 6 H 1.7284913937 -0.5781885144 -1.0686044292 + 7 H -0.4470738212 0.2295402291 -1.3968685717 + 8 H 0.0470498522 1.4876376255 -0.3027138251 + 9 H -1.4081739767 -0.9386527545 0.4246192786 + 10 H -0.9572909656 0.2129917542 1.4721203285 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7486177335 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537013 + N ( 3) 2.545191 1.461658 + H ( 4) 1.090757 2.169912 2.604520 + H ( 5) 1.090163 2.185942 3.125447 1.745240 + H ( 6) 1.088880 2.195108 3.395653 1.771179 1.758808 + H ( 7) 2.161807 1.090002 2.058054 2.773006 3.001520 2.343772 + H ( 8) 2.170706 1.090026 2.074182 3.002644 2.356705 2.771547 + H ( 9) 2.753853 2.040264 1.012963 2.465769 3.522794 3.492610 + H ( 10) 2.761414 2.046296 1.013638 2.692420 3.033151 3.780830 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739006 + H ( 9) 2.367743 2.921228 + H ( 10) 2.914051 2.404882 1.620753 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0682406295 3.47E-02 + 2 -134.9327397639 1.34E-02 + 3 -135.0974786519 3.97E-03 + 4 -135.1191597371 2.86E-03 + 5 -135.1484125619 2.89E-04 + 6 -135.1487165198 5.80E-05 + 7 -135.1487311384 8.52E-06 + 8 -135.1487314799 3.18E-06 + 9 -135.1487315191 8.66E-07 + 10 -135.1487315230 1.08E-07 + 11 -135.1487315230 2.62E-08 + 12 -135.1487315228 5.43E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.12 s wall 25.81 s + SCF energy in the final basis set = -135.1487315228 + Total energy in the final basis set = -135.1487315228 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.156 0.189 0.227 + 0.258 0.298 0.329 0.330 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.615 0.650 0.780 0.788 0.860 0.888 + 0.917 0.933 0.982 1.006 1.016 1.037 1.093 1.098 + 1.105 1.142 1.162 1.206 1.230 1.245 1.277 1.289 + 1.308 1.335 1.338 1.374 1.379 1.412 1.456 1.506 + 1.559 1.566 1.597 1.625 1.688 1.731 1.822 1.850 + 2.206 2.245 2.298 2.371 2.394 2.476 2.498 2.537 + 2.596 2.638 2.670 2.680 2.803 2.831 2.848 2.853 + 2.881 2.938 2.945 2.979 3.011 3.017 3.040 3.043 + 3.092 3.114 3.151 3.196 3.231 3.251 3.300 3.308 + 3.330 3.348 3.361 3.396 3.426 3.437 3.468 3.483 + 3.502 3.543 3.565 3.575 3.638 3.651 3.661 3.705 + 3.731 3.759 3.798 3.847 3.863 3.882 3.898 3.933 + 3.947 3.970 3.998 4.030 4.059 4.079 4.102 4.127 + 4.138 4.158 4.203 4.247 4.287 4.300 4.330 4.346 + 4.413 4.446 4.466 4.640 4.706 4.722 4.791 4.820 + 4.834 4.905 4.930 4.934 4.945 5.045 5.071 5.095 + 5.138 5.215 5.273 5.299 5.345 5.377 5.383 5.411 + 5.509 5.555 5.666 5.738 5.751 5.805 5.814 5.863 + 6.040 6.067 6.128 6.724 11.675 12.723 13.479 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.156 0.189 0.227 + 0.258 0.298 0.329 0.330 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.615 0.650 0.780 0.788 0.860 0.888 + 0.917 0.933 0.982 1.006 1.016 1.037 1.093 1.098 + 1.105 1.142 1.162 1.206 1.230 1.245 1.277 1.289 + 1.308 1.335 1.338 1.374 1.379 1.412 1.456 1.506 + 1.559 1.566 1.597 1.625 1.688 1.731 1.822 1.850 + 2.206 2.245 2.298 2.371 2.394 2.476 2.498 2.537 + 2.596 2.638 2.670 2.680 2.803 2.831 2.848 2.853 + 2.881 2.938 2.945 2.979 3.011 3.017 3.040 3.043 + 3.092 3.114 3.151 3.196 3.231 3.251 3.300 3.308 + 3.330 3.348 3.361 3.396 3.426 3.437 3.468 3.483 + 3.502 3.543 3.565 3.575 3.638 3.651 3.661 3.705 + 3.731 3.759 3.798 3.847 3.863 3.882 3.898 3.933 + 3.947 3.970 3.998 4.030 4.059 4.079 4.102 4.127 + 4.138 4.158 4.203 4.247 4.287 4.300 4.330 4.346 + 4.413 4.446 4.466 4.640 4.706 4.722 4.791 4.820 + 4.834 4.905 4.930 4.934 4.945 5.045 5.071 5.095 + 5.138 5.215 5.273 5.299 5.345 5.377 5.383 5.411 + 5.509 5.555 5.666 5.738 5.751 5.805 5.814 5.863 + 6.040 6.067 6.128 6.724 11.675 12.723 13.479 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327499 0.000000 + 2 C -0.123054 0.000000 + 3 N -0.425408 0.000000 + 4 H 0.097245 0.000000 + 5 H 0.103085 0.000000 + 6 H 0.101892 0.000000 + 7 H 0.113208 0.000000 + 8 H 0.117062 0.000000 + 9 H 0.172054 0.000000 + 10 H 0.171415 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0293 Y -0.6987 Z 0.3300 + Tot 1.2871 + Quadrupole Moments (Debye-Ang) + XX -24.3921 XY 2.1854 YY -20.1404 + XZ -0.1535 YZ 0.0139 ZZ -19.1707 + Octopole Moments (Debye-Ang^2) + XXX 3.6565 XXY -3.4847 XYY -1.8909 + YYY -1.1648 XXZ -0.6917 XYZ 0.8444 + YYZ 0.7633 XZZ -2.1247 YZZ -0.0561 + ZZZ 2.2993 + Hexadecapole Moments (Debye-Ang^3) + XXXX -186.2356 XXXY 18.3654 XXYY -36.7009 + XYYY 13.3868 YYYY -51.2734 XXXZ 18.0515 + XXYZ 0.6027 XYYZ 5.2905 YYYZ 1.8700 + XXZZ -36.5237 XYZZ 3.3007 YYZZ -19.3031 + XZZZ 12.6864 YZZZ 4.5381 ZZZZ -53.8261 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009848 0.0013473 -0.0008963 0.0004293 0.0000080 0.0000381 + 2 -0.0031678 0.0033904 -0.0020292 0.0017869 -0.0000384 0.0000133 + 3 -0.0047049 0.0034073 -0.0019075 0.0031549 0.0000286 0.0000064 + 7 8 9 10 + 1 0.0000114 0.0000600 0.0000034 -0.0000165 + 2 0.0000569 0.0000012 -0.0000035 -0.0000097 + 3 -0.0000029 0.0000279 -0.0000072 -0.0000026 + Max gradient component = 4.705E-03 + RMS gradient = 1.633E-03 + Gradient time: CPU 5.92 s wall 6.28 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2184552251 -0.3324723911 -0.1384715771 + 2 C -0.1053492516 0.4109354716 -0.3778371763 + 3 N -1.2138754774 0.0522657348 0.5047562148 + 4 H 1.0372488763 -1.2546175232 0.4152093678 + 5 H 1.9045149984 0.2589579008 0.4681481301 + 6 H 1.7284913937 -0.5781885144 -1.0686044292 + 7 H -0.4470738212 0.2295402291 -1.3968685717 + 8 H 0.0470498522 1.4876376255 -0.3027138251 + 9 H -1.4081739767 -0.9386527545 0.4246192786 + 10 H -0.9572909656 0.2129917542 1.4721203285 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148731523 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 20.000 20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013807 0.041359 0.067470 0.074838 0.078709 0.080979 + 0.115794 0.129335 0.155785 0.159967 0.160036 0.160894 + 0.188468 0.220453 0.284411 0.346522 0.348163 0.348607 + 0.348910 0.351549 0.369310 0.454648 0.456686 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001923 + + Maximum Tolerance Cnvgd? + Gradient 0.000050 0.000300 YES + Displacement 0.001025 0.001200 YES + Energy change -0.000001 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537013 + N ( 3) 2.545191 1.461658 + H ( 4) 1.090757 2.169912 2.604520 + H ( 5) 1.090163 2.185942 3.125447 1.745240 + H ( 6) 1.088880 2.195108 3.395653 1.771179 1.758808 + H ( 7) 2.161807 1.090002 2.058054 2.773006 3.001520 2.343772 + H ( 8) 2.170706 1.090026 2.074182 3.002644 2.356705 2.771547 + H ( 9) 2.753853 2.040264 1.012963 2.465769 3.522794 3.492610 + H ( 10) 2.761414 2.046296 1.013638 2.692420 3.033151 3.780830 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739006 + H ( 9) 2.367743 2.921228 + H ( 10) 2.914051 2.404882 1.620753 + + Final energy is -135.148731522848 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2184552251 -0.3324723911 -0.1384715771 + 2 C -0.1053492516 0.4109354716 -0.3778371763 + 3 N -1.2138754774 0.0522657348 0.5047562148 + 4 H 1.0372488763 -1.2546175232 0.4152093678 + 5 H 1.9045149984 0.2589579008 0.4681481301 + 6 H 1.7284913937 -0.5781885144 -1.0686044292 + 7 H -0.4470738212 0.2295402291 -1.3968685717 + 8 H 0.0470498522 1.4876376255 -0.3027138251 + 9 H -1.4081739767 -0.9386527545 0.4246192786 + 10 H -0.9572909656 0.2129917542 1.4721203285 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090002 +H 1 1.090026 2 105.821837 +N 1 1.461658 2 106.613393 3 -114.666134 0 +H 4 1.012963 1 109.739631 2 -64.136355 0 +H 4 1.013638 1 110.204935 2 179.241578 0 +C 1 1.537013 2 109.579994 3 118.892192 0 +H 7 1.088880 1 112.305437 2 -20.496789 0 +H 7 1.090163 1 111.486454 2 -141.388716 0 +H 7 1.090757 1 110.173980 2 100.832762 0 +$end + +PES scan, value: 20.0000 energy: -135.1487315228 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537013 + N ( 3) 2.545191 1.461658 + H ( 4) 1.090757 2.169912 2.604520 + H ( 5) 1.090163 2.185942 3.125447 1.745240 + H ( 6) 1.088880 2.195108 3.395653 1.771179 1.758808 + H ( 7) 2.161807 1.090002 2.058054 2.773006 3.001520 2.343772 + H ( 8) 2.170706 1.090026 2.074182 3.002644 2.356705 2.771547 + H ( 9) 2.753853 2.040264 1.012963 2.465769 3.522794 3.492610 + H ( 10) 2.761414 2.046296 1.013638 2.692420 3.033151 3.780830 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739006 + H ( 9) 2.367743 2.921228 + H ( 10) 2.914051 2.404882 1.620753 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000033 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0682406328 3.47E-02 + 2 -134.9327397672 1.34E-02 + 3 -135.0974786552 3.97E-03 + 4 -135.1191597404 2.86E-03 + 5 -135.1484125652 2.89E-04 + 6 -135.1487165232 5.80E-05 + 7 -135.1487311417 8.52E-06 + 8 -135.1487314833 3.18E-06 + 9 -135.1487315224 8.66E-07 + 10 -135.1487315263 1.08E-07 + 11 -135.1487315263 2.62E-08 + 12 -135.1487315262 5.43E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.80 s wall 24.28 s + SCF energy in the final basis set = -135.1487315262 + Total energy in the final basis set = -135.1487315262 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.156 0.189 0.227 + 0.258 0.298 0.329 0.330 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.615 0.650 0.780 0.788 0.860 0.888 + 0.917 0.933 0.982 1.006 1.016 1.037 1.093 1.098 + 1.105 1.142 1.162 1.206 1.230 1.245 1.277 1.289 + 1.308 1.335 1.338 1.374 1.379 1.412 1.456 1.506 + 1.559 1.566 1.597 1.625 1.688 1.731 1.822 1.850 + 2.206 2.245 2.298 2.371 2.394 2.476 2.498 2.537 + 2.596 2.638 2.670 2.680 2.803 2.831 2.848 2.853 + 2.881 2.938 2.945 2.979 3.011 3.017 3.040 3.043 + 3.092 3.114 3.151 3.196 3.231 3.251 3.300 3.308 + 3.330 3.348 3.361 3.396 3.426 3.437 3.468 3.483 + 3.502 3.543 3.565 3.575 3.638 3.651 3.661 3.705 + 3.731 3.759 3.798 3.847 3.863 3.882 3.898 3.933 + 3.947 3.970 3.998 4.030 4.059 4.079 4.102 4.127 + 4.138 4.158 4.203 4.247 4.287 4.300 4.330 4.346 + 4.413 4.446 4.466 4.640 4.706 4.722 4.791 4.820 + 4.834 4.905 4.930 4.934 4.945 5.045 5.071 5.095 + 5.138 5.215 5.273 5.299 5.345 5.377 5.383 5.411 + 5.509 5.555 5.666 5.738 5.751 5.805 5.814 5.863 + 6.040 6.067 6.128 6.724 11.675 12.723 13.479 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.156 0.189 0.227 + 0.258 0.298 0.329 0.330 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.615 0.650 0.780 0.788 0.860 0.888 + 0.917 0.933 0.982 1.006 1.016 1.037 1.093 1.098 + 1.105 1.142 1.162 1.206 1.230 1.245 1.277 1.289 + 1.308 1.335 1.338 1.374 1.379 1.412 1.456 1.506 + 1.559 1.566 1.597 1.625 1.688 1.731 1.822 1.850 + 2.206 2.245 2.298 2.371 2.394 2.476 2.498 2.537 + 2.596 2.638 2.670 2.680 2.803 2.831 2.848 2.853 + 2.881 2.938 2.945 2.979 3.011 3.017 3.040 3.043 + 3.092 3.114 3.151 3.196 3.231 3.251 3.300 3.308 + 3.330 3.348 3.361 3.396 3.426 3.437 3.468 3.483 + 3.502 3.543 3.565 3.575 3.638 3.651 3.661 3.705 + 3.731 3.759 3.798 3.847 3.863 3.882 3.898 3.933 + 3.947 3.970 3.998 4.030 4.059 4.079 4.102 4.127 + 4.138 4.158 4.203 4.247 4.287 4.300 4.330 4.346 + 4.413 4.446 4.466 4.640 4.706 4.722 4.791 4.820 + 4.834 4.905 4.930 4.934 4.945 5.045 5.071 5.095 + 5.138 5.215 5.273 5.299 5.345 5.377 5.383 5.411 + 5.509 5.555 5.666 5.738 5.751 5.805 5.814 5.863 + 6.040 6.067 6.128 6.724 11.675 12.723 13.479 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327499 0.000000 + 2 C -0.123054 0.000000 + 3 N -0.425408 0.000000 + 4 H 0.097245 0.000000 + 5 H 0.103085 0.000000 + 6 H 0.101892 0.000000 + 7 H 0.113208 0.000000 + 8 H 0.117062 0.000000 + 9 H 0.172054 0.000000 + 10 H 0.171415 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0293 Y -0.6987 Z 0.3300 + Tot 1.2871 + Quadrupole Moments (Debye-Ang) + XX -24.3921 XY 2.1854 YY -20.1404 + XZ -0.1535 YZ 0.0139 ZZ -19.1707 + Octopole Moments (Debye-Ang^2) + XXX 3.6565 XXY -3.4847 XYY -1.8909 + YYY -1.1648 XXZ -0.6917 XYZ 0.8444 + YYZ 0.7633 XZZ -2.1247 YZZ -0.0561 + ZZZ 2.2993 + Hexadecapole Moments (Debye-Ang^3) + XXXX -186.2356 XXXY 18.3654 XXYY -36.7009 + XYYY 13.3868 YYYY -51.2734 XXXZ 18.0515 + XXYZ 0.6027 XYYZ 5.2905 YYYZ 1.8700 + XXZZ -36.5237 XYZZ 3.3007 YYZZ -19.3031 + XZZZ 12.6864 YZZZ 4.5381 ZZZZ -53.8261 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009848 0.0013473 -0.0008963 0.0004293 0.0000080 0.0000381 + 2 -0.0031678 0.0033904 -0.0020292 0.0017869 -0.0000384 0.0000133 + 3 -0.0047049 0.0034073 -0.0019075 0.0031549 0.0000286 0.0000064 + 7 8 9 10 + 1 0.0000114 0.0000600 0.0000034 -0.0000165 + 2 0.0000569 0.0000012 -0.0000035 -0.0000097 + 3 -0.0000029 0.0000279 -0.0000072 -0.0000026 + Max gradient component = 4.705E-03 + RMS gradient = 1.633E-03 + Gradient time: CPU 6.06 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2184552251 -0.3324723911 -0.1384715771 + 2 C -0.1053492516 0.4109354716 -0.3778371763 + 3 N -1.2138754774 0.0522657348 0.5047562148 + 4 H 1.0372488763 -1.2546175232 0.4152093678 + 5 H 1.9045149984 0.2589579008 0.4681481301 + 6 H 1.7284913937 -0.5781885144 -1.0686044292 + 7 H -0.4470738212 0.2295402291 -1.3968685717 + 8 H 0.0470498522 1.4876376255 -0.3027138251 + 9 H -1.4081739767 -0.9386527545 0.4246192786 + 10 H -0.9572909656 0.2129917542 1.4721203285 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148731526 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 20.000 30.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053928 0.072010 0.075660 0.081017 + 0.081780 0.115433 0.136643 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220078 0.287852 0.347253 0.347938 + 0.348096 0.348124 0.349423 0.367575 0.453688 0.454800 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01446536 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01556388 + Step Taken. Stepsize is 0.171955 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171953 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.274404 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2207367894 -0.3251889691 -0.1196229860 + 2 C -0.1135816134 0.3863439787 -0.3950249088 + 3 N -1.2124016108 0.0655201306 0.5137714185 + 4 H 1.0377945933 -1.2998071771 0.3346949816 + 5 H 1.8979216988 0.2551796712 0.5072978274 + 6 H 1.7369081342 -0.5397233210 -1.0540490447 + 7 H -0.4196072763 0.2131415774 -1.4267447389 + 8 H 0.0136101246 1.4646695495 -0.2990528743 + 9 H -1.4167436250 -0.9255022188 0.4671169878 + 10 H -0.9406403616 0.2537643113 1.4719710780 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7401398369 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537053 + N ( 3) 2.544407 1.461590 + H ( 4) 1.090758 2.168240 2.638100 + H ( 5) 1.090155 2.208514 3.116107 1.785384 + H ( 6) 1.088857 2.171687 3.394526 1.730635 1.759432 + H ( 7) 2.165432 1.089998 2.101409 2.741478 3.018812 2.314361 + H ( 8) 2.166320 1.090034 2.030125 3.015447 2.379852 2.749066 + H ( 9) 2.767841 2.040211 1.012945 2.486443 3.518896 3.522540 + H ( 10) 2.745890 2.046284 1.013625 2.760650 2.998005 3.765590 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739451 + H ( 9) 2.424356 2.888918 + H ( 10) 2.945451 2.348065 1.620826 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000036 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.80E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0688770707 3.47E-02 + 2 -134.9325539477 1.34E-02 + 3 -135.0972167883 3.97E-03 + 4 -135.1189190184 2.86E-03 + 5 -135.1482398118 2.89E-04 + 6 -135.1485437777 5.81E-05 + 7 -135.1485584425 8.53E-06 + 8 -135.1485587842 3.15E-06 + 9 -135.1485588225 8.72E-07 + 10 -135.1485588264 1.11E-07 + 11 -135.1485588265 2.90E-08 + 12 -135.1485588264 6.71E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.14 s wall 25.62 s + SCF energy in the final basis set = -135.1485588264 + Total energy in the final basis set = -135.1485588264 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.568 -0.503 + -0.482 -0.472 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.140 0.160 0.189 0.225 + 0.257 0.297 0.321 0.335 0.365 0.379 0.416 0.451 + 0.466 0.482 0.507 0.513 0.523 0.532 0.538 0.586 + 0.600 0.608 0.618 0.648 0.779 0.788 0.854 0.889 + 0.910 0.926 0.980 1.011 1.018 1.036 1.092 1.099 + 1.110 1.144 1.164 1.219 1.224 1.243 1.272 1.278 + 1.316 1.331 1.336 1.374 1.377 1.419 1.461 1.510 + 1.556 1.572 1.591 1.629 1.688 1.727 1.806 1.858 + 2.215 2.238 2.304 2.371 2.398 2.471 2.493 2.534 + 2.596 2.643 2.673 2.676 2.801 2.833 2.842 2.852 + 2.879 2.940 2.950 2.985 2.997 3.018 3.027 3.054 + 3.089 3.118 3.156 3.193 3.232 3.254 3.304 3.316 + 3.327 3.344 3.358 3.395 3.429 3.432 3.468 3.489 + 3.498 3.532 3.571 3.581 3.640 3.647 3.671 3.697 + 3.724 3.770 3.793 3.843 3.857 3.884 3.905 3.918 + 3.937 3.976 3.998 4.033 4.064 4.083 4.108 4.124 + 4.130 4.150 4.208 4.242 4.287 4.302 4.323 4.348 + 4.411 4.443 4.460 4.643 4.695 4.709 4.790 4.839 + 4.851 4.897 4.922 4.931 4.951 5.038 5.081 5.107 + 5.145 5.211 5.282 5.296 5.330 5.369 5.399 5.407 + 5.514 5.554 5.667 5.727 5.745 5.801 5.830 5.867 + 6.037 6.072 6.133 6.726 11.705 12.722 13.460 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.568 -0.503 + -0.482 -0.472 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.140 0.160 0.189 0.225 + 0.257 0.297 0.321 0.335 0.365 0.379 0.416 0.451 + 0.466 0.482 0.507 0.513 0.523 0.532 0.538 0.586 + 0.600 0.608 0.618 0.648 0.779 0.788 0.854 0.889 + 0.910 0.926 0.980 1.011 1.018 1.036 1.092 1.099 + 1.110 1.144 1.164 1.219 1.224 1.243 1.272 1.278 + 1.316 1.331 1.336 1.374 1.377 1.419 1.461 1.510 + 1.556 1.572 1.591 1.629 1.688 1.727 1.806 1.858 + 2.215 2.238 2.304 2.371 2.398 2.471 2.493 2.534 + 2.596 2.643 2.673 2.676 2.801 2.833 2.842 2.852 + 2.879 2.940 2.950 2.985 2.997 3.018 3.027 3.054 + 3.089 3.118 3.156 3.193 3.232 3.254 3.304 3.316 + 3.327 3.344 3.358 3.395 3.429 3.432 3.468 3.489 + 3.498 3.532 3.571 3.581 3.640 3.647 3.671 3.697 + 3.724 3.770 3.793 3.843 3.857 3.884 3.905 3.918 + 3.937 3.976 3.998 4.033 4.064 4.083 4.108 4.124 + 4.130 4.150 4.208 4.242 4.287 4.302 4.323 4.348 + 4.411 4.443 4.460 4.643 4.695 4.709 4.790 4.839 + 4.851 4.897 4.922 4.931 4.951 5.038 5.081 5.107 + 5.145 5.211 5.282 5.296 5.330 5.369 5.399 5.407 + 5.514 5.554 5.667 5.727 5.745 5.801 5.830 5.867 + 6.037 6.072 6.133 6.726 11.705 12.722 13.460 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324963 0.000000 + 2 C -0.126830 0.000000 + 3 N -0.424700 0.000000 + 4 H 0.096582 0.000000 + 5 H 0.106483 0.000000 + 6 H 0.098089 0.000000 + 7 H 0.116459 0.000000 + 8 H 0.115476 0.000000 + 9 H 0.169597 0.000000 + 10 H 0.173807 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0336 Y -0.6963 Z 0.3209 + Tot 1.2870 + Quadrupole Moments (Debye-Ang) + XX -24.4055 XY 2.1646 YY -20.1343 + XZ -0.1490 YZ 0.1136 ZZ -19.1540 + Octopole Moments (Debye-Ang^2) + XXX 3.8014 XXY -3.3923 XYY -1.8225 + YYY -1.3691 XXZ -0.5429 XYZ 0.9433 + YYZ 0.7692 XZZ -2.2197 YZZ 0.1656 + ZZZ 2.0417 + Hexadecapole Moments (Debye-Ang^3) + XXXX -185.9607 XXXY 19.0085 XXYY -36.6549 + XYYY 13.3585 YYYY -50.4209 XXXZ 18.2465 + XXYZ 0.4805 XYYZ 5.1626 YYYZ 1.8138 + XXZZ -36.8665 XYZZ 3.5402 YYZZ -19.3984 + XZZZ 12.6570 YZZZ 4.4151 ZZZZ -54.3713 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0013682 -0.0033402 0.0019447 -0.0003194 0.0028062 -0.0026989 + 2 0.0029387 -0.0065714 0.0039681 -0.0013150 0.0020140 -0.0027419 + 3 0.0061561 -0.0072962 0.0031162 -0.0028090 -0.0019879 0.0011192 + 7 8 9 10 + 1 0.0038333 -0.0034257 0.0005219 -0.0006900 + 2 0.0025094 -0.0011113 0.0005615 -0.0002521 + 3 -0.0024792 0.0041978 -0.0007832 0.0007661 + Max gradient component = 7.296E-03 + RMS gradient = 3.093E-03 + Gradient time: CPU 6.01 s wall 6.25 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2207367894 -0.3251889691 -0.1196229860 + 2 C -0.1135816134 0.3863439787 -0.3950249088 + 3 N -1.2124016108 0.0655201306 0.5137714185 + 4 H 1.0377945933 -1.2998071771 0.3346949816 + 5 H 1.8979216988 0.2551796712 0.5072978274 + 6 H 1.7369081342 -0.5397233210 -1.0540490447 + 7 H -0.4196072763 0.2131415774 -1.4267447389 + 8 H 0.0136101246 1.4646695495 -0.2990528743 + 9 H -1.4167436250 -0.9255022188 0.4671169878 + 10 H -0.9406403616 0.2537643113 1.4719710780 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148558826 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 29.852 30.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.954535 0.045011 0.065121 0.072033 0.076236 0.081020 + 0.081779 0.115436 0.146489 0.160000 0.164724 0.220094 + 0.288249 0.347254 0.348028 0.348114 0.348732 0.351682 + 0.367637 0.453766 0.454945 1.050726 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00005873 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00077842 + Step Taken. Stepsize is 0.091719 + + Maximum Tolerance Cnvgd? + Gradient 0.008599 0.000300 NO + Displacement 0.066586 0.001200 NO + Energy change 0.000173 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079543 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2194073053 -0.3258871512 -0.1217154286 + 2 C -0.1129767115 0.3873912915 -0.3943599627 + 3 N -1.2122952686 0.0642779379 0.5135571368 + 4 H 1.0374005137 -1.3033426093 0.3267693789 + 5 H 1.8833628168 0.2500571554 0.5199281679 + 6 H 1.7499606134 -0.5258184553 -1.0535509011 + 7 H -0.4364472109 0.2070608987 -1.4184510212 + 8 H 0.0294019048 1.4663295639 -0.3128942343 + 9 H -1.4197723663 -0.9268427562 0.4721720591 + 10 H -0.9340447435 0.2551716574 1.4689025458 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7551239043 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.535691 + N ( 3) 2.543418 1.461922 + H ( 4) 1.090726 2.168404 2.639395 + H ( 5) 1.088235 2.200035 3.101234 1.779329 + H ( 6) 1.090769 2.176929 3.402793 1.737115 1.759436 + H ( 7) 2.169657 1.088997 2.086860 2.738492 3.023356 2.334661 + H ( 8) 2.159792 1.091337 2.047091 3.016010 2.368561 2.734511 + H ( 9) 2.771122 2.045924 1.013449 2.490099 3.506861 3.540601 + H ( 10) 2.739535 2.040437 1.013187 2.760440 2.972939 3.765183 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739261 + H ( 9) 2.413943 2.905806 + H ( 10) 2.930312 2.360070 1.620667 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000036 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 7.87E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0694494831 3.47E-02 + 2 -134.9331132642 1.34E-02 + 3 -135.0977815873 3.97E-03 + 4 -135.1195120870 2.86E-03 + 5 -135.1488393422 2.89E-04 + 6 -135.1491434693 5.81E-05 + 7 -135.1491581542 8.53E-06 + 8 -135.1491584957 3.16E-06 + 9 -135.1491585343 8.70E-07 + 10 -135.1491585382 1.10E-07 + 11 -135.1491585383 2.79E-08 + 12 -135.1491585381 6.36E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 25.77 s + SCF energy in the final basis set = -135.1491585381 + Total energy in the final basis set = -135.1491585381 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.568 -0.503 + -0.482 -0.473 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.140 0.160 0.188 0.224 + 0.257 0.297 0.322 0.335 0.365 0.377 0.417 0.451 + 0.466 0.483 0.507 0.513 0.523 0.532 0.538 0.586 + 0.600 0.610 0.618 0.649 0.777 0.787 0.851 0.891 + 0.907 0.924 0.982 1.010 1.018 1.036 1.092 1.098 + 1.110 1.145 1.168 1.220 1.225 1.246 1.268 1.278 + 1.313 1.332 1.334 1.375 1.379 1.418 1.461 1.508 + 1.558 1.572 1.592 1.628 1.688 1.730 1.810 1.859 + 2.215 2.240 2.307 2.369 2.396 2.469 2.493 2.535 + 2.597 2.641 2.673 2.679 2.801 2.836 2.842 2.852 + 2.878 2.937 2.950 2.984 3.002 3.017 3.024 3.053 + 3.090 3.120 3.155 3.193 3.231 3.255 3.301 3.317 + 3.327 3.346 3.358 3.395 3.428 3.432 3.466 3.489 + 3.497 3.534 3.570 3.584 3.642 3.647 3.673 3.700 + 3.726 3.769 3.795 3.842 3.857 3.885 3.904 3.925 + 3.936 3.975 4.000 4.035 4.064 4.081 4.107 4.124 + 4.130 4.151 4.207 4.243 4.288 4.300 4.324 4.347 + 4.411 4.444 4.464 4.645 4.697 4.716 4.789 4.833 + 4.851 4.900 4.917 4.934 4.946 5.039 5.084 5.110 + 5.143 5.212 5.281 5.294 5.330 5.369 5.399 5.406 + 5.513 5.552 5.668 5.736 5.747 5.799 5.826 5.866 + 6.038 6.070 6.131 6.726 11.731 12.716 13.454 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.568 -0.503 + -0.482 -0.473 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.140 0.160 0.188 0.224 + 0.257 0.297 0.322 0.335 0.365 0.377 0.417 0.451 + 0.466 0.483 0.507 0.513 0.523 0.532 0.538 0.586 + 0.600 0.610 0.618 0.649 0.777 0.787 0.851 0.891 + 0.907 0.924 0.982 1.010 1.018 1.036 1.092 1.098 + 1.110 1.145 1.168 1.220 1.225 1.246 1.268 1.278 + 1.313 1.332 1.334 1.375 1.379 1.418 1.461 1.508 + 1.558 1.572 1.592 1.628 1.688 1.730 1.810 1.859 + 2.215 2.240 2.307 2.369 2.396 2.469 2.493 2.535 + 2.597 2.641 2.673 2.679 2.801 2.836 2.842 2.852 + 2.878 2.937 2.950 2.984 3.002 3.017 3.024 3.053 + 3.090 3.120 3.155 3.193 3.231 3.255 3.301 3.317 + 3.327 3.346 3.358 3.395 3.428 3.432 3.466 3.489 + 3.497 3.534 3.570 3.584 3.642 3.647 3.673 3.700 + 3.726 3.769 3.795 3.842 3.857 3.885 3.904 3.925 + 3.936 3.975 4.000 4.035 4.064 4.081 4.107 4.124 + 4.130 4.151 4.207 4.243 4.288 4.300 4.324 4.347 + 4.411 4.444 4.464 4.645 4.697 4.716 4.789 4.833 + 4.851 4.900 4.917 4.934 4.946 5.039 5.084 5.110 + 5.143 5.212 5.281 5.294 5.330 5.369 5.399 5.406 + 5.513 5.552 5.668 5.736 5.747 5.799 5.826 5.866 + 6.038 6.070 6.131 6.726 11.731 12.716 13.454 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324900 0.000000 + 2 C -0.126221 0.000000 + 3 N -0.424531 0.000000 + 4 H 0.096633 0.000000 + 5 H 0.106326 0.000000 + 6 H 0.098243 0.000000 + 7 H 0.116159 0.000000 + 8 H 0.115060 0.000000 + 9 H 0.170804 0.000000 + 10 H 0.172427 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0369 Y -0.6967 Z 0.3214 + Tot 1.2899 + Quadrupole Moments (Debye-Ang) + XX -24.3812 XY 2.1974 YY -20.1284 + XZ -0.1312 YZ 0.0870 ZZ -19.1871 + Octopole Moments (Debye-Ang^2) + XXX 3.7515 XXY -3.4514 XYY -1.8166 + YYY -1.3494 XXZ -0.6112 XYZ 0.9544 + YYZ 0.7711 XZZ -2.1630 YZZ 0.1628 + ZZZ 2.0767 + Hexadecapole Moments (Debye-Ang^3) + XXXX -185.7865 XXXY 18.9113 XXYY -36.6237 + XYYY 13.3789 YYYY -50.4067 XXXZ 18.1663 + XXYZ 0.4378 XYYZ 5.1518 YYYZ 1.7773 + XXZZ -36.7809 XYZZ 3.5583 YYZZ -19.3918 + XZZZ 12.7908 YZZZ 4.4510 ZZZZ -54.5587 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0011725 -0.0020297 0.0006224 -0.0002108 0.0016322 -0.0016735 + 2 0.0035605 -0.0046096 0.0013313 -0.0009597 0.0012992 -0.0028090 + 3 0.0063988 -0.0048648 0.0011792 -0.0020148 -0.0024737 0.0001250 + 7 8 9 10 + 1 0.0020359 -0.0012794 -0.0003437 0.0000741 + 2 0.0023089 -0.0001418 0.0000215 -0.0000014 + 3 -0.0011234 0.0029681 -0.0000222 -0.0001722 + Max gradient component = 6.399E-03 + RMS gradient = 2.274E-03 + Gradient time: CPU 5.92 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2194073053 -0.3258871512 -0.1217154286 + 2 C -0.1129767115 0.3873912915 -0.3943599627 + 3 N -1.2122952686 0.0642779379 0.5135571368 + 4 H 1.0374005137 -1.3033426093 0.3267693789 + 5 H 1.8833628168 0.2500571554 0.5199281679 + 6 H 1.7499606134 -0.5258184553 -1.0535509011 + 7 H -0.4364472109 0.2070608987 -1.4184510212 + 8 H 0.0294019048 1.4663295639 -0.3128942343 + 9 H -1.4197723663 -0.9268427562 0.4721720591 + 10 H -0.9340447435 0.2551716574 1.4689025458 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149158538 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 30.000 30.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.936913 0.019084 0.045017 0.072000 0.075332 0.081027 + 0.081782 0.115432 0.144771 0.159736 0.160000 0.203060 + 0.220169 0.287516 0.347252 0.348019 0.348115 0.348974 + 0.363219 0.370477 0.454147 0.458180 1.076649 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000001 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00138172 + Step Taken. Stepsize is 0.258617 + + Maximum Tolerance Cnvgd? + Gradient 0.003881 0.000300 NO + Displacement 0.189936 0.001200 NO + Energy change -0.000600 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.206326 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2137779476 -0.3329695784 -0.1343241664 + 2 C -0.1110648288 0.3926384202 -0.3927237103 + 3 N -1.2069763339 0.0678219928 0.5182900425 + 4 H 1.0304631005 -1.3141046743 0.3051546609 + 5 H 1.8418459051 0.2240512928 0.5561043501 + 6 H 1.7826082104 -0.4846295346 -1.0548636706 + 7 H -0.4686809442 0.1853954935 -1.3997207693 + 8 H 0.0537355248 1.4712914235 -0.3513254760 + 9 H -1.4016430217 -0.9258329475 0.4805890586 + 10 H -0.9300687066 0.2647356450 1.4731774210 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8302684156 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532477 + N ( 3) 2.539014 1.461668 + H ( 4) 1.090583 2.168661 2.638424 + H ( 5) 1.086938 2.177741 3.053057 1.757055 + H ( 6) 1.092685 2.189526 3.423103 1.761647 1.760953 + H ( 7) 2.168086 1.088523 2.058560 2.720760 3.027421 2.374060 + H ( 8) 2.155956 1.091955 2.077343 3.023805 2.361435 2.703626 + H ( 9) 2.751369 2.041233 1.013246 2.469144 3.442115 3.562546 + H ( 10) 2.745431 2.041743 1.013540 2.775013 2.919964 3.783009 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739419 + H ( 9) 2.375039 2.925135 + H ( 10) 2.910793 2.398428 1.620206 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000037 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.04E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0731060786 3.47E-02 + 2 -134.9337845197 1.34E-02 + 3 -135.0984592782 3.98E-03 + 4 -135.1203157381 2.87E-03 + 5 -135.1496926104 2.89E-04 + 6 -135.1499980226 5.82E-05 + 7 -135.1500127403 8.52E-06 + 8 -135.1500130808 3.18E-06 + 9 -135.1500131200 8.66E-07 + 10 -135.1500131239 1.07E-07 + 11 -135.1500131240 2.61E-08 + 12 -135.1500131238 5.33E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.27 s wall 26.96 s + SCF energy in the final basis set = -135.1500131238 + Total energy in the final basis set = -135.1500131238 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.474 -0.421 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.140 0.162 0.184 0.223 + 0.258 0.295 0.320 0.338 0.365 0.376 0.417 0.451 + 0.467 0.484 0.508 0.513 0.523 0.532 0.540 0.587 + 0.600 0.610 0.618 0.655 0.771 0.786 0.845 0.892 + 0.903 0.921 0.985 1.008 1.017 1.039 1.095 1.096 + 1.111 1.147 1.176 1.220 1.238 1.247 1.259 1.277 + 1.307 1.331 1.339 1.375 1.388 1.417 1.459 1.499 + 1.562 1.570 1.597 1.626 1.687 1.738 1.825 1.859 + 2.214 2.246 2.312 2.362 2.395 2.460 2.493 2.540 + 2.600 2.643 2.671 2.683 2.799 2.835 2.849 2.854 + 2.875 2.927 2.949 2.978 3.008 3.015 3.027 3.057 + 3.092 3.120 3.152 3.197 3.228 3.259 3.289 3.311 + 3.332 3.347 3.359 3.400 3.424 3.435 3.466 3.489 + 3.498 3.540 3.560 3.591 3.644 3.654 3.673 3.714 + 3.728 3.768 3.799 3.836 3.858 3.886 3.900 3.930 + 3.946 3.971 4.004 4.040 4.064 4.074 4.103 4.121 + 4.137 4.162 4.205 4.244 4.284 4.299 4.327 4.346 + 4.405 4.448 4.474 4.656 4.704 4.730 4.784 4.818 + 4.847 4.903 4.914 4.918 4.950 5.042 5.091 5.124 + 5.136 5.213 5.274 5.298 5.334 5.369 5.383 5.418 + 5.510 5.550 5.668 5.747 5.753 5.802 5.817 5.866 + 6.040 6.069 6.128 6.728 11.815 12.720 13.433 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.474 -0.421 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.140 0.162 0.184 0.223 + 0.258 0.295 0.320 0.338 0.365 0.376 0.417 0.451 + 0.467 0.484 0.508 0.513 0.523 0.532 0.540 0.587 + 0.600 0.610 0.618 0.655 0.771 0.786 0.845 0.892 + 0.903 0.921 0.985 1.008 1.017 1.039 1.095 1.096 + 1.111 1.147 1.176 1.220 1.238 1.247 1.259 1.277 + 1.307 1.331 1.339 1.375 1.388 1.417 1.459 1.499 + 1.562 1.570 1.597 1.626 1.687 1.738 1.825 1.859 + 2.214 2.246 2.312 2.362 2.395 2.460 2.493 2.540 + 2.600 2.643 2.671 2.683 2.799 2.835 2.849 2.854 + 2.875 2.927 2.949 2.978 3.008 3.015 3.027 3.057 + 3.092 3.120 3.152 3.197 3.228 3.259 3.289 3.311 + 3.332 3.347 3.359 3.400 3.424 3.435 3.466 3.489 + 3.498 3.540 3.560 3.591 3.644 3.654 3.673 3.714 + 3.728 3.768 3.799 3.836 3.858 3.886 3.900 3.930 + 3.946 3.971 4.004 4.040 4.064 4.074 4.103 4.121 + 4.137 4.162 4.205 4.244 4.284 4.299 4.327 4.346 + 4.405 4.448 4.474 4.656 4.704 4.730 4.784 4.818 + 4.847 4.903 4.914 4.918 4.950 5.042 5.091 5.124 + 5.136 5.213 5.274 5.298 5.334 5.369 5.383 5.418 + 5.510 5.550 5.668 5.747 5.753 5.802 5.817 5.866 + 6.040 6.069 6.128 6.728 11.815 12.720 13.433 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323937 0.000000 + 2 C -0.125520 0.000000 + 3 N -0.424220 0.000000 + 4 H 0.096294 0.000000 + 5 H 0.104662 0.000000 + 6 H 0.099324 0.000000 + 7 H 0.114659 0.000000 + 8 H 0.115486 0.000000 + 9 H 0.172485 0.000000 + 10 H 0.170768 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0449 Y -0.6874 Z 0.3321 + Tot 1.2941 + Quadrupole Moments (Debye-Ang) + XX -24.3899 XY 2.1954 YY -20.1261 + XZ -0.1420 YZ 0.0296 ZZ -19.2067 + Octopole Moments (Debye-Ang^2) + XXX 3.7033 XXY -3.4840 XYY -1.8457 + YYY -1.2921 XXZ -0.7789 XYZ 0.8863 + YYZ 0.7994 XZZ -2.0598 YZZ 0.1745 + ZZZ 2.3016 + Hexadecapole Moments (Debye-Ang^3) + XXXX -184.8122 XXXY 18.6472 XXYY -36.5978 + XYYY 13.6275 YYYY -50.5336 XXXZ 18.0655 + XXYZ 0.3522 XYYZ 5.2421 YYYZ 1.5614 + XXZZ -36.3598 XYZZ 3.6604 YYZZ -19.4685 + XZZZ 13.0713 YZZZ 4.4925 ZZZZ -55.1698 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001812 0.0006211 -0.0013182 0.0001577 -0.0005778 0.0003531 + 2 0.0010868 0.0005329 -0.0025157 0.0005461 0.0001126 -0.0018217 + 3 0.0015147 0.0014720 -0.0021475 0.0014713 -0.0021187 -0.0012858 + 7 8 9 10 + 1 -0.0005580 0.0013235 -0.0002479 0.0004275 + 2 0.0011883 0.0007151 0.0000083 0.0001473 + 3 0.0009695 0.0003523 0.0001980 -0.0004259 + Max gradient component = 2.516E-03 + RMS gradient = 1.110E-03 + Gradient time: CPU 5.98 s wall 6.31 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2137779476 -0.3329695784 -0.1343241664 + 2 C -0.1110648288 0.3926384202 -0.3927237103 + 3 N -1.2069763339 0.0678219928 0.5182900425 + 4 H 1.0304631005 -1.3141046743 0.3051546609 + 5 H 1.8418459051 0.2240512928 0.5561043501 + 6 H 1.7826082104 -0.4846295346 -1.0548636706 + 7 H -0.4686809442 0.1853954935 -1.3997207693 + 8 H 0.0537355248 1.4712914235 -0.3513254760 + 9 H -1.4016430217 -0.9258329475 0.4805890586 + 10 H -0.9300687066 0.2647356450 1.4731774210 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150013124 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 29.999 30.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.912968 0.014046 0.045016 0.072037 0.075142 0.081030 + 0.081784 0.115436 0.149881 0.159942 0.160000 0.161368 + 0.208577 0.220244 0.287928 0.347251 0.348044 0.348137 + 0.349009 0.367133 0.376969 0.454170 0.458317 1.116456 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000350 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00025321 + Step Taken. Stepsize is 0.113499 + + Maximum Tolerance Cnvgd? + Gradient 0.003078 0.000300 NO + Displacement 0.079772 0.001200 NO + Energy change -0.000855 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.092014 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2116884000 -0.3370427373 -0.1421178643 + 2 C -0.1102720851 0.3954865179 -0.3933427090 + 3 N -1.2031753156 0.0703163407 0.5215874956 + 4 H 1.0248712602 -1.3188388479 0.2941372746 + 5 H 1.8272422881 0.2058904285 0.5735815173 + 6 H 1.7950366749 -0.4630936955 -1.0552465658 + 7 H -0.4728120656 0.1739513395 -1.3969450625 + 8 H 0.0527185304 1.4737576797 -0.3660234875 + 9 H -1.3919876674 -0.9247003646 0.4882494701 + 10 H -0.9293131668 0.2726708719 1.4764776722 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8422111984 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532088 + N ( 3) 2.537324 1.461941 + H ( 4) 1.090478 2.167969 2.635465 + H ( 5) 1.088994 2.173672 3.033894 1.745476 + H ( 6) 1.090866 2.192140 3.429316 1.773779 1.761152 + H ( 7) 2.161770 1.089831 2.055465 2.707626 3.028902 2.380278 + H ( 8) 2.161560 1.090862 2.082011 3.029767 2.374717 2.694827 + H ( 9) 2.742596 2.040317 1.013321 2.456467 3.413057 3.571076 + H ( 10) 2.752361 2.045028 1.013787 2.783823 2.901427 3.791182 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740252 + H ( 9) 2.367673 2.927381 + H ( 10) 2.911133 2.408694 1.619988 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000037 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.11E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0727936565 3.47E-02 + 2 -134.9337511031 1.34E-02 + 3 -135.0985324183 3.98E-03 + 4 -135.1204285943 2.87E-03 + 5 -135.1498479740 2.90E-04 + 6 -135.1501549984 5.82E-05 + 7 -135.1501697171 8.52E-06 + 8 -135.1501700580 3.18E-06 + 9 -135.1501700973 8.67E-07 + 10 -135.1501701013 1.08E-07 + 11 -135.1501701013 2.65E-08 + 12 -135.1501701012 5.54E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 26.22 s + SCF energy in the final basis set = -135.1501701012 + Total energy in the final basis set = -135.1501701012 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.568 -0.505 + -0.478 -0.474 -0.422 -0.396 -0.305 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.162 0.182 0.223 + 0.259 0.294 0.318 0.340 0.365 0.376 0.417 0.451 + 0.467 0.485 0.507 0.513 0.522 0.533 0.540 0.586 + 0.600 0.610 0.620 0.657 0.769 0.785 0.842 0.890 + 0.900 0.921 0.985 1.008 1.017 1.040 1.094 1.098 + 1.112 1.146 1.178 1.217 1.243 1.246 1.258 1.276 + 1.306 1.331 1.341 1.373 1.392 1.418 1.458 1.497 + 1.563 1.568 1.600 1.625 1.687 1.741 1.832 1.859 + 2.213 2.250 2.313 2.360 2.395 2.454 2.493 2.542 + 2.601 2.646 2.670 2.681 2.797 2.831 2.849 2.859 + 2.874 2.922 2.948 2.975 3.004 3.018 3.033 3.060 + 3.092 3.120 3.150 3.198 3.228 3.259 3.283 3.310 + 3.332 3.346 3.358 3.403 3.422 3.436 3.467 3.490 + 3.498 3.542 3.554 3.591 3.644 3.655 3.672 3.717 + 3.729 3.770 3.800 3.832 3.859 3.885 3.896 3.929 + 3.950 3.970 4.006 4.041 4.065 4.072 4.103 4.120 + 4.145 4.165 4.204 4.243 4.281 4.299 4.328 4.346 + 4.400 4.449 4.474 4.663 4.705 4.733 4.778 4.815 + 4.847 4.897 4.906 4.922 4.952 5.039 5.096 5.127 + 5.134 5.211 5.271 5.301 5.334 5.370 5.380 5.422 + 5.508 5.549 5.667 5.745 5.757 5.807 5.811 5.866 + 6.038 6.068 6.128 6.729 11.848 12.720 13.416 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.568 -0.505 + -0.478 -0.474 -0.422 -0.396 -0.305 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.162 0.182 0.223 + 0.259 0.294 0.318 0.340 0.365 0.376 0.417 0.451 + 0.467 0.485 0.507 0.513 0.522 0.533 0.540 0.586 + 0.600 0.610 0.620 0.657 0.769 0.785 0.842 0.890 + 0.900 0.921 0.985 1.008 1.017 1.040 1.094 1.098 + 1.112 1.146 1.178 1.217 1.243 1.246 1.258 1.276 + 1.306 1.331 1.341 1.373 1.392 1.418 1.458 1.497 + 1.563 1.568 1.600 1.625 1.687 1.741 1.832 1.859 + 2.213 2.250 2.313 2.360 2.395 2.454 2.493 2.542 + 2.601 2.646 2.670 2.681 2.797 2.831 2.849 2.859 + 2.874 2.922 2.948 2.975 3.004 3.018 3.033 3.060 + 3.092 3.120 3.150 3.198 3.228 3.259 3.283 3.310 + 3.332 3.346 3.358 3.403 3.422 3.436 3.467 3.490 + 3.498 3.542 3.554 3.591 3.644 3.655 3.672 3.717 + 3.729 3.770 3.800 3.832 3.859 3.885 3.896 3.929 + 3.950 3.970 4.006 4.041 4.065 4.072 4.103 4.120 + 4.145 4.165 4.204 4.243 4.281 4.299 4.328 4.346 + 4.400 4.449 4.474 4.663 4.705 4.733 4.778 4.815 + 4.847 4.897 4.906 4.922 4.952 5.039 5.096 5.127 + 5.134 5.211 5.271 5.301 5.334 5.370 5.380 5.422 + 5.508 5.549 5.667 5.745 5.757 5.807 5.811 5.866 + 6.038 6.068 6.128 6.729 11.848 12.720 13.416 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323459 0.000000 + 2 C -0.125512 0.000000 + 3 N -0.424589 0.000000 + 4 H 0.096307 0.000000 + 5 H 0.103308 0.000000 + 6 H 0.100030 0.000000 + 7 H 0.113561 0.000000 + 8 H 0.116822 0.000000 + 9 H 0.172811 0.000000 + 10 H 0.170723 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0445 Y -0.6784 Z 0.3391 + Tot 1.2908 + Quadrupole Moments (Debye-Ang) + XX -24.4048 XY 2.1724 YY -20.1272 + XZ -0.1691 YZ 0.0006 ZZ -19.1930 + Octopole Moments (Debye-Ang^2) + XXX 3.6719 XXY -3.4814 XYY -1.9032 + YYY -1.2457 XXZ -0.8140 XYZ 0.8348 + YYZ 0.8383 XZZ -2.0219 YZZ 0.1874 + ZZZ 2.4261 + Hexadecapole Moments (Debye-Ang^3) + XXXX -184.2320 XXXY 18.5928 XXYY -36.6129 + XYYY 13.7617 YYYY -50.5893 XXXZ 18.0387 + XXYZ 0.2827 XYYZ 5.3027 YYYZ 1.4443 + XXZZ -36.1832 XYZZ 3.7328 YYZZ -19.5338 + XZZZ 13.1872 YZZZ 4.5031 ZZZZ -55.5366 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0006921 0.0016566 -0.0015270 0.0002555 -0.0005500 0.0004156 + 2 -0.0018050 0.0036219 -0.0030188 0.0014116 -0.0001232 -0.0007507 + 3 -0.0034785 0.0037259 -0.0025476 0.0034734 -0.0008239 -0.0007393 + 7 8 9 10 + 1 -0.0005921 0.0009829 -0.0001642 0.0002149 + 2 0.0003850 0.0003494 -0.0000987 0.0000285 + 3 0.0006362 -0.0003121 0.0002505 -0.0001845 + Max gradient component = 3.726E-03 + RMS gradient = 1.655E-03 + Gradient time: CPU 5.91 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2116884000 -0.3370427373 -0.1421178643 + 2 C -0.1102720851 0.3954865179 -0.3933427090 + 3 N -1.2031753156 0.0703163407 0.5215874956 + 4 H 1.0248712602 -1.3188388479 0.2941372746 + 5 H 1.8272422881 0.2058904285 0.5735815173 + 6 H 1.7950366749 -0.4630936955 -1.0552465658 + 7 H -0.4728120656 0.1739513395 -1.3969450625 + 8 H 0.0527185304 1.4737576797 -0.3660234875 + 9 H -1.3919876674 -0.9247003646 0.4882494701 + 10 H -0.9293131668 0.2726708719 1.4764776722 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150170101 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 30.000 30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013596 0.045013 0.071958 0.074341 0.081013 0.081804 + 0.115447 0.140865 0.158728 0.159955 0.160000 0.160331 + 0.194033 0.220481 0.287676 0.347227 0.347612 0.348095 + 0.348885 0.352552 0.368919 0.454176 0.457557 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004589 + Step Taken. Stepsize is 0.032469 + + Maximum Tolerance Cnvgd? + Gradient 0.001461 0.000300 NO + Displacement 0.018669 0.001200 NO + Energy change -0.000157 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.031309 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2114122356 -0.3386998589 -0.1449760195 + 2 C -0.1101756101 0.3957827632 -0.3935622230 + 3 N -1.2017717211 0.0716296496 0.5226832766 + 4 H 1.0227157356 -1.3202156385 0.2909139128 + 5 H 1.8256198207 0.1984824118 0.5784670360 + 6 H 1.7973527905 -0.4557014205 -1.0557430718 + 7 H -0.4699473371 0.1695085980 -1.3979768268 + 8 H 0.0473160393 1.4741736767 -0.3678444998 + 9 H -1.3888854599 -0.9236227381 0.4908955841 + 10 H -0.9296396404 0.2770600896 1.4775005719 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8478948039 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532271 + N ( 3) 2.537242 1.461562 + H ( 4) 1.090403 2.167164 2.634254 + H ( 5) 1.090498 2.175103 3.030561 1.741777 + H ( 6) 1.089271 2.191386 3.429906 1.777901 1.760511 + H ( 7) 2.157604 1.090635 2.057689 2.701791 3.029323 2.376691 + H ( 8) 2.165941 1.090134 2.078555 3.032157 2.384378 2.694485 + H ( 9) 2.740076 2.039165 1.013188 2.452162 3.405853 3.572556 + H ( 10) 2.756029 2.046092 1.013871 2.787646 2.899291 3.793514 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740944 + H ( 9) 2.367957 2.923959 + H ( 10) 2.913976 2.406828 1.620474 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000038 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.13E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0731229195 3.47E-02 + 2 -134.9337789051 1.34E-02 + 3 -135.0985588711 3.98E-03 + 4 -135.1204555763 2.87E-03 + 5 -135.1498739126 2.90E-04 + 6 -135.1501808822 5.82E-05 + 7 -135.1501955780 8.51E-06 + 8 -135.1501959186 3.18E-06 + 9 -135.1501959579 8.66E-07 + 10 -135.1501959618 1.08E-07 + 11 -135.1501959619 2.69E-08 + 12 -135.1501959618 5.75E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 25.81 s + SCF energy in the final basis set = -135.1501959618 + Total energy in the final basis set = -135.1501959618 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.396 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.141 0.162 0.182 0.222 + 0.259 0.294 0.318 0.340 0.365 0.377 0.416 0.450 + 0.467 0.485 0.507 0.513 0.522 0.533 0.540 0.586 + 0.600 0.609 0.621 0.658 0.769 0.785 0.842 0.889 + 0.899 0.921 0.984 1.008 1.017 1.041 1.094 1.099 + 1.113 1.145 1.178 1.216 1.244 1.246 1.258 1.275 + 1.306 1.331 1.341 1.372 1.393 1.418 1.457 1.497 + 1.562 1.568 1.600 1.625 1.687 1.742 1.834 1.859 + 2.212 2.251 2.313 2.360 2.395 2.452 2.494 2.542 + 2.601 2.647 2.670 2.680 2.797 2.830 2.848 2.860 + 2.875 2.921 2.948 2.975 3.003 3.020 3.035 3.061 + 3.092 3.120 3.150 3.199 3.229 3.258 3.282 3.310 + 3.332 3.345 3.357 3.403 3.422 3.437 3.467 3.491 + 3.498 3.543 3.552 3.590 3.644 3.655 3.673 3.715 + 3.730 3.772 3.800 3.830 3.859 3.885 3.895 3.929 + 3.949 3.969 4.008 4.041 4.064 4.071 4.105 4.121 + 4.148 4.165 4.203 4.242 4.279 4.300 4.327 4.346 + 4.399 4.450 4.474 4.666 4.706 4.734 4.775 4.816 + 4.847 4.895 4.905 4.922 4.952 5.039 5.097 5.126 + 5.133 5.209 5.270 5.302 5.335 5.370 5.380 5.422 + 5.508 5.548 5.667 5.744 5.760 5.807 5.811 5.867 + 6.038 6.068 6.129 6.728 11.856 12.725 13.412 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.396 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.141 0.162 0.182 0.222 + 0.259 0.294 0.318 0.340 0.365 0.377 0.416 0.450 + 0.467 0.485 0.507 0.513 0.522 0.533 0.540 0.586 + 0.600 0.609 0.621 0.658 0.769 0.785 0.842 0.889 + 0.899 0.921 0.984 1.008 1.017 1.041 1.094 1.099 + 1.113 1.145 1.178 1.216 1.244 1.246 1.258 1.275 + 1.306 1.331 1.341 1.372 1.393 1.418 1.457 1.497 + 1.562 1.568 1.600 1.625 1.687 1.742 1.834 1.859 + 2.212 2.251 2.313 2.360 2.395 2.452 2.494 2.542 + 2.601 2.647 2.670 2.680 2.797 2.830 2.848 2.860 + 2.875 2.921 2.948 2.975 3.003 3.020 3.035 3.061 + 3.092 3.120 3.150 3.199 3.229 3.258 3.282 3.310 + 3.332 3.345 3.357 3.403 3.422 3.437 3.467 3.491 + 3.498 3.543 3.552 3.590 3.644 3.655 3.673 3.715 + 3.730 3.772 3.800 3.830 3.859 3.885 3.895 3.929 + 3.949 3.969 4.008 4.041 4.064 4.071 4.105 4.121 + 4.148 4.165 4.203 4.242 4.279 4.300 4.327 4.346 + 4.399 4.450 4.474 4.666 4.706 4.734 4.775 4.816 + 4.847 4.895 4.905 4.922 4.952 5.039 5.097 5.126 + 5.133 5.209 5.270 5.302 5.335 5.370 5.380 5.422 + 5.508 5.548 5.667 5.744 5.760 5.807 5.811 5.867 + 6.038 6.068 6.129 6.728 11.856 12.725 13.412 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323186 0.000000 + 2 C -0.125677 0.000000 + 3 N -0.424770 0.000000 + 4 H 0.096328 0.000000 + 5 H 0.102616 0.000000 + 6 H 0.100375 0.000000 + 7 H 0.113078 0.000000 + 8 H 0.117492 0.000000 + 9 H 0.172716 0.000000 + 10 H 0.171028 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0422 Y -0.6742 Z 0.3426 + Tot 1.2877 + Quadrupole Moments (Debye-Ang) + XX -24.4102 XY 2.1569 YY -20.1306 + XZ -0.1841 YZ -0.0028 ZZ -19.1816 + Octopole Moments (Debye-Ang^2) + XXX 3.6603 XXY -3.4698 XYY -1.9376 + YYY -1.2173 XXZ -0.8088 XYZ 0.8086 + YYZ 0.8614 XZZ -2.0126 YZZ 0.1979 + ZZZ 2.4632 + Hexadecapole Moments (Debye-Ang^3) + XXXX -184.0374 XXXY 18.6203 XXYY -36.6338 + XYYY 13.8187 YYYY -50.5952 XXXZ 18.0314 + XXYZ 0.2519 XYYZ 5.3288 YYYZ 1.3945 + XXZZ -36.1346 XYZZ 3.7615 YYZZ -19.5567 + XZZZ 13.2066 YZZZ 4.4939 ZZZZ -55.6381 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007774 0.0017285 -0.0012859 0.0002268 -0.0001186 0.0000826 + 2 -0.0032614 0.0043182 -0.0026444 0.0017682 -0.0001036 -0.0001763 + 3 -0.0059792 0.0042602 -0.0023409 0.0042024 -0.0000845 -0.0000744 + 7 8 9 10 + 1 -0.0001682 0.0002391 -0.0000150 0.0000880 + 2 0.0000294 0.0000280 0.0000137 0.0000283 + 3 0.0001271 -0.0001574 0.0000749 -0.0000283 + Max gradient component = 5.979E-03 + RMS gradient = 2.016E-03 + Gradient time: CPU 6.02 s wall 6.31 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2114122356 -0.3386998589 -0.1449760195 + 2 C -0.1101756101 0.3957827632 -0.3935622230 + 3 N -1.2017717211 0.0716296496 0.5226832766 + 4 H 1.0227157356 -1.3202156385 0.2909139128 + 5 H 1.8256198207 0.1984824118 0.5784670360 + 6 H 1.7973527905 -0.4557014205 -1.0557430718 + 7 H -0.4699473371 0.1695085980 -1.3979768268 + 8 H 0.0473160393 1.4741736767 -0.3678444998 + 9 H -1.3888854599 -0.9236227381 0.4908955841 + 10 H -0.9296396404 0.2770600896 1.4775005719 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150195962 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 30.000 30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014941 0.045015 0.070254 0.073893 0.080977 0.081794 + 0.115269 0.124513 0.156897 0.159964 0.160087 0.160504 + 0.186628 0.220455 0.287639 0.342915 0.347258 0.348100 + 0.348723 0.349726 0.368193 0.454211 0.456837 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000214 + Step Taken. Stepsize is 0.004975 + + Maximum Tolerance Cnvgd? + Gradient 0.000306 0.000300 NO + Displacement 0.002440 0.001200 NO + Energy change -0.000026 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005764 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2116444839 -0.3387920411 -0.1451028007 + 2 C -0.1101294307 0.3955109620 -0.3935760209 + 3 N -1.2015850879 0.0716342749 0.5227602227 + 4 H 1.0225528929 -1.3201239891 0.2910184010 + 5 H 1.8267332334 0.1981102138 0.5781633858 + 6 H 1.7967804816 -0.4554092519 -1.0561614516 + 7 H -0.4683496904 0.1692061240 -1.3986523852 + 8 H 0.0459369118 1.4740202527 -0.3669007175 + 9 H -1.3893568350 -0.9234472339 0.4911516624 + 10 H -0.9302301065 0.2776882214 1.4776574446 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8471611564 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532327 + N ( 3) 2.537354 1.461453 + H ( 4) 1.090399 2.166805 2.633911 + H ( 5) 1.090739 2.175932 3.031465 1.741894 + H ( 6) 1.089042 2.190751 3.429426 1.778216 1.760398 + H ( 7) 2.156810 1.090740 2.058879 2.701089 3.029198 2.374502 + H ( 8) 2.166646 1.090069 2.077136 3.032141 2.385860 2.695038 + H ( 9) 2.740775 2.039318 1.013136 2.452491 3.407154 3.572773 + H ( 10) 2.756996 2.046451 1.013864 2.788275 2.901081 3.793976 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741132 + H ( 9) 2.369284 2.923042 + H ( 10) 2.915178 2.405516 1.620715 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000038 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.13E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0731382369 3.47E-02 + 2 -134.9338021618 1.34E-02 + 3 -135.0985665431 3.98E-03 + 4 -135.1204570979 2.87E-03 + 5 -135.1498753183 2.90E-04 + 6 -135.1501820706 5.82E-05 + 7 -135.1501967607 8.51E-06 + 8 -135.1501971014 3.18E-06 + 9 -135.1501971406 8.66E-07 + 10 -135.1501971445 1.08E-07 + 11 -135.1501971446 2.69E-08 + 12 -135.1501971445 5.75E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 26.89 s + SCF energy in the final basis set = -135.1501971445 + Total energy in the final basis set = -135.1501971445 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.141 0.162 0.182 0.222 + 0.259 0.294 0.318 0.340 0.365 0.377 0.416 0.450 + 0.467 0.485 0.507 0.513 0.522 0.533 0.540 0.586 + 0.600 0.609 0.622 0.658 0.770 0.785 0.843 0.889 + 0.899 0.921 0.984 1.008 1.017 1.041 1.094 1.099 + 1.113 1.145 1.178 1.216 1.244 1.246 1.258 1.275 + 1.307 1.331 1.341 1.372 1.393 1.419 1.457 1.497 + 1.562 1.568 1.600 1.625 1.687 1.742 1.834 1.859 + 2.212 2.251 2.313 2.361 2.395 2.451 2.494 2.542 + 2.601 2.648 2.670 2.680 2.797 2.830 2.848 2.860 + 2.875 2.921 2.948 2.975 3.003 3.020 3.035 3.061 + 3.092 3.120 3.150 3.198 3.229 3.258 3.282 3.311 + 3.332 3.345 3.356 3.403 3.422 3.437 3.467 3.491 + 3.499 3.543 3.552 3.590 3.645 3.655 3.673 3.715 + 3.730 3.772 3.800 3.831 3.860 3.885 3.895 3.930 + 3.949 3.969 4.008 4.041 4.064 4.071 4.106 4.121 + 4.148 4.165 4.203 4.242 4.279 4.300 4.327 4.347 + 4.399 4.450 4.473 4.666 4.706 4.734 4.775 4.816 + 4.847 4.896 4.905 4.922 4.952 5.039 5.097 5.126 + 5.133 5.208 5.270 5.303 5.335 5.370 5.380 5.422 + 5.508 5.548 5.667 5.743 5.760 5.807 5.811 5.867 + 6.038 6.069 6.129 6.728 11.854 12.727 13.413 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.141 0.162 0.182 0.222 + 0.259 0.294 0.318 0.340 0.365 0.377 0.416 0.450 + 0.467 0.485 0.507 0.513 0.522 0.533 0.540 0.586 + 0.600 0.609 0.622 0.658 0.770 0.785 0.843 0.889 + 0.899 0.921 0.984 1.008 1.017 1.041 1.094 1.099 + 1.113 1.145 1.178 1.216 1.244 1.246 1.258 1.275 + 1.307 1.331 1.341 1.372 1.393 1.419 1.457 1.497 + 1.562 1.568 1.600 1.625 1.687 1.742 1.834 1.859 + 2.212 2.251 2.313 2.361 2.395 2.451 2.494 2.542 + 2.601 2.648 2.670 2.680 2.797 2.830 2.848 2.860 + 2.875 2.921 2.948 2.975 3.003 3.020 3.035 3.061 + 3.092 3.120 3.150 3.198 3.229 3.258 3.282 3.311 + 3.332 3.345 3.356 3.403 3.422 3.437 3.467 3.491 + 3.499 3.543 3.552 3.590 3.645 3.655 3.673 3.715 + 3.730 3.772 3.800 3.831 3.860 3.885 3.895 3.930 + 3.949 3.969 4.008 4.041 4.064 4.071 4.106 4.121 + 4.148 4.165 4.203 4.242 4.279 4.300 4.327 4.347 + 4.399 4.450 4.473 4.666 4.706 4.734 4.775 4.816 + 4.847 4.896 4.905 4.922 4.952 5.039 5.097 5.126 + 5.133 5.208 5.270 5.303 5.335 5.370 5.380 5.422 + 5.508 5.548 5.667 5.743 5.760 5.807 5.811 5.867 + 6.038 6.069 6.129 6.728 11.854 12.727 13.413 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323061 0.000000 + 2 C -0.125666 0.000000 + 3 N -0.424927 0.000000 + 4 H 0.096313 0.000000 + 5 H 0.102532 0.000000 + 6 H 0.100369 0.000000 + 7 H 0.113040 0.000000 + 8 H 0.117543 0.000000 + 9 H 0.172688 0.000000 + 10 H 0.171170 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0400 Y -0.6734 Z 0.3433 + Tot 1.2857 + Quadrupole Moments (Debye-Ang) + XX -24.4082 XY 2.1556 YY -20.1321 + XZ -0.1882 YZ -0.0007 ZZ -19.1778 + Octopole Moments (Debye-Ang^2) + XXX 3.6447 XXY -3.4654 XYY -1.9460 + YYY -1.2100 XXZ -0.7988 XYZ 0.8055 + YYZ 0.8654 XZZ -2.0174 YZZ 0.2013 + ZZZ 2.4629 + Hexadecapole Moments (Debye-Ang^3) + XXXX -184.0346 XXXY 18.6342 XXYY -36.6384 + XYYY 13.8202 YYYY -50.5890 XXXZ 18.0328 + XXYZ 0.2489 XYYZ 5.3320 YYYZ 1.3912 + XXZZ -36.1343 XYZZ 3.7608 YYZZ -19.5579 + XZZZ 13.2012 YZZZ 4.4920 ZZZZ -55.6334 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007732 0.0016485 -0.0011420 0.0001794 0.0000133 -0.0000135 + 2 -0.0034156 0.0042090 -0.0025106 0.0017915 -0.0000633 -0.0000904 + 3 -0.0061954 0.0041299 -0.0022037 0.0042382 0.0000055 0.0000183 + 7 8 9 10 + 1 -0.0000015 0.0000701 -0.0000188 0.0000377 + 2 0.0000016 -0.0000047 0.0000493 0.0000332 + 3 -0.0000060 -0.0000445 0.0000415 0.0000162 + Max gradient component = 6.195E-03 + RMS gradient = 2.015E-03 + Gradient time: CPU 5.92 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2116444839 -0.3387920411 -0.1451028007 + 2 C -0.1101294307 0.3955109620 -0.3935760209 + 3 N -1.2015850879 0.0716342749 0.5227602227 + 4 H 1.0225528929 -1.3201239891 0.2910184010 + 5 H 1.8267332334 0.1981102138 0.5781633858 + 6 H 1.7967804816 -0.4554092519 -1.0561614516 + 7 H -0.4683496904 0.1692061240 -1.3986523852 + 8 H 0.0459369118 1.4740202527 -0.3669007175 + 9 H -1.3893568350 -0.9234472339 0.4911516624 + 10 H -0.9302301065 0.2776882214 1.4776574446 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150197144 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 30.000 30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014529 0.044982 0.062158 0.074612 0.080947 0.081818 + 0.115435 0.127066 0.155826 0.159991 0.160090 0.160529 + 0.187838 0.220296 0.287617 0.345485 0.347420 0.348104 + 0.348784 0.350455 0.368905 0.454121 0.456725 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001401 + + Maximum Tolerance Cnvgd? + Gradient 0.000050 0.000300 YES + Displacement 0.000768 0.001200 YES + Energy change -0.000001 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532327 + N ( 3) 2.537354 1.461453 + H ( 4) 1.090399 2.166805 2.633911 + H ( 5) 1.090739 2.175932 3.031465 1.741894 + H ( 6) 1.089042 2.190751 3.429426 1.778216 1.760398 + H ( 7) 2.156810 1.090740 2.058879 2.701089 3.029198 2.374502 + H ( 8) 2.166646 1.090069 2.077136 3.032141 2.385860 2.695038 + H ( 9) 2.740775 2.039318 1.013136 2.452491 3.407154 3.572773 + H ( 10) 2.756996 2.046451 1.013864 2.788275 2.901081 3.793976 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741132 + H ( 9) 2.369284 2.923042 + H ( 10) 2.915178 2.405516 1.620715 + + Final energy is -135.150197144487 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2116444839 -0.3387920411 -0.1451028007 + 2 C -0.1101294307 0.3955109620 -0.3935760209 + 3 N -1.2015850879 0.0716342749 0.5227602227 + 4 H 1.0225528929 -1.3201239891 0.2910184010 + 5 H 1.8267332334 0.1981102138 0.5781633858 + 6 H 1.7967804816 -0.4554092519 -1.0561614516 + 7 H -0.4683496904 0.1692061240 -1.3986523852 + 8 H 0.0459369118 1.4740202527 -0.3669007175 + 9 H -1.3893568350 -0.9234472339 0.4911516624 + 10 H -0.9302301065 0.2776882214 1.4776574446 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090069 +H 1 1.090740 2 105.952924 +N 1 1.461453 2 108.110074 3 114.016676 0 +H 4 1.013136 1 109.664821 2 -177.955943 0 +H 4 1.013864 1 110.219187 2 65.498726 0 +C 1 1.532327 2 110.283133 3 -118.372178 0 +H 7 1.089042 1 112.279663 2 84.583300 0 +H 7 1.090399 1 110.276107 2 -153.197386 0 +H 7 1.090739 1 110.981877 2 -36.047177 0 +$end + +PES scan, value: 30.0000 energy: -135.1501971445 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532327 + N ( 3) 2.537354 1.461453 + H ( 4) 1.090399 2.166805 2.633911 + H ( 5) 1.090739 2.175932 3.031465 1.741894 + H ( 6) 1.089042 2.190751 3.429426 1.778216 1.760398 + H ( 7) 2.156810 1.090740 2.058879 2.701089 3.029198 2.374502 + H ( 8) 2.166646 1.090069 2.077136 3.032141 2.385860 2.695038 + H ( 9) 2.740775 2.039318 1.013136 2.452491 3.407154 3.572773 + H ( 10) 2.756996 2.046451 1.013864 2.788275 2.901081 3.793976 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741132 + H ( 9) 2.369284 2.923042 + H ( 10) 2.915178 2.405516 1.620715 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000038 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0731382407 3.47E-02 + 2 -134.9338021656 1.34E-02 + 3 -135.0985665468 3.98E-03 + 4 -135.1204571016 2.87E-03 + 5 -135.1498753221 2.90E-04 + 6 -135.1501820743 5.82E-05 + 7 -135.1501967645 8.51E-06 + 8 -135.1501971051 3.18E-06 + 9 -135.1501971444 8.66E-07 + 10 -135.1501971483 1.08E-07 + 11 -135.1501971483 2.69E-08 + 12 -135.1501971482 5.75E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 24.68 s + SCF energy in the final basis set = -135.1501971482 + Total energy in the final basis set = -135.1501971482 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.141 0.162 0.182 0.222 + 0.259 0.294 0.318 0.340 0.365 0.377 0.416 0.450 + 0.467 0.485 0.507 0.513 0.522 0.533 0.540 0.586 + 0.600 0.609 0.622 0.658 0.770 0.785 0.843 0.889 + 0.899 0.921 0.984 1.008 1.017 1.041 1.094 1.099 + 1.113 1.145 1.178 1.216 1.244 1.246 1.258 1.275 + 1.307 1.331 1.341 1.372 1.393 1.419 1.457 1.497 + 1.562 1.568 1.600 1.625 1.687 1.742 1.834 1.859 + 2.212 2.251 2.313 2.361 2.395 2.451 2.494 2.542 + 2.601 2.648 2.670 2.680 2.797 2.830 2.848 2.860 + 2.875 2.921 2.948 2.975 3.003 3.020 3.035 3.061 + 3.092 3.120 3.150 3.198 3.229 3.258 3.282 3.311 + 3.332 3.345 3.356 3.403 3.422 3.437 3.467 3.491 + 3.499 3.543 3.552 3.590 3.645 3.655 3.673 3.715 + 3.730 3.772 3.800 3.831 3.860 3.885 3.895 3.930 + 3.949 3.969 4.008 4.041 4.064 4.071 4.106 4.121 + 4.148 4.165 4.203 4.242 4.279 4.300 4.327 4.347 + 4.399 4.450 4.473 4.666 4.706 4.734 4.775 4.816 + 4.847 4.896 4.905 4.922 4.952 5.039 5.097 5.126 + 5.133 5.208 5.270 5.303 5.335 5.370 5.380 5.422 + 5.508 5.548 5.667 5.743 5.760 5.807 5.811 5.867 + 6.038 6.069 6.129 6.728 11.854 12.727 13.413 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.141 0.162 0.182 0.222 + 0.259 0.294 0.318 0.340 0.365 0.377 0.416 0.450 + 0.467 0.485 0.507 0.513 0.522 0.533 0.540 0.586 + 0.600 0.609 0.622 0.658 0.770 0.785 0.843 0.889 + 0.899 0.921 0.984 1.008 1.017 1.041 1.094 1.099 + 1.113 1.145 1.178 1.216 1.244 1.246 1.258 1.275 + 1.307 1.331 1.341 1.372 1.393 1.419 1.457 1.497 + 1.562 1.568 1.600 1.625 1.687 1.742 1.834 1.859 + 2.212 2.251 2.313 2.361 2.395 2.451 2.494 2.542 + 2.601 2.648 2.670 2.680 2.797 2.830 2.848 2.860 + 2.875 2.921 2.948 2.975 3.003 3.020 3.035 3.061 + 3.092 3.120 3.150 3.198 3.229 3.258 3.282 3.311 + 3.332 3.345 3.356 3.403 3.422 3.437 3.467 3.491 + 3.499 3.543 3.552 3.590 3.645 3.655 3.673 3.715 + 3.730 3.772 3.800 3.831 3.860 3.885 3.895 3.930 + 3.949 3.969 4.008 4.041 4.064 4.071 4.106 4.121 + 4.148 4.165 4.203 4.242 4.279 4.300 4.327 4.347 + 4.399 4.450 4.473 4.666 4.706 4.734 4.775 4.816 + 4.847 4.896 4.905 4.922 4.952 5.039 5.097 5.126 + 5.133 5.208 5.270 5.303 5.335 5.370 5.380 5.422 + 5.508 5.548 5.667 5.743 5.760 5.807 5.811 5.867 + 6.038 6.069 6.129 6.728 11.854 12.727 13.413 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323061 0.000000 + 2 C -0.125666 0.000000 + 3 N -0.424927 0.000000 + 4 H 0.096313 0.000000 + 5 H 0.102532 0.000000 + 6 H 0.100369 0.000000 + 7 H 0.113040 0.000000 + 8 H 0.117543 0.000000 + 9 H 0.172688 0.000000 + 10 H 0.171170 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0400 Y -0.6734 Z 0.3433 + Tot 1.2857 + Quadrupole Moments (Debye-Ang) + XX -24.4082 XY 2.1556 YY -20.1321 + XZ -0.1882 YZ -0.0007 ZZ -19.1778 + Octopole Moments (Debye-Ang^2) + XXX 3.6447 XXY -3.4654 XYY -1.9460 + YYY -1.2100 XXZ -0.7988 XYZ 0.8055 + YYZ 0.8654 XZZ -2.0174 YZZ 0.2013 + ZZZ 2.4629 + Hexadecapole Moments (Debye-Ang^3) + XXXX -184.0346 XXXY 18.6342 XXYY -36.6384 + XYYY 13.8202 YYYY -50.5890 XXXZ 18.0328 + XXYZ 0.2489 XYYZ 5.3320 YYYZ 1.3912 + XXZZ -36.1343 XYZZ 3.7608 YYZZ -19.5579 + XZZZ 13.2012 YZZZ 4.4920 ZZZZ -55.6334 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007732 0.0016485 -0.0011420 0.0001794 0.0000133 -0.0000135 + 2 -0.0034156 0.0042090 -0.0025106 0.0017915 -0.0000633 -0.0000904 + 3 -0.0061954 0.0041299 -0.0022037 0.0042382 0.0000055 0.0000183 + 7 8 9 10 + 1 -0.0000015 0.0000701 -0.0000188 0.0000377 + 2 0.0000016 -0.0000047 0.0000493 0.0000332 + 3 -0.0000060 -0.0000445 0.0000415 0.0000162 + Max gradient component = 6.195E-03 + RMS gradient = 2.015E-03 + Gradient time: CPU 6.00 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2116444839 -0.3387920411 -0.1451028007 + 2 C -0.1101294307 0.3955109620 -0.3935760209 + 3 N -1.2015850879 0.0716342749 0.5227602227 + 4 H 1.0225528929 -1.3201239891 0.2910184010 + 5 H 1.8267332334 0.1981102138 0.5781633858 + 6 H 1.7967804816 -0.4554092519 -1.0561614516 + 7 H -0.4683496904 0.1692061240 -1.3986523852 + 8 H 0.0459369118 1.4740202527 -0.3669007175 + 9 H -1.3893568350 -0.9234472339 0.4911516624 + 10 H -0.9302301065 0.2776882214 1.4776574446 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150197148 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 30.000 40.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053984 0.072076 0.075699 0.081129 + 0.082194 0.115066 0.136420 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220088 0.292096 0.347272 0.347273 + 0.347666 0.348047 0.349236 0.367831 0.453316 0.454514 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01417140 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01587153 + Step Taken. Stepsize is 0.171952 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171951 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.276828 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2127181908 -0.3345559126 -0.1250640174 + 2 C -0.1185996786 0.3691140240 -0.4089399294 + 3 N -1.2011149830 0.0861911086 0.5311217053 + 4 H 1.0331003151 -1.3578142415 0.2060463396 + 5 H 1.8185831504 0.1892259508 0.6153848385 + 6 H 1.8007152959 -0.4168213958 -1.0380419342 + 7 H -0.4408101738 0.1511433977 -1.4279396302 + 8 H 0.0146206666 1.4499496156 -0.3608503841 + 9 H -1.4001149665 -0.9071802323 0.5331617915 + 10 H -0.9151009637 0.3191452182 1.4754789609 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8322709617 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532366 + N ( 3) 2.536572 1.461369 + H ( 4) 1.090392 2.164925 2.680027 + H ( 5) 1.090727 2.198699 3.022630 1.782659 + H ( 6) 1.089053 2.167310 3.424366 1.738521 1.761089 + H ( 7) 2.160450 1.090730 2.102428 2.668197 3.046553 2.345003 + H ( 8) 2.162289 1.090076 2.033092 3.040100 2.407642 2.670872 + H ( 9) 2.754643 2.039305 1.013110 2.496119 3.401306 3.599229 + H ( 10) 2.741656 2.046447 1.013845 2.866904 2.868740 3.772942 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741549 + H ( 9) 2.426156 2.890812 + H ( 10) 2.946696 2.348448 1.620825 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22284 Cartesian) + Smallest overlap matrix eigenvalue = 8.39E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0737114086 3.47E-02 + 2 -134.9339028902 1.34E-02 + 3 -135.0985458542 3.98E-03 + 4 -135.1204293119 2.87E-03 + 5 -135.1499136376 2.89E-04 + 6 -135.1502187580 5.83E-05 + 7 -135.1502334969 8.48E-06 + 8 -135.1502338355 3.12E-06 + 9 -135.1502338732 8.74E-07 + 10 -135.1502338771 1.09E-07 + 11 -135.1502338772 2.78E-08 + 12 -135.1502338771 6.24E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.02 s wall 25.19 s + SCF energy in the final basis set = -135.1502338771 + Total energy in the final basis set = -135.1502338771 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.481 -0.472 -0.420 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.118 0.142 0.165 0.181 0.220 + 0.258 0.293 0.315 0.341 0.365 0.375 0.418 0.450 + 0.467 0.485 0.505 0.514 0.525 0.533 0.543 0.586 + 0.598 0.611 0.627 0.658 0.770 0.786 0.836 0.881 + 0.892 0.924 0.980 1.013 1.019 1.041 1.095 1.098 + 1.119 1.149 1.180 1.209 1.235 1.241 1.254 1.285 + 1.317 1.328 1.337 1.369 1.394 1.424 1.459 1.501 + 1.560 1.574 1.594 1.626 1.687 1.739 1.818 1.868 + 2.222 2.244 2.320 2.360 2.398 2.447 2.487 2.540 + 2.599 2.654 2.672 2.676 2.795 2.827 2.844 2.858 + 2.876 2.930 2.952 2.973 3.005 3.012 3.021 3.068 + 3.090 3.124 3.155 3.196 3.228 3.263 3.282 3.317 + 3.326 3.345 3.347 3.397 3.425 3.435 3.472 3.491 + 3.500 3.528 3.561 3.601 3.641 3.654 3.687 3.713 + 3.720 3.785 3.795 3.828 3.854 3.886 3.903 3.915 + 3.933 3.973 4.007 4.040 4.064 4.076 4.107 4.115 + 4.146 4.161 4.202 4.243 4.274 4.306 4.319 4.353 + 4.390 4.451 4.461 4.664 4.702 4.725 4.777 4.833 + 4.857 4.891 4.905 4.917 4.954 5.039 5.099 5.125 + 5.150 5.202 5.269 5.302 5.338 5.361 5.384 5.416 + 5.512 5.550 5.666 5.728 5.760 5.799 5.826 5.871 + 6.035 6.071 6.137 6.726 11.877 12.733 13.398 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.481 -0.472 -0.420 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.118 0.142 0.165 0.181 0.220 + 0.258 0.293 0.315 0.341 0.365 0.375 0.418 0.450 + 0.467 0.485 0.505 0.514 0.525 0.533 0.543 0.586 + 0.598 0.611 0.627 0.658 0.770 0.786 0.836 0.881 + 0.892 0.924 0.980 1.013 1.019 1.041 1.095 1.098 + 1.119 1.149 1.180 1.209 1.235 1.241 1.254 1.285 + 1.317 1.328 1.337 1.369 1.394 1.424 1.459 1.501 + 1.560 1.574 1.594 1.626 1.687 1.739 1.818 1.868 + 2.222 2.244 2.320 2.360 2.398 2.447 2.487 2.540 + 2.599 2.654 2.672 2.676 2.795 2.827 2.844 2.858 + 2.876 2.930 2.952 2.973 3.005 3.012 3.021 3.068 + 3.090 3.124 3.155 3.196 3.228 3.263 3.282 3.317 + 3.326 3.345 3.347 3.397 3.425 3.435 3.472 3.491 + 3.500 3.528 3.561 3.601 3.641 3.654 3.687 3.713 + 3.720 3.785 3.795 3.828 3.854 3.886 3.903 3.915 + 3.933 3.973 4.007 4.040 4.064 4.076 4.107 4.115 + 4.146 4.161 4.202 4.243 4.274 4.306 4.319 4.353 + 4.390 4.451 4.461 4.664 4.702 4.725 4.777 4.833 + 4.857 4.891 4.905 4.917 4.954 5.039 5.099 5.125 + 5.150 5.202 5.269 5.302 5.338 5.361 5.384 5.416 + 5.512 5.550 5.666 5.728 5.760 5.799 5.826 5.871 + 6.035 6.071 6.137 6.726 11.877 12.733 13.398 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320018 0.000000 + 2 C -0.130132 0.000000 + 3 N -0.422970 0.000000 + 4 H 0.096452 0.000000 + 5 H 0.105650 0.000000 + 6 H 0.095931 0.000000 + 7 H 0.116194 0.000000 + 8 H 0.116175 0.000000 + 9 H 0.169969 0.000000 + 10 H 0.172748 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0439 Y -0.6704 Z 0.3324 + Tot 1.2844 + Quadrupole Moments (Debye-Ang) + XX -24.4283 XY 2.1329 YY -20.1448 + XZ -0.1703 YZ 0.1263 ZZ -19.1356 + Octopole Moments (Debye-Ang^2) + XXX 3.7745 XXY -3.3923 XYY -1.8612 + YYY -1.3319 XXZ -0.6328 XYZ 0.9218 + YYZ 0.8201 XZZ -2.0880 YZZ 0.4010 + ZZZ 2.1909 + Hexadecapole Moments (Debye-Ang^3) + XXXX -183.9527 XXXY 19.3490 XXYY -36.6141 + XYYY 13.8730 YYYY -49.8164 XXXZ 18.2376 + XXYZ 0.0924 XYYZ 5.1530 YYYZ 1.3519 + XXZZ -36.4431 XYZZ 4.0087 YYZZ -19.6322 + XZZZ 13.2006 YZZZ 4.2699 ZZZZ -56.1345 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008226 -0.0030630 0.0018600 -0.0002081 0.0027862 -0.0024281 + 2 0.0015366 -0.0060255 0.0039777 -0.0004569 0.0021366 -0.0028333 + 3 0.0057791 -0.0065114 0.0026305 -0.0025636 -0.0012908 0.0003517 + 7 8 9 10 + 1 0.0036775 -0.0033427 0.0005517 -0.0006561 + 2 0.0022918 -0.0009065 0.0005084 -0.0002288 + 3 -0.0026667 0.0041575 -0.0007430 0.0008567 + Max gradient component = 6.511E-03 + RMS gradient = 2.847E-03 + Gradient time: CPU 6.01 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2127181908 -0.3345559126 -0.1250640174 + 2 C -0.1185996786 0.3691140240 -0.4089399294 + 3 N -1.2011149830 0.0861911086 0.5311217053 + 4 H 1.0331003151 -1.3578142415 0.2060463396 + 5 H 1.8185831504 0.1892259508 0.6153848385 + 6 H 1.8007152959 -0.4168213958 -1.0380419342 + 7 H -0.4408101738 0.1511433977 -1.4279396302 + 8 H 0.0146206666 1.4499496156 -0.3608503841 + 9 H -1.4001149665 -0.9071802323 0.5331617915 + 10 H -0.9151009637 0.3191452182 1.4754789609 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150233877 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 39.852 40.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.952235 0.045006 0.063869 0.072083 0.076050 0.081132 + 0.082196 0.115072 0.145808 0.160000 0.164556 0.220090 + 0.292501 0.347273 0.347629 0.347778 0.348572 0.350837 + 0.367891 0.453406 0.454635 1.053146 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00006718 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00075695 + Step Taken. Stepsize is 0.090609 + + Maximum Tolerance Cnvgd? + Gradient 0.009330 0.000300 NO + Displacement 0.065693 0.001200 NO + Energy change -0.000037 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079256 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2116192774 -0.3347783584 -0.1273146980 + 2 C -0.1179962590 0.3701646295 -0.4082228242 + 3 N -1.2010802999 0.0846755627 0.5309414951 + 4 H 1.0347274116 -1.3608354103 0.1979720879 + 5 H 1.8034913547 0.1833466291 0.6253447212 + 6 H 1.8126724042 -0.4024686672 -1.0349003828 + 7 H -0.4578004904 0.1456127016 -1.4188351029 + 8 H 0.0306603157 1.4508983326 -0.3748331163 + 9 H -1.4037895237 -0.9084086758 0.5380915261 + 10 H -0.9085073374 0.3201907889 1.4721140344 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8473436769 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.530925 + N ( 3) 2.535816 1.461713 + H ( 4) 1.090823 2.166242 2.683134 + H ( 5) 1.088698 2.189812 3.007673 1.777117 + H ( 6) 1.090669 2.171904 3.431017 1.744603 1.760590 + H ( 7) 2.164662 1.089600 2.087536 2.666663 3.048530 2.367033 + H ( 8) 2.155127 1.091421 2.050409 3.040083 2.397910 2.654473 + H ( 9) 2.759018 2.045367 1.013587 2.503345 3.389129 3.616062 + H ( 10) 2.735342 2.040361 1.013347 2.868004 2.844412 3.769904 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741351 + H ( 9) 2.415661 2.908162 + H ( 10) 2.931075 2.360455 1.620851 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000040 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22284 Cartesian) + Smallest overlap matrix eigenvalue = 8.43E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0744132355 3.47E-02 + 2 -134.9344328467 1.34E-02 + 3 -135.0990784348 3.98E-03 + 4 -135.1209834032 2.87E-03 + 5 -135.1504798465 2.89E-04 + 6 -135.1507846579 5.83E-05 + 7 -135.1507994178 8.48E-06 + 8 -135.1507997565 3.12E-06 + 9 -135.1507997942 8.73E-07 + 10 -135.1507997981 1.08E-07 + 11 -135.1507997982 2.70E-08 + 12 -135.1507997981 5.83E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.22 s wall 25.50 s + SCF energy in the final basis set = -135.1507997981 + Total energy in the final basis set = -135.1507997981 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.569 -0.504 + -0.481 -0.473 -0.420 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.118 0.143 0.165 0.180 0.220 + 0.259 0.293 0.314 0.343 0.365 0.373 0.419 0.450 + 0.467 0.485 0.506 0.513 0.525 0.533 0.544 0.586 + 0.598 0.613 0.627 0.660 0.768 0.786 0.833 0.880 + 0.889 0.926 0.981 1.012 1.019 1.042 1.095 1.098 + 1.119 1.151 1.184 1.209 1.235 1.241 1.253 1.287 + 1.315 1.328 1.337 1.369 1.398 1.423 1.459 1.499 + 1.562 1.574 1.595 1.626 1.687 1.742 1.824 1.869 + 2.224 2.245 2.322 2.355 2.398 2.446 2.488 2.541 + 2.600 2.652 2.675 2.676 2.795 2.826 2.845 2.858 + 2.876 2.926 2.951 2.973 3.005 3.010 3.026 3.067 + 3.091 3.126 3.153 3.197 3.227 3.264 3.279 3.321 + 3.323 3.342 3.349 3.398 3.425 3.436 3.470 3.491 + 3.500 3.530 3.558 3.605 3.641 3.656 3.685 3.718 + 3.723 3.784 3.798 3.826 3.854 3.889 3.901 3.918 + 3.934 3.972 4.007 4.039 4.066 4.075 4.106 4.112 + 4.151 4.163 4.201 4.245 4.275 4.306 4.319 4.353 + 4.391 4.452 4.466 4.667 4.701 4.732 4.775 4.825 + 4.857 4.888 4.908 4.913 4.954 5.037 5.102 5.124 + 5.153 5.204 5.268 5.300 5.337 5.361 5.380 5.421 + 5.512 5.550 5.667 5.739 5.761 5.797 5.823 5.871 + 6.036 6.070 6.134 6.726 11.909 12.731 13.402 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.569 -0.504 + -0.481 -0.473 -0.420 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.118 0.143 0.165 0.180 0.220 + 0.259 0.293 0.314 0.343 0.365 0.373 0.419 0.450 + 0.467 0.485 0.506 0.513 0.525 0.533 0.544 0.586 + 0.598 0.613 0.627 0.660 0.768 0.786 0.833 0.880 + 0.889 0.926 0.981 1.012 1.019 1.042 1.095 1.098 + 1.119 1.151 1.184 1.209 1.235 1.241 1.253 1.287 + 1.315 1.328 1.337 1.369 1.398 1.423 1.459 1.499 + 1.562 1.574 1.595 1.626 1.687 1.742 1.824 1.869 + 2.224 2.245 2.322 2.355 2.398 2.446 2.488 2.541 + 2.600 2.652 2.675 2.676 2.795 2.826 2.845 2.858 + 2.876 2.926 2.951 2.973 3.005 3.010 3.026 3.067 + 3.091 3.126 3.153 3.197 3.227 3.264 3.279 3.321 + 3.323 3.342 3.349 3.398 3.425 3.436 3.470 3.491 + 3.500 3.530 3.558 3.605 3.641 3.656 3.685 3.718 + 3.723 3.784 3.798 3.826 3.854 3.889 3.901 3.918 + 3.934 3.972 4.007 4.039 4.066 4.075 4.106 4.112 + 4.151 4.163 4.201 4.245 4.275 4.306 4.319 4.353 + 4.391 4.452 4.466 4.667 4.701 4.732 4.775 4.825 + 4.857 4.888 4.908 4.913 4.954 5.037 5.102 5.124 + 5.153 5.204 5.268 5.300 5.337 5.361 5.380 5.421 + 5.512 5.550 5.667 5.739 5.761 5.797 5.823 5.871 + 6.036 6.070 6.134 6.726 11.909 12.731 13.402 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320182 0.000000 + 2 C -0.129706 0.000000 + 3 N -0.422753 0.000000 + 4 H 0.096518 0.000000 + 5 H 0.105805 0.000000 + 6 H 0.095950 0.000000 + 7 H 0.116063 0.000000 + 8 H 0.115769 0.000000 + 9 H 0.171184 0.000000 + 10 H 0.171352 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0456 Y -0.6713 Z 0.3332 + Tot 1.2864 + Quadrupole Moments (Debye-Ang) + XX -24.3982 XY 2.1702 YY -20.1384 + XZ -0.1557 YZ 0.0941 ZZ -19.1737 + Octopole Moments (Debye-Ang^2) + XXX 3.7226 XXY -3.4468 XYY -1.8507 + YYY -1.3249 XXZ -0.7009 XYZ 0.9243 + YYZ 0.8170 XZZ -2.0470 YZZ 0.3984 + ZZZ 2.2357 + Hexadecapole Moments (Debye-Ang^3) + XXXX -183.7583 XXXY 19.2665 XXYY -36.5822 + XYYY 13.8623 YYYY -49.8009 XXXZ 18.1447 + XXYZ 0.0286 XYYZ 5.1410 YYYZ 1.3333 + XXZZ -36.3871 XYZZ 4.0339 YYZZ -19.6123 + XZZZ 13.3551 YZZZ 4.2955 ZZZZ -56.3215 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006687 -0.0017345 0.0004712 -0.0001495 0.0015482 -0.0013178 + 2 0.0024960 -0.0040958 0.0012287 -0.0004924 0.0013503 -0.0026390 + 3 0.0059568 -0.0041483 0.0008578 -0.0017350 -0.0019792 -0.0005028 + 7 8 9 10 + 1 0.0018956 -0.0011319 -0.0003352 0.0000850 + 2 0.0021323 0.0000239 -0.0000097 0.0000057 + 3 -0.0011546 0.0027978 0.0000561 -0.0001486 + Max gradient component = 5.957E-03 + RMS gradient = 2.006E-03 + Gradient time: CPU 6.00 s wall 6.28 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2116192774 -0.3347783584 -0.1273146980 + 2 C -0.1179962590 0.3701646295 -0.4082228242 + 3 N -1.2010802999 0.0846755627 0.5309414951 + 4 H 1.0347274116 -1.3608354103 0.1979720879 + 5 H 1.8034913547 0.1833466291 0.6253447212 + 6 H 1.8126724042 -0.4024686672 -1.0349003828 + 7 H -0.4578004904 0.1456127016 -1.4188351029 + 8 H 0.0306603157 1.4508983326 -0.3748331163 + 9 H -1.4037895237 -0.9084086758 0.5380915261 + 10 H -0.9085073374 0.3201907889 1.4721140344 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150799798 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 40.000 40.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.021279 0.045018 0.072076 0.075423 0.081143 0.082206 + 0.115065 0.143351 0.159634 0.160000 0.198974 0.220703 + 0.291769 0.347272 0.347647 0.347816 0.348796 0.363293 + 0.371418 0.453802 0.457866 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00106610 + Step Taken. Stepsize is 0.217238 + + Maximum Tolerance Cnvgd? + Gradient 0.003598 0.000300 NO + Displacement 0.160137 0.001200 NO + Energy change -0.000566 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.174054 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2070145222 -0.3395551876 -0.1381913065 + 2 C -0.1165166581 0.3753388154 -0.4072562328 + 3 N -1.1957362892 0.0874420102 0.5349890380 + 4 H 1.0313886566 -1.3685227765 0.1797432659 + 5 H 1.7664536764 0.1589690633 0.6504308436 + 6 H 1.8379628651 -0.3676337517 -1.0283002272 + 7 H -0.4861785464 0.1283614844 -1.4016061295 + 8 H 0.0510458893 1.4542970529 -0.4084936570 + 9 H -1.3872005502 -0.9075209114 0.5433607444 + 10 H -0.9042367127 0.3272217339 1.4756814017 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9205889023 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528137 + N ( 3) 2.531543 1.461310 + H ( 4) 1.091193 2.168711 2.684421 + H ( 5) 1.087853 2.170506 2.965301 1.759289 + H ( 6) 1.091411 2.181214 3.443007 1.764004 1.760841 + H ( 7) 2.163808 1.089210 2.062898 2.654117 3.047318 2.405619 + H ( 8) 2.151100 1.091893 2.076757 3.045555 2.396209 2.626150 + H ( 9) 2.741724 2.040598 1.013252 2.488838 3.330826 3.628123 + H ( 10) 2.739810 2.041635 1.013592 2.881259 2.800345 3.777884 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741547 + H ( 9) 2.380712 2.924511 + H ( 10) 2.914293 2.394364 1.620822 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.48E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0780714959 3.48E-02 + 2 -134.9349735122 1.34E-02 + 3 -135.0995924744 3.98E-03 + 4 -135.1215731750 2.87E-03 + 5 -135.1511216093 2.89E-04 + 6 -135.1514261351 5.84E-05 + 7 -135.1514409136 8.47E-06 + 8 -135.1514412512 3.12E-06 + 9 -135.1514412890 8.70E-07 + 10 -135.1514412929 1.07E-07 + 11 -135.1514412930 2.62E-08 + 12 -135.1514412929 5.28E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 25.74 s + SCF energy in the final basis set = -135.1514412929 + Total energy in the final basis set = -135.1514412929 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.569 -0.505 + -0.479 -0.474 -0.422 -0.398 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.178 0.219 + 0.259 0.292 0.311 0.346 0.365 0.372 0.418 0.450 + 0.468 0.485 0.505 0.514 0.525 0.534 0.546 0.586 + 0.598 0.615 0.628 0.665 0.764 0.786 0.828 0.876 + 0.884 0.930 0.980 1.011 1.019 1.044 1.095 1.099 + 1.120 1.152 1.188 1.208 1.231 1.241 1.253 1.294 + 1.311 1.327 1.341 1.369 1.407 1.423 1.458 1.493 + 1.565 1.570 1.600 1.624 1.688 1.747 1.840 1.870 + 2.225 2.252 2.322 2.347 2.402 2.440 2.488 2.544 + 2.603 2.653 2.673 2.680 2.794 2.821 2.843 2.860 + 2.881 2.918 2.946 2.974 2.999 3.009 3.043 3.071 + 3.095 3.126 3.147 3.202 3.225 3.267 3.270 3.313 + 3.329 3.335 3.355 3.402 3.426 3.437 3.469 3.492 + 3.501 3.535 3.550 3.612 3.643 3.658 3.679 3.723 + 3.735 3.783 3.803 3.820 3.856 3.889 3.897 3.923 + 3.942 3.967 4.004 4.040 4.066 4.073 4.101 4.114 + 4.161 4.173 4.198 4.248 4.271 4.308 4.322 4.353 + 4.389 4.457 4.474 4.677 4.704 4.742 4.771 4.815 + 4.852 4.879 4.895 4.922 4.958 5.034 5.112 5.121 + 5.160 5.214 5.268 5.300 5.333 5.361 5.371 5.432 + 5.512 5.549 5.668 5.749 5.764 5.802 5.815 5.871 + 6.038 6.068 6.135 6.726 11.984 12.748 13.406 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.569 -0.505 + -0.479 -0.474 -0.422 -0.398 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.178 0.219 + 0.259 0.292 0.311 0.346 0.365 0.372 0.418 0.450 + 0.468 0.485 0.505 0.514 0.525 0.534 0.546 0.586 + 0.598 0.615 0.628 0.665 0.764 0.786 0.828 0.876 + 0.884 0.930 0.980 1.011 1.019 1.044 1.095 1.099 + 1.120 1.152 1.188 1.208 1.231 1.241 1.253 1.294 + 1.311 1.327 1.341 1.369 1.407 1.423 1.458 1.493 + 1.565 1.570 1.600 1.624 1.688 1.747 1.840 1.870 + 2.225 2.252 2.322 2.347 2.402 2.440 2.488 2.544 + 2.603 2.653 2.673 2.680 2.794 2.821 2.843 2.860 + 2.881 2.918 2.946 2.974 2.999 3.009 3.043 3.071 + 3.095 3.126 3.147 3.202 3.225 3.267 3.270 3.313 + 3.329 3.335 3.355 3.402 3.426 3.437 3.469 3.492 + 3.501 3.535 3.550 3.612 3.643 3.658 3.679 3.723 + 3.735 3.783 3.803 3.820 3.856 3.889 3.897 3.923 + 3.942 3.967 4.004 4.040 4.066 4.073 4.101 4.114 + 4.161 4.173 4.198 4.248 4.271 4.308 4.322 4.353 + 4.389 4.457 4.474 4.677 4.704 4.742 4.771 4.815 + 4.852 4.879 4.895 4.922 4.958 5.034 5.112 5.121 + 5.160 5.214 5.268 5.300 5.333 5.361 5.371 5.432 + 5.512 5.549 5.668 5.749 5.764 5.802 5.815 5.871 + 6.038 6.068 6.135 6.726 11.984 12.748 13.406 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320220 0.000000 + 2 C -0.129730 0.000000 + 3 N -0.422257 0.000000 + 4 H 0.096623 0.000000 + 5 H 0.104604 0.000000 + 6 H 0.097019 0.000000 + 7 H 0.115186 0.000000 + 8 H 0.116240 0.000000 + 9 H 0.172445 0.000000 + 10 H 0.170090 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0512 Y -0.6640 Z 0.3415 + Tot 1.2894 + Quadrupole Moments (Debye-Ang) + XX -24.3995 XY 2.1743 YY -20.1259 + XZ -0.1613 YZ 0.0329 ZZ -19.2073 + Octopole Moments (Debye-Ang^2) + XXX 3.6931 XXY -3.4517 XYY -1.8638 + YYY -1.3209 XXZ -0.8572 XYZ 0.8376 + YYZ 0.8305 XZZ -1.9982 YZZ 0.4106 + ZZZ 2.4595 + Hexadecapole Moments (Debye-Ang^3) + XXXX -182.7158 XXXY 19.0765 XXYY -36.5250 + XYYY 14.0051 YYYY -49.9201 XXXZ 18.0299 + XXYZ -0.0800 XYYZ 5.2061 YYYZ 1.1889 + XXZZ -36.1117 XYZZ 4.1237 YYZZ -19.6566 + XZZZ 13.6082 YZZZ 4.3217 ZZZZ -56.8544 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002944 0.0005023 -0.0011775 0.0000795 -0.0004406 0.0003633 + 2 0.0008072 0.0003533 -0.0021936 0.0000816 0.0001518 -0.0011927 + 3 0.0012882 0.0011316 -0.0016784 0.0012416 -0.0018930 -0.0009974 + 7 8 9 10 + 1 -0.0003618 0.0011500 -0.0001413 0.0003206 + 2 0.0011954 0.0005393 0.0001115 0.0001463 + 3 0.0007479 0.0003923 0.0001596 -0.0003925 + Max gradient component = 2.194E-03 + RMS gradient = 9.165E-04 + Gradient time: CPU 5.99 s wall 6.56 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2070145222 -0.3395551876 -0.1381913065 + 2 C -0.1165166581 0.3753388154 -0.4072562328 + 3 N -1.1957362892 0.0874420102 0.5349890380 + 4 H 1.0313886566 -1.3685227765 0.1797432659 + 5 H 1.7664536764 0.1589690633 0.6504308436 + 6 H 1.8379628651 -0.3676337517 -1.0283002272 + 7 H -0.4861785464 0.1283614844 -1.4016061295 + 8 H 0.0510458893 1.4542970529 -0.4084936570 + 9 H -1.3872005502 -0.9075209114 0.5433607444 + 10 H -0.9042367127 0.3272217339 1.4756814017 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151441293 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 40.000 40.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016065 0.045035 0.072116 0.075247 0.081150 0.082284 + 0.115065 0.148690 0.159939 0.160000 0.161453 0.204036 + 0.220920 0.292272 0.347276 0.347646 0.347932 0.348796 + 0.367202 0.377238 0.453888 0.457970 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00015404 + Step Taken. Stepsize is 0.082077 + + Maximum Tolerance Cnvgd? + Gradient 0.001731 0.000300 NO + Displacement 0.057966 0.001200 NO + Energy change -0.000641 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.066722 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2060070933 -0.3415606081 -0.1439148573 + 2 C -0.1158396708 0.3780585223 -0.4079983567 + 3 N -1.1922160866 0.0892747675 0.5375710666 + 4 H 1.0263685082 -1.3703354500 0.1715641280 + 5 H 1.7561339734 0.1443479149 0.6618460951 + 6 H 1.8464149060 -0.3530977443 -1.0258843003 + 7 H -0.4888813936 0.1196014202 -1.3993823406 + 8 H 0.0488403377 1.4566071522 -0.4199041888 + 9 H -1.3795115598 -0.9066381708 0.5479754660 + 10 H -0.9033192547 0.3321397290 1.4784850284 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9259909204 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528028 + N ( 3) 2.530122 1.461535 + H ( 4) 1.090951 2.167352 2.680772 + H ( 5) 1.089953 2.168749 2.951482 1.751342 + H ( 6) 1.090012 2.183304 3.445775 1.772324 1.761828 + H ( 7) 2.159054 1.090322 2.060919 2.642682 3.047847 2.411753 + H ( 8) 2.156064 1.091113 2.080043 3.049098 2.409784 2.621740 + H ( 9) 2.735495 2.039902 1.013425 2.478903 3.309050 3.631810 + H ( 10) 2.745052 2.044762 1.013787 2.886201 2.788343 3.781859 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742443 + H ( 9) 2.374572 2.926074 + H ( 10) 2.915313 2.403106 1.620857 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17775 function pairs ( 22254 Cartesian) + Smallest overlap matrix eigenvalue = 8.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0772327895 3.48E-02 + 2 -134.9348922518 1.34E-02 + 3 -135.0996260596 3.99E-03 + 4 -135.1216281911 2.88E-03 + 5 -135.1512192331 2.90E-04 + 6 -135.1515248754 5.84E-05 + 7 -135.1515396487 8.46E-06 + 8 -135.1515399866 3.12E-06 + 9 -135.1515400245 8.71E-07 + 10 -135.1515400283 1.08E-07 + 11 -135.1515400284 2.67E-08 + 12 -135.1515400284 5.53E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.92 s + SCF energy in the final basis set = -135.1515400284 + Total energy in the final basis set = -135.1515400284 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.310 0.347 0.366 0.372 0.418 0.449 + 0.468 0.485 0.505 0.514 0.524 0.534 0.546 0.586 + 0.598 0.615 0.629 0.666 0.763 0.786 0.827 0.874 + 0.882 0.931 0.979 1.011 1.020 1.045 1.095 1.100 + 1.122 1.151 1.189 1.207 1.229 1.240 1.252 1.295 + 1.310 1.327 1.342 1.368 1.409 1.423 1.458 1.492 + 1.565 1.569 1.601 1.624 1.687 1.748 1.846 1.870 + 2.225 2.256 2.321 2.345 2.403 2.437 2.488 2.544 + 2.604 2.654 2.672 2.679 2.794 2.818 2.841 2.859 + 2.884 2.915 2.945 2.975 2.996 3.010 3.049 3.072 + 3.097 3.124 3.145 3.205 3.225 3.266 3.267 3.311 + 3.330 3.333 3.356 3.403 3.425 3.438 3.469 3.493 + 3.500 3.536 3.547 3.611 3.644 3.657 3.678 3.722 + 3.739 3.784 3.805 3.817 3.856 3.887 3.895 3.926 + 3.942 3.964 4.003 4.040 4.064 4.072 4.102 4.116 + 4.164 4.176 4.197 4.248 4.269 4.309 4.321 4.352 + 4.386 4.458 4.474 4.681 4.703 4.744 4.768 4.813 + 4.851 4.874 4.890 4.922 4.960 5.032 5.117 5.118 + 5.160 5.217 5.268 5.300 5.328 5.362 5.370 5.434 + 5.511 5.549 5.666 5.748 5.766 5.807 5.810 5.871 + 6.037 6.067 6.135 6.726 12.003 12.751 13.399 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.310 0.347 0.366 0.372 0.418 0.449 + 0.468 0.485 0.505 0.514 0.524 0.534 0.546 0.586 + 0.598 0.615 0.629 0.666 0.763 0.786 0.827 0.874 + 0.882 0.931 0.979 1.011 1.020 1.045 1.095 1.100 + 1.122 1.151 1.189 1.207 1.229 1.240 1.252 1.295 + 1.310 1.327 1.342 1.368 1.409 1.423 1.458 1.492 + 1.565 1.569 1.601 1.624 1.687 1.748 1.846 1.870 + 2.225 2.256 2.321 2.345 2.403 2.437 2.488 2.544 + 2.604 2.654 2.672 2.679 2.794 2.818 2.841 2.859 + 2.884 2.915 2.945 2.975 2.996 3.010 3.049 3.072 + 3.097 3.124 3.145 3.205 3.225 3.266 3.267 3.311 + 3.330 3.333 3.356 3.403 3.425 3.438 3.469 3.493 + 3.500 3.536 3.547 3.611 3.644 3.657 3.678 3.722 + 3.739 3.784 3.805 3.817 3.856 3.887 3.895 3.926 + 3.942 3.964 4.003 4.040 4.064 4.072 4.102 4.116 + 4.164 4.176 4.197 4.248 4.269 4.309 4.321 4.352 + 4.386 4.458 4.474 4.681 4.703 4.744 4.768 4.813 + 4.851 4.874 4.890 4.922 4.960 5.032 5.117 5.118 + 5.160 5.217 5.268 5.300 5.328 5.362 5.370 5.434 + 5.511 5.549 5.666 5.748 5.766 5.807 5.810 5.871 + 6.037 6.067 6.135 6.726 12.003 12.751 13.399 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320415 0.000000 + 2 C -0.129842 0.000000 + 3 N -0.422559 0.000000 + 4 H 0.096858 0.000000 + 5 H 0.103433 0.000000 + 6 H 0.097996 0.000000 + 7 H 0.114554 0.000000 + 8 H 0.117210 0.000000 + 9 H 0.172562 0.000000 + 10 H 0.170203 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0495 Y -0.6581 Z 0.3454 + Tot 1.2860 + Quadrupole Moments (Debye-Ang) + XX -24.4094 XY 2.1592 YY -20.1234 + XZ -0.1781 YZ 0.0090 ZZ -19.2014 + Octopole Moments (Debye-Ang^2) + XXX 3.6561 XXY -3.4420 XYY -1.9099 + YYY -1.3090 XXZ -0.8847 XYZ 0.7923 + YYZ 0.8508 XZZ -1.9891 YZZ 0.4124 + ZZZ 2.5643 + Hexadecapole Moments (Debye-Ang^3) + XXXX -182.2098 XXXY 19.0453 XXYY -36.5278 + XYYY 14.0781 YYYY -49.9694 XXXZ 18.0061 + XXYZ -0.1384 XYYZ 5.2443 YYYZ 1.1177 + XXZZ -36.0151 XYZZ 4.1714 YYZZ -19.7021 + XZZZ 13.6902 YZZZ 4.3309 ZZZZ -57.1425 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004820 0.0012160 -0.0012258 0.0000154 -0.0002956 0.0002981 + 2 -0.0013093 0.0026102 -0.0023530 0.0006742 -0.0000230 -0.0003446 + 3 -0.0026859 0.0026172 -0.0018325 0.0026572 -0.0007391 -0.0003766 + 7 8 9 10 + 1 -0.0003886 0.0008388 -0.0000707 0.0000945 + 2 0.0005286 0.0002597 -0.0000799 0.0000371 + 3 0.0004239 -0.0000926 0.0001744 -0.0001459 + Max gradient component = 2.686E-03 + RMS gradient = 1.220E-03 + Gradient time: CPU 5.98 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2060070933 -0.3415606081 -0.1439148573 + 2 C -0.1158396708 0.3780585223 -0.4079983567 + 3 N -1.1922160866 0.0892747675 0.5375710666 + 4 H 1.0263685082 -1.3703354500 0.1715641280 + 5 H 1.7561339734 0.1443479149 0.6618460951 + 6 H 1.8464149060 -0.3530977443 -1.0258843003 + 7 H -0.4888813936 0.1196014202 -1.3993823406 + 8 H 0.0488403377 1.4566071522 -0.4199041888 + 9 H -1.3795115598 -0.9066381708 0.5479754660 + 10 H -0.9033192547 0.3321397290 1.4784850284 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151540028 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 40.000 40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014844 0.044982 0.071992 0.074789 0.081072 0.081905 + 0.115113 0.137659 0.158483 0.159951 0.160000 0.160471 + 0.189690 0.220621 0.291862 0.347046 0.347372 0.347732 + 0.348782 0.352954 0.369403 0.453922 0.457209 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003064 + Step Taken. Stepsize is 0.028279 + + Maximum Tolerance Cnvgd? + Gradient 0.001130 0.000300 NO + Displacement 0.017061 0.001200 NO + Energy change -0.000099 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.026541 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2061525344 -0.3420482693 -0.1462121904 + 2 C -0.1156473129 0.3788637250 -0.4082815717 + 3 N -1.1904710192 0.0903169307 0.5385954368 + 4 H 1.0231670783 -1.3702477413 0.1687979345 + 5 H 1.7543898015 0.1377784250 0.6661798497 + 6 H 1.8487859510 -0.3482390390 -1.0255218135 + 7 H -0.4867984320 0.1153619057 -1.3997437012 + 8 H 0.0436632215 1.4576284492 -0.4222338300 + 9 H -1.3768723061 -0.9056483994 0.5493282346 + 10 H -0.9023726633 0.3346315461 1.4794493917 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9319030102 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528250 + N ( 3) 2.529764 1.461192 + H ( 4) 1.090830 2.165481 2.677722 + H ( 5) 1.091228 2.170168 2.948005 1.748204 + H ( 6) 1.089129 2.183727 3.446139 1.775542 1.762662 + H ( 7) 2.155609 1.090955 2.062266 2.635784 3.048191 2.410378 + H ( 8) 2.160186 1.090554 2.077455 3.050513 2.419346 2.623658 + H ( 9) 2.733759 2.039038 1.013315 2.474034 3.302604 3.632593 + H ( 10) 2.747098 2.045586 1.013852 2.886542 2.785417 3.782865 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743157 + H ( 9) 2.373515 2.923514 + H ( 10) 2.917282 2.402604 1.621286 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17775 function pairs ( 22254 Cartesian) + Smallest overlap matrix eigenvalue = 8.52E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0773101494 3.48E-02 + 2 -134.9348913701 1.34E-02 + 3 -135.0996424734 3.99E-03 + 4 -135.1216440161 2.88E-03 + 5 -135.1512364824 2.89E-04 + 6 -135.1515419832 5.83E-05 + 7 -135.1515567360 8.46E-06 + 8 -135.1515570737 3.11E-06 + 9 -135.1515571114 8.71E-07 + 10 -135.1515571153 1.08E-07 + 11 -135.1515571154 2.69E-08 + 12 -135.1515571153 5.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 25.78 s + SCF energy in the final basis set = -135.1515571153 + Total energy in the final basis set = -135.1515571153 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.165 0.178 0.218 + 0.259 0.292 0.309 0.347 0.366 0.373 0.418 0.449 + 0.468 0.485 0.505 0.513 0.524 0.534 0.546 0.586 + 0.598 0.614 0.629 0.667 0.764 0.785 0.827 0.873 + 0.881 0.932 0.979 1.011 1.020 1.046 1.095 1.101 + 1.123 1.150 1.189 1.206 1.228 1.240 1.252 1.295 + 1.310 1.328 1.343 1.367 1.410 1.423 1.458 1.492 + 1.564 1.569 1.602 1.625 1.688 1.748 1.848 1.869 + 2.225 2.257 2.320 2.345 2.404 2.435 2.488 2.544 + 2.604 2.656 2.672 2.678 2.793 2.816 2.840 2.859 + 2.886 2.914 2.945 2.975 2.995 3.011 3.051 3.073 + 3.098 3.123 3.145 3.206 3.225 3.264 3.267 3.311 + 3.329 3.333 3.356 3.404 3.425 3.438 3.469 3.493 + 3.500 3.535 3.547 3.610 3.645 3.657 3.678 3.721 + 3.741 3.785 3.805 3.817 3.856 3.887 3.894 3.927 + 3.942 3.963 4.003 4.041 4.064 4.071 4.103 4.117 + 4.165 4.178 4.196 4.248 4.268 4.310 4.320 4.352 + 4.385 4.459 4.474 4.683 4.703 4.744 4.766 4.813 + 4.851 4.872 4.889 4.921 4.960 5.032 5.115 5.120 + 5.159 5.217 5.268 5.299 5.327 5.362 5.371 5.434 + 5.511 5.548 5.667 5.747 5.767 5.806 5.810 5.871 + 6.037 6.067 6.136 6.726 12.009 12.756 13.397 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.165 0.178 0.218 + 0.259 0.292 0.309 0.347 0.366 0.373 0.418 0.449 + 0.468 0.485 0.505 0.513 0.524 0.534 0.546 0.586 + 0.598 0.614 0.629 0.667 0.764 0.785 0.827 0.873 + 0.881 0.932 0.979 1.011 1.020 1.046 1.095 1.101 + 1.123 1.150 1.189 1.206 1.228 1.240 1.252 1.295 + 1.310 1.328 1.343 1.367 1.410 1.423 1.458 1.492 + 1.564 1.569 1.602 1.625 1.688 1.748 1.848 1.869 + 2.225 2.257 2.320 2.345 2.404 2.435 2.488 2.544 + 2.604 2.656 2.672 2.678 2.793 2.816 2.840 2.859 + 2.886 2.914 2.945 2.975 2.995 3.011 3.051 3.073 + 3.098 3.123 3.145 3.206 3.225 3.264 3.267 3.311 + 3.329 3.333 3.356 3.404 3.425 3.438 3.469 3.493 + 3.500 3.535 3.547 3.610 3.645 3.657 3.678 3.721 + 3.741 3.785 3.805 3.817 3.856 3.887 3.894 3.927 + 3.942 3.963 4.003 4.041 4.064 4.071 4.103 4.117 + 4.165 4.178 4.196 4.248 4.268 4.310 4.320 4.352 + 4.385 4.459 4.474 4.683 4.703 4.744 4.766 4.813 + 4.851 4.872 4.889 4.921 4.960 5.032 5.115 5.120 + 5.159 5.217 5.268 5.299 5.327 5.362 5.371 5.434 + 5.511 5.548 5.667 5.747 5.767 5.806 5.810 5.871 + 6.037 6.067 6.136 6.726 12.009 12.756 13.397 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320426 0.000000 + 2 C -0.129974 0.000000 + 3 N -0.422703 0.000000 + 4 H 0.096886 0.000000 + 5 H 0.102890 0.000000 + 6 H 0.098443 0.000000 + 7 H 0.114243 0.000000 + 8 H 0.117704 0.000000 + 9 H 0.172475 0.000000 + 10 H 0.170461 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0465 Y -0.6562 Z 0.3468 + Tot 1.2829 + Quadrupole Moments (Debye-Ang) + XX -24.4133 XY 2.1487 YY -20.1262 + XZ -0.1852 YZ 0.0056 ZZ -19.1948 + Octopole Moments (Debye-Ang^2) + XXX 3.6229 XXY -3.4383 XYY -1.9435 + YYY -1.3001 XXZ -0.8887 XYZ 0.7736 + YYZ 0.8620 XZZ -1.9830 YZZ 0.4105 + ZZZ 2.5989 + Hexadecapole Moments (Debye-Ang^3) + XXXX -181.9903 XXXY 19.0576 XXYY -36.5393 + XYYY 14.1118 YYYY -49.9789 XXXZ 17.9980 + XXYZ -0.1627 XYYZ 5.2618 YYYZ 1.0848 + XXZZ -35.9845 XYZZ 4.1901 YYZZ -19.7218 + XZZZ 13.7084 YZZZ 4.3277 ZZZZ -57.2413 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003822 0.0012553 -0.0009981 -0.0001138 -0.0000313 0.0000934 + 2 -0.0022772 0.0032146 -0.0020801 0.0009753 -0.0000801 -0.0000056 + 3 -0.0046371 0.0030845 -0.0017242 0.0032278 -0.0000439 -0.0000040 + 7 8 9 10 + 1 -0.0000895 0.0002319 0.0000328 0.0000015 + 2 0.0001827 0.0000318 -0.0000005 0.0000391 + 3 0.0000665 0.0000223 0.0000284 -0.0000204 + Max gradient component = 4.637E-03 + RMS gradient = 1.506E-03 + Gradient time: CPU 5.84 s wall 6.74 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2061525344 -0.3420482693 -0.1462121904 + 2 C -0.1156473129 0.3788637250 -0.4082815717 + 3 N -1.1904710192 0.0903169307 0.5385954368 + 4 H 1.0231670783 -1.3702477413 0.1687979345 + 5 H 1.7543898015 0.1377784250 0.6661798497 + 6 H 1.8487859510 -0.3482390390 -1.0255218135 + 7 H -0.4867984320 0.1153619057 -1.3997437012 + 8 H 0.0436632215 1.4576284492 -0.4222338300 + 9 H -1.3768723061 -0.9056483994 0.5493282346 + 10 H -0.9023726633 0.3346315461 1.4794493917 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151557115 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 40.000 40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015879 0.043489 0.070834 0.074825 0.079765 0.081340 + 0.115107 0.126277 0.157282 0.159957 0.160046 0.160590 + 0.186937 0.220589 0.291778 0.346155 0.347300 0.347827 + 0.348808 0.350975 0.369107 0.453983 0.456727 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000150 + Step Taken. Stepsize is 0.004879 + + Maximum Tolerance Cnvgd? + Gradient 0.000193 0.000300 YES + Displacement 0.003122 0.001200 NO + Energy change -0.000017 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004501 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2064069611 -0.3417779850 -0.1462920037 + 2 C -0.1155920153 0.3788934607 -0.4083506295 + 3 N -1.1901101823 0.0904041833 0.5388210383 + 4 H 1.0226329580 -1.3697854702 0.1689779986 + 5 H 1.7550279453 0.1374946794 0.6663448867 + 6 H 1.8485722893 -0.3483832978 -1.0257710126 + 7 H -0.4857837404 0.1147894655 -1.4001048495 + 8 H 0.0424646713 1.4577954800 -0.4220826611 + 9 H -1.3776483480 -0.9053099039 0.5490469788 + 10 H -0.9019736859 0.3342769209 1.4797679946 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9317342107 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528307 + N ( 3) 2.529715 1.461147 + H ( 4) 1.090856 2.164889 2.676783 + H ( 5) 1.091360 2.170821 2.948274 1.748047 + H ( 6) 1.088992 2.183594 3.445878 1.775630 1.762976 + H ( 7) 2.154996 1.091040 2.063033 2.634636 3.048273 2.409123 + H ( 8) 2.160853 1.090504 2.076616 3.050458 2.420897 2.624642 + H ( 9) 2.734668 2.039258 1.013273 2.474175 3.303765 3.633004 + H ( 10) 2.747069 2.045820 1.013843 2.885500 2.785684 3.782757 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743341 + H ( 9) 2.373861 2.923026 + H ( 10) 2.918057 2.402352 1.621445 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17775 function pairs ( 22254 Cartesian) + Smallest overlap matrix eigenvalue = 8.52E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0772632378 3.48E-02 + 2 -134.9349050667 1.34E-02 + 3 -135.0996485832 3.99E-03 + 4 -135.1216449871 2.88E-03 + 5 -135.1512376226 2.89E-04 + 6 -135.1515429789 5.83E-05 + 7 -135.1515577288 8.45E-06 + 8 -135.1515580664 3.11E-06 + 9 -135.1515581041 8.71E-07 + 10 -135.1515581080 1.08E-07 + 11 -135.1515581081 2.69E-08 + 12 -135.1515581080 5.64E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 26.59 s + SCF energy in the final basis set = -135.1515581080 + Total energy in the final basis set = -135.1515581080 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.165 0.178 0.218 + 0.259 0.292 0.309 0.347 0.366 0.373 0.418 0.449 + 0.468 0.485 0.505 0.513 0.524 0.534 0.546 0.586 + 0.598 0.614 0.629 0.667 0.764 0.785 0.827 0.873 + 0.881 0.932 0.978 1.011 1.020 1.046 1.095 1.101 + 1.123 1.150 1.189 1.206 1.228 1.240 1.252 1.295 + 1.310 1.328 1.343 1.367 1.410 1.423 1.458 1.492 + 1.564 1.569 1.602 1.625 1.688 1.748 1.848 1.869 + 2.225 2.256 2.320 2.346 2.404 2.435 2.488 2.544 + 2.604 2.656 2.672 2.678 2.793 2.816 2.840 2.859 + 2.886 2.914 2.945 2.975 2.995 3.011 3.051 3.073 + 3.098 3.123 3.145 3.205 3.225 3.264 3.267 3.311 + 3.329 3.333 3.355 3.404 3.425 3.438 3.469 3.494 + 3.500 3.535 3.547 3.609 3.645 3.657 3.678 3.721 + 3.741 3.785 3.805 3.817 3.856 3.887 3.894 3.927 + 3.941 3.963 4.003 4.041 4.064 4.071 4.103 4.117 + 4.165 4.178 4.196 4.248 4.268 4.310 4.320 4.352 + 4.385 4.459 4.474 4.683 4.703 4.744 4.765 4.813 + 4.851 4.873 4.889 4.921 4.960 5.032 5.115 5.120 + 5.159 5.217 5.268 5.299 5.327 5.362 5.372 5.434 + 5.511 5.548 5.667 5.747 5.767 5.806 5.810 5.871 + 6.037 6.067 6.136 6.726 12.008 12.757 13.397 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.165 0.178 0.218 + 0.259 0.292 0.309 0.347 0.366 0.373 0.418 0.449 + 0.468 0.485 0.505 0.513 0.524 0.534 0.546 0.586 + 0.598 0.614 0.629 0.667 0.764 0.785 0.827 0.873 + 0.881 0.932 0.978 1.011 1.020 1.046 1.095 1.101 + 1.123 1.150 1.189 1.206 1.228 1.240 1.252 1.295 + 1.310 1.328 1.343 1.367 1.410 1.423 1.458 1.492 + 1.564 1.569 1.602 1.625 1.688 1.748 1.848 1.869 + 2.225 2.256 2.320 2.346 2.404 2.435 2.488 2.544 + 2.604 2.656 2.672 2.678 2.793 2.816 2.840 2.859 + 2.886 2.914 2.945 2.975 2.995 3.011 3.051 3.073 + 3.098 3.123 3.145 3.205 3.225 3.264 3.267 3.311 + 3.329 3.333 3.355 3.404 3.425 3.438 3.469 3.494 + 3.500 3.535 3.547 3.609 3.645 3.657 3.678 3.721 + 3.741 3.785 3.805 3.817 3.856 3.887 3.894 3.927 + 3.941 3.963 4.003 4.041 4.064 4.071 4.103 4.117 + 4.165 4.178 4.196 4.248 4.268 4.310 4.320 4.352 + 4.385 4.459 4.474 4.683 4.703 4.744 4.765 4.813 + 4.851 4.873 4.889 4.921 4.960 5.032 5.115 5.120 + 5.159 5.217 5.268 5.299 5.327 5.362 5.372 5.434 + 5.511 5.548 5.667 5.747 5.767 5.806 5.810 5.871 + 6.037 6.067 6.136 6.726 12.008 12.757 13.397 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320382 0.000000 + 2 C -0.129942 0.000000 + 3 N -0.422830 0.000000 + 4 H 0.096838 0.000000 + 5 H 0.102877 0.000000 + 6 H 0.098451 0.000000 + 7 H 0.114216 0.000000 + 8 H 0.117742 0.000000 + 9 H 0.172478 0.000000 + 10 H 0.170551 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0445 Y -0.6569 Z 0.3462 + Tot 1.2815 + Quadrupole Moments (Debye-Ang) + XX -24.4104 XY 2.1497 YY -20.1292 + XZ -0.1849 YZ 0.0064 ZZ -19.1920 + Octopole Moments (Debye-Ang^2) + XXX 3.5994 XXY -3.4440 XYY -1.9504 + YYY -1.3011 XXZ -0.8870 XYZ 0.7747 + YYZ 0.8603 XZZ -1.9830 YZZ 0.4070 + ZZZ 2.5979 + Hexadecapole Moments (Debye-Ang^3) + XXXX -181.9581 XXXY 19.0644 XXYY -36.5408 + XYYY 14.1098 YYYY -49.9742 XXXZ 18.0019 + XXYZ -0.1652 XYYZ 5.2650 YYYZ 1.0843 + XXZZ -35.9866 XYZZ 4.1896 YYZZ -19.7256 + XZZZ 13.7064 YZZZ 4.3279 ZZZZ -57.2452 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003015 0.0012008 -0.0008914 -0.0001608 0.0000189 0.0000199 + 2 -0.0022759 0.0031898 -0.0020255 0.0009874 -0.0000975 -0.0000035 + 3 -0.0048025 0.0030067 -0.0016325 0.0032582 0.0000504 0.0000346 + 7 8 9 10 + 1 0.0000192 0.0001139 0.0000100 -0.0000289 + 2 0.0001438 0.0000141 0.0000241 0.0000432 + 3 -0.0000236 0.0000898 0.0000088 0.0000102 + Max gradient component = 4.802E-03 + RMS gradient = 1.508E-03 + Gradient time: CPU 6.03 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2064069611 -0.3417779850 -0.1462920037 + 2 C -0.1155920153 0.3788934607 -0.4083506295 + 3 N -1.1901101823 0.0904041833 0.5388210383 + 4 H 1.0226329580 -1.3697854702 0.1689779986 + 5 H 1.7550279453 0.1374946794 0.6663448867 + 6 H 1.8485722893 -0.3483832978 -1.0257710126 + 7 H -0.4857837404 0.1147894655 -1.4001048495 + 8 H 0.0424646713 1.4577954800 -0.4220826611 + 9 H -1.3776483480 -0.9053099039 0.5490469788 + 10 H -0.9019736859 0.3342769209 1.4797679946 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151558108 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 40.000 40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015789 0.022653 0.070831 0.075234 0.079854 0.081382 + 0.115277 0.146871 0.159232 0.159989 0.160007 0.163601 + 0.194763 0.221003 0.291654 0.347262 0.347490 0.347988 + 0.348621 0.359658 0.370593 0.453882 0.457211 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.005474 + + Maximum Tolerance Cnvgd? + Gradient 0.000076 0.000300 YES + Displacement 0.003835 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528307 + N ( 3) 2.529715 1.461147 + H ( 4) 1.090856 2.164889 2.676783 + H ( 5) 1.091360 2.170821 2.948274 1.748047 + H ( 6) 1.088992 2.183594 3.445878 1.775630 1.762976 + H ( 7) 2.154996 1.091040 2.063033 2.634636 3.048273 2.409123 + H ( 8) 2.160853 1.090504 2.076616 3.050458 2.420897 2.624642 + H ( 9) 2.734668 2.039258 1.013273 2.474175 3.303765 3.633004 + H ( 10) 2.747069 2.045820 1.013843 2.885500 2.785684 3.782757 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743341 + H ( 9) 2.373861 2.923026 + H ( 10) 2.918057 2.402352 1.621445 + + Final energy is -135.151558108017 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2064069611 -0.3417779850 -0.1462920037 + 2 C -0.1155920153 0.3788934607 -0.4083506295 + 3 N -1.1901101823 0.0904041833 0.5388210383 + 4 H 1.0226329580 -1.3697854702 0.1689779986 + 5 H 1.7550279453 0.1374946794 0.6663448867 + 6 H 1.8485722893 -0.3483832978 -1.0257710126 + 7 H -0.4857837404 0.1147894655 -1.4001048495 + 8 H 0.0424646713 1.4577954800 -0.4220826611 + 9 H -1.3776483480 -0.9053099039 0.5490469788 + 10 H -0.9019736859 0.3342769209 1.4797679946 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090504 +H 1 1.091040 2 106.094493 +N 1 1.461147 2 108.064642 3 114.437867 0 +H 4 1.013273 1 109.674052 2 -178.210225 0 +H 4 1.013843 1 110.190116 2 65.183055 0 +C 1 1.528307 2 110.079117 3 -118.485710 0 +H 7 1.088992 1 111.991238 2 75.490070 0 +H 7 1.090856 1 110.377971 2 -162.757010 0 +H 7 1.091360 1 110.819922 2 -45.071308 0 +$end + +PES scan, value: 40.0000 energy: -135.1515581080 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528307 + N ( 3) 2.529715 1.461147 + H ( 4) 1.090856 2.164889 2.676783 + H ( 5) 1.091360 2.170821 2.948274 1.748047 + H ( 6) 1.088992 2.183594 3.445878 1.775630 1.762976 + H ( 7) 2.154996 1.091040 2.063033 2.634636 3.048273 2.409123 + H ( 8) 2.160853 1.090504 2.076616 3.050458 2.420897 2.624642 + H ( 9) 2.734668 2.039258 1.013273 2.474175 3.303765 3.633004 + H ( 10) 2.747069 2.045820 1.013843 2.885500 2.785684 3.782757 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743341 + H ( 9) 2.373861 2.923026 + H ( 10) 2.918057 2.402352 1.621445 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0772632419 3.48E-02 + 2 -134.9349050708 1.34E-02 + 3 -135.0996485873 3.99E-03 + 4 -135.1216449913 2.88E-03 + 5 -135.1512376268 2.89E-04 + 6 -135.1515429830 5.83E-05 + 7 -135.1515577329 8.45E-06 + 8 -135.1515580705 3.11E-06 + 9 -135.1515581082 8.71E-07 + 10 -135.1515581121 1.08E-07 + 11 -135.1515581122 2.69E-08 + 12 -135.1515581122 5.64E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.80 s wall 24.35 s + SCF energy in the final basis set = -135.1515581122 + Total energy in the final basis set = -135.1515581122 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.165 0.178 0.218 + 0.259 0.292 0.309 0.347 0.366 0.373 0.418 0.449 + 0.468 0.485 0.505 0.513 0.524 0.534 0.546 0.586 + 0.598 0.614 0.629 0.667 0.764 0.785 0.827 0.873 + 0.881 0.932 0.978 1.011 1.020 1.046 1.095 1.101 + 1.123 1.150 1.189 1.206 1.228 1.240 1.252 1.295 + 1.310 1.328 1.343 1.367 1.410 1.423 1.458 1.492 + 1.564 1.569 1.602 1.625 1.688 1.748 1.848 1.869 + 2.225 2.256 2.320 2.346 2.404 2.435 2.488 2.544 + 2.604 2.656 2.672 2.678 2.793 2.816 2.840 2.859 + 2.886 2.914 2.945 2.975 2.995 3.011 3.051 3.073 + 3.098 3.123 3.145 3.205 3.225 3.264 3.267 3.311 + 3.329 3.333 3.355 3.404 3.425 3.438 3.469 3.494 + 3.500 3.535 3.547 3.609 3.645 3.657 3.678 3.721 + 3.741 3.785 3.805 3.817 3.856 3.887 3.894 3.927 + 3.941 3.963 4.003 4.041 4.064 4.071 4.103 4.117 + 4.165 4.178 4.196 4.248 4.268 4.310 4.320 4.352 + 4.385 4.459 4.474 4.683 4.703 4.744 4.765 4.813 + 4.851 4.873 4.889 4.921 4.960 5.032 5.115 5.120 + 5.159 5.217 5.268 5.299 5.327 5.362 5.372 5.434 + 5.511 5.548 5.667 5.747 5.767 5.806 5.810 5.871 + 6.037 6.067 6.136 6.726 12.008 12.757 13.397 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.165 0.178 0.218 + 0.259 0.292 0.309 0.347 0.366 0.373 0.418 0.449 + 0.468 0.485 0.505 0.513 0.524 0.534 0.546 0.586 + 0.598 0.614 0.629 0.667 0.764 0.785 0.827 0.873 + 0.881 0.932 0.978 1.011 1.020 1.046 1.095 1.101 + 1.123 1.150 1.189 1.206 1.228 1.240 1.252 1.295 + 1.310 1.328 1.343 1.367 1.410 1.423 1.458 1.492 + 1.564 1.569 1.602 1.625 1.688 1.748 1.848 1.869 + 2.225 2.256 2.320 2.346 2.404 2.435 2.488 2.544 + 2.604 2.656 2.672 2.678 2.793 2.816 2.840 2.859 + 2.886 2.914 2.945 2.975 2.995 3.011 3.051 3.073 + 3.098 3.123 3.145 3.205 3.225 3.264 3.267 3.311 + 3.329 3.333 3.355 3.404 3.425 3.438 3.469 3.494 + 3.500 3.535 3.547 3.609 3.645 3.657 3.678 3.721 + 3.741 3.785 3.805 3.817 3.856 3.887 3.894 3.927 + 3.941 3.963 4.003 4.041 4.064 4.071 4.103 4.117 + 4.165 4.178 4.196 4.248 4.268 4.310 4.320 4.352 + 4.385 4.459 4.474 4.683 4.703 4.744 4.765 4.813 + 4.851 4.873 4.889 4.921 4.960 5.032 5.115 5.120 + 5.159 5.217 5.268 5.299 5.327 5.362 5.372 5.434 + 5.511 5.548 5.667 5.747 5.767 5.806 5.810 5.871 + 6.037 6.067 6.136 6.726 12.008 12.757 13.397 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320382 0.000000 + 2 C -0.129942 0.000000 + 3 N -0.422830 0.000000 + 4 H 0.096838 0.000000 + 5 H 0.102877 0.000000 + 6 H 0.098451 0.000000 + 7 H 0.114216 0.000000 + 8 H 0.117742 0.000000 + 9 H 0.172478 0.000000 + 10 H 0.170551 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0445 Y -0.6569 Z 0.3462 + Tot 1.2815 + Quadrupole Moments (Debye-Ang) + XX -24.4104 XY 2.1497 YY -20.1292 + XZ -0.1849 YZ 0.0064 ZZ -19.1920 + Octopole Moments (Debye-Ang^2) + XXX 3.5994 XXY -3.4440 XYY -1.9504 + YYY -1.3011 XXZ -0.8870 XYZ 0.7747 + YYZ 0.8603 XZZ -1.9830 YZZ 0.4070 + ZZZ 2.5979 + Hexadecapole Moments (Debye-Ang^3) + XXXX -181.9581 XXXY 19.0644 XXYY -36.5408 + XYYY 14.1098 YYYY -49.9742 XXXZ 18.0019 + XXYZ -0.1652 XYYZ 5.2650 YYYZ 1.0843 + XXZZ -35.9866 XYZZ 4.1896 YYZZ -19.7256 + XZZZ 13.7064 YZZZ 4.3279 ZZZZ -57.2452 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003015 0.0012008 -0.0008914 -0.0001608 0.0000189 0.0000199 + 2 -0.0022759 0.0031898 -0.0020255 0.0009874 -0.0000975 -0.0000035 + 3 -0.0048025 0.0030067 -0.0016325 0.0032582 0.0000504 0.0000346 + 7 8 9 10 + 1 0.0000192 0.0001139 0.0000100 -0.0000289 + 2 0.0001438 0.0000141 0.0000241 0.0000432 + 3 -0.0000236 0.0000898 0.0000088 0.0000102 + Max gradient component = 4.802E-03 + RMS gradient = 1.508E-03 + Gradient time: CPU 5.97 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2064069611 -0.3417779850 -0.1462920037 + 2 C -0.1155920153 0.3788934607 -0.4083506295 + 3 N -1.1901101823 0.0904041833 0.5388210383 + 4 H 1.0226329580 -1.3697854702 0.1689779986 + 5 H 1.7550279453 0.1374946794 0.6663448867 + 6 H 1.8485722893 -0.3483832978 -1.0257710126 + 7 H -0.4857837404 0.1147894655 -1.4001048495 + 8 H 0.0424646713 1.4577954800 -0.4220826611 + 9 H -1.3776483480 -0.9053099039 0.5490469788 + 10 H -0.9019736859 0.3342769209 1.4797679946 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151558112 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 40.000 50.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.054058 0.072064 0.075879 0.081213 + 0.082447 0.114677 0.136157 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220094 0.295803 0.346560 0.346927 + 0.347139 0.347544 0.349294 0.368211 0.453350 0.454289 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01454327 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01548360 + Step Taken. Stepsize is 0.171965 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171953 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.278882 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2060809203 -0.3405517200 -0.1254359324 + 2 C -0.1242655183 0.3508443573 -0.4219645396 + 3 N -1.1906068089 0.1065488143 0.5465532235 + 4 H 1.0432391806 -1.3992091036 0.0812711075 + 5 H 1.7461668373 0.1238230059 0.7013917329 + 6 H 1.8476752018 -0.3107138817 -1.0048570291 + 7 H -0.4586068896 0.0952603287 -1.4285562490 + 8 H 0.0133167163 1.4326172972 -0.4138196235 + 9 H -1.3914468324 -0.8856510925 0.5898697879 + 10 H -0.8875559540 0.3754295272 1.4759052621 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9133260543 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528326 + N ( 3) 2.528948 1.461092 + H ( 4) 1.090872 2.163100 2.733837 + H ( 5) 1.091321 2.193624 2.940903 1.788375 + H ( 6) 1.088997 2.160086 3.436879 1.735400 1.763636 + H ( 7) 2.158527 1.091024 2.106421 2.601645 3.065701 2.379763 + H ( 8) 2.156381 1.090517 2.032291 3.053702 2.441190 2.598730 + H ( 9) 2.748808 2.039235 1.013249 2.539707 3.297892 3.655902 + H ( 10) 2.731344 2.045758 1.013820 2.970238 2.756750 3.755857 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743825 + H ( 9) 2.430313 2.890523 + H ( 10) 2.949303 2.345267 1.621508 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000044 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17799 function pairs ( 22289 Cartesian) + Smallest overlap matrix eigenvalue = 8.57E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0781142331 3.48E-02 + 2 -134.9347124433 1.34E-02 + 3 -135.0993002378 3.99E-03 + 4 -135.1212523397 2.88E-03 + 5 -135.1509034036 2.88E-04 + 6 -135.1512061312 5.85E-05 + 7 -135.1512209615 8.44E-06 + 8 -135.1512212985 3.05E-06 + 9 -135.1512213345 8.80E-07 + 10 -135.1512213384 1.09E-07 + 11 -135.1512213385 2.80E-08 + 12 -135.1512213385 6.21E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 25.12 s + SCF energy in the final basis set = -135.1512213385 + Total energy in the final basis set = -135.1512213385 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.823 -0.694 -0.570 -0.504 + -0.481 -0.472 -0.420 -0.400 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.119 0.146 0.166 0.177 0.216 + 0.259 0.291 0.309 0.348 0.364 0.371 0.421 0.448 + 0.468 0.485 0.503 0.513 0.527 0.534 0.547 0.586 + 0.596 0.618 0.634 0.669 0.764 0.786 0.820 0.868 + 0.873 0.937 0.975 1.011 1.024 1.049 1.095 1.100 + 1.124 1.163 1.190 1.200 1.217 1.229 1.249 1.307 + 1.322 1.327 1.340 1.365 1.411 1.426 1.456 1.496 + 1.562 1.577 1.597 1.623 1.688 1.747 1.833 1.875 + 2.232 2.255 2.327 2.342 2.408 2.434 2.482 2.544 + 2.601 2.664 2.666 2.678 2.791 2.818 2.838 2.855 + 2.884 2.926 2.943 2.973 2.999 3.004 3.042 3.075 + 3.097 3.128 3.148 3.202 3.222 3.261 3.275 3.314 + 3.319 3.332 3.353 3.396 3.429 3.439 3.476 3.485 + 3.510 3.521 3.557 3.620 3.637 3.657 3.690 3.727 + 3.733 3.791 3.801 3.824 3.848 3.880 3.901 3.914 + 3.932 3.969 4.000 4.034 4.057 4.075 4.105 4.119 + 4.152 4.182 4.195 4.252 4.262 4.309 4.317 4.361 + 4.375 4.460 4.464 4.672 4.707 4.733 4.773 4.824 + 4.846 4.871 4.896 4.925 4.965 5.036 5.110 5.114 + 5.181 5.206 5.259 5.306 5.342 5.356 5.374 5.430 + 5.514 5.553 5.665 5.730 5.769 5.795 5.827 5.876 + 6.033 6.068 6.145 6.722 12.019 12.775 13.380 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.823 -0.694 -0.570 -0.504 + -0.481 -0.472 -0.420 -0.400 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.119 0.146 0.166 0.177 0.216 + 0.259 0.291 0.309 0.348 0.364 0.371 0.421 0.448 + 0.468 0.485 0.503 0.513 0.527 0.534 0.547 0.586 + 0.596 0.618 0.634 0.669 0.764 0.786 0.820 0.868 + 0.873 0.937 0.975 1.011 1.024 1.049 1.095 1.100 + 1.124 1.163 1.190 1.200 1.217 1.229 1.249 1.307 + 1.322 1.327 1.340 1.365 1.411 1.426 1.456 1.496 + 1.562 1.577 1.597 1.623 1.688 1.747 1.833 1.875 + 2.232 2.255 2.327 2.342 2.408 2.434 2.482 2.544 + 2.601 2.664 2.666 2.678 2.791 2.818 2.838 2.855 + 2.884 2.926 2.943 2.973 2.999 3.004 3.042 3.075 + 3.097 3.128 3.148 3.202 3.222 3.261 3.275 3.314 + 3.319 3.332 3.353 3.396 3.429 3.439 3.476 3.485 + 3.510 3.521 3.557 3.620 3.637 3.657 3.690 3.727 + 3.733 3.791 3.801 3.824 3.848 3.880 3.901 3.914 + 3.932 3.969 4.000 4.034 4.057 4.075 4.105 4.119 + 4.152 4.182 4.195 4.252 4.262 4.309 4.317 4.361 + 4.375 4.460 4.464 4.672 4.707 4.733 4.773 4.824 + 4.846 4.871 4.896 4.925 4.965 5.036 5.110 5.114 + 5.181 5.206 5.259 5.306 5.342 5.356 5.374 5.430 + 5.514 5.553 5.665 5.730 5.769 5.795 5.827 5.876 + 6.033 6.068 6.145 6.722 12.019 12.775 13.380 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.319963 0.000000 + 2 C -0.133998 0.000000 + 3 N -0.420650 0.000000 + 4 H 0.097827 0.000000 + 5 H 0.105745 0.000000 + 6 H 0.095684 0.000000 + 7 H 0.117311 0.000000 + 8 H 0.116645 0.000000 + 9 H 0.169549 0.000000 + 10 H 0.171851 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0503 Y -0.6559 Z 0.3334 + Tot 1.2824 + Quadrupole Moments (Debye-Ang) + XX -24.4303 XY 2.1266 YY -20.1688 + XZ -0.1563 YZ 0.1552 ZZ -19.1198 + Octopole Moments (Debye-Ang^2) + XXX 3.7161 XXY -3.4087 XYY -1.8404 + YYY -1.3324 XXZ -0.7165 XYZ 0.9103 + YYZ 0.7674 XZZ -2.0140 YZZ 0.5672 + ZZZ 2.3100 + Hexadecapole Moments (Debye-Ang^3) + XXXX -182.0268 XXXY 19.8502 XXYY -36.5259 + XYYY 14.2680 YYYY -49.3300 XXXZ 18.2100 + XXYZ -0.3470 XYYZ 5.0444 YYYZ 1.0516 + XXZZ -36.2551 XYZZ 4.4348 YYZZ -19.7655 + XZZZ 13.7292 YZZZ 4.0129 ZZZZ -57.7009 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002656 -0.0034436 0.0025316 0.0001740 0.0027512 -0.0024245 + 2 0.0013659 -0.0074748 0.0050053 -0.0002766 0.0023127 -0.0026023 + 3 0.0072778 -0.0075748 0.0028920 -0.0036016 -0.0008718 0.0001736 + 7 8 9 10 + 1 0.0035857 -0.0032365 0.0005638 -0.0007673 + 2 0.0022753 -0.0006556 0.0003104 -0.0002603 + 3 -0.0027315 0.0043276 -0.0008556 0.0009642 + Max gradient component = 7.575E-03 + RMS gradient = 3.251E-03 + Gradient time: CPU 6.06 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2060809203 -0.3405517200 -0.1254359324 + 2 C -0.1242655183 0.3508443573 -0.4219645396 + 3 N -1.1906068089 0.1065488143 0.5465532235 + 4 H 1.0432391806 -1.3992091036 0.0812711075 + 5 H 1.7461668373 0.1238230059 0.7013917329 + 6 H 1.8476752018 -0.3107138817 -1.0048570291 + 7 H -0.4586068896 0.0952603287 -1.4285562490 + 8 H 0.0133167163 1.4326172972 -0.4138196235 + 9 H -1.3914468324 -0.8856510925 0.5898697879 + 10 H -0.8875559540 0.3754295272 1.4759052621 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151221339 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 49.852 50.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.952172 0.045010 0.064030 0.072077 0.076025 0.081220 + 0.082446 0.114690 0.144760 0.160000 0.165055 0.220099 + 0.296066 0.346792 0.347086 0.347263 0.348055 0.350942 + 0.368346 0.453459 0.454371 1.053192 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00006851 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00075104 + Step Taken. Stepsize is 0.090303 + + Maximum Tolerance Cnvgd? + Gradient 0.009442 0.000300 NO + Displacement 0.065659 0.001200 NO + Energy change 0.000337 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.078125 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2055753298 -0.3400367652 -0.1277776865 + 2 C -0.1236719658 0.3523370499 -0.4209036108 + 3 N -1.1910576458 0.1047194981 0.5464951630 + 4 H 1.0453348010 -1.4009259456 0.0723302433 + 5 H 1.7314377092 0.1167907999 0.7097161404 + 6 H 1.8593522591 -0.2969998272 -1.0000077661 + 7 H -0.4749482480 0.0897725472 -1.4187313835 + 8 H 0.0281612888 1.4334603636 -0.4281914935 + 9 H -1.3952400658 -0.8869370429 0.5952759713 + 10 H -0.8809466094 0.3762168550 1.4721521630 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9179881022 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.527155 + N ( 3) 2.529091 1.461673 + H ( 4) 1.091424 2.164206 2.737380 + H ( 5) 1.089320 2.185227 2.927075 1.783385 + H ( 6) 1.090900 2.165499 3.443552 1.741030 1.763729 + H ( 7) 2.162281 1.089952 2.091686 2.599367 3.065805 2.402890 + H ( 8) 2.149848 1.091757 2.049893 3.052689 2.435078 2.583549 + H ( 9) 2.754296 2.045802 1.013633 2.548345 3.285830 3.672237 + H ( 10) 2.725136 2.039043 1.013272 2.971245 2.733709 3.751537 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743498 + H ( 9) 2.420150 2.908230 + H ( 10) 2.933273 2.357021 1.621409 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000044 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17774 function pairs ( 22253 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0781242118 3.48E-02 + 2 -134.9351667115 1.34E-02 + 3 -135.0998277118 3.99E-03 + 4 -135.1217977265 2.88E-03 + 5 -135.1514546785 2.88E-04 + 6 -135.1517574662 5.85E-05 + 7 -135.1517723021 8.45E-06 + 8 -135.1517726393 3.06E-06 + 9 -135.1517726756 8.78E-07 + 10 -135.1517726794 1.08E-07 + 11 -135.1517726796 2.73E-08 + 12 -135.1517726795 5.84E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.27 s wall 24.65 s + SCF energy in the final basis set = -135.1517726795 + Total energy in the final basis set = -135.1517726795 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.823 -0.694 -0.570 -0.504 + -0.481 -0.473 -0.420 -0.400 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.119 0.146 0.166 0.177 0.216 + 0.259 0.291 0.308 0.350 0.364 0.369 0.421 0.449 + 0.468 0.484 0.503 0.513 0.527 0.534 0.548 0.586 + 0.596 0.620 0.634 0.670 0.763 0.787 0.818 0.867 + 0.870 0.939 0.975 1.010 1.024 1.049 1.095 1.100 + 1.123 1.165 1.191 1.201 1.217 1.228 1.250 1.308 + 1.321 1.327 1.341 1.364 1.414 1.425 1.457 1.494 + 1.563 1.577 1.598 1.622 1.688 1.749 1.840 1.876 + 2.234 2.257 2.327 2.336 2.410 2.434 2.482 2.544 + 2.602 2.662 2.670 2.677 2.791 2.817 2.837 2.853 + 2.885 2.922 2.942 2.975 3.000 3.002 3.049 3.074 + 3.098 3.130 3.145 3.204 3.222 3.259 3.273 3.316 + 3.318 3.333 3.351 3.396 3.430 3.439 3.474 3.486 + 3.507 3.523 3.556 3.623 3.638 3.658 3.688 3.730 + 3.738 3.790 3.804 3.820 3.848 3.884 3.900 3.915 + 3.934 3.967 3.998 4.032 4.055 4.076 4.108 4.118 + 4.154 4.181 4.195 4.254 4.263 4.310 4.316 4.361 + 4.376 4.463 4.468 4.676 4.704 4.740 4.771 4.819 + 4.843 4.870 4.895 4.925 4.963 5.033 5.107 5.117 + 5.180 5.213 5.259 5.304 5.338 5.355 5.372 5.433 + 5.515 5.552 5.665 5.741 5.770 5.792 5.824 5.876 + 6.034 6.067 6.142 6.722 12.046 12.775 13.388 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.823 -0.694 -0.570 -0.504 + -0.481 -0.473 -0.420 -0.400 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.119 0.146 0.166 0.177 0.216 + 0.259 0.291 0.308 0.350 0.364 0.369 0.421 0.449 + 0.468 0.484 0.503 0.513 0.527 0.534 0.548 0.586 + 0.596 0.620 0.634 0.670 0.763 0.787 0.818 0.867 + 0.870 0.939 0.975 1.010 1.024 1.049 1.095 1.100 + 1.123 1.165 1.191 1.201 1.217 1.228 1.250 1.308 + 1.321 1.327 1.341 1.364 1.414 1.425 1.457 1.494 + 1.563 1.577 1.598 1.622 1.688 1.749 1.840 1.876 + 2.234 2.257 2.327 2.336 2.410 2.434 2.482 2.544 + 2.602 2.662 2.670 2.677 2.791 2.817 2.837 2.853 + 2.885 2.922 2.942 2.975 3.000 3.002 3.049 3.074 + 3.098 3.130 3.145 3.204 3.222 3.259 3.273 3.316 + 3.318 3.333 3.351 3.396 3.430 3.439 3.474 3.486 + 3.507 3.523 3.556 3.623 3.638 3.658 3.688 3.730 + 3.738 3.790 3.804 3.820 3.848 3.884 3.900 3.915 + 3.934 3.967 3.998 4.032 4.055 4.076 4.108 4.118 + 4.154 4.181 4.195 4.254 4.263 4.310 4.316 4.361 + 4.376 4.463 4.468 4.676 4.704 4.740 4.771 4.819 + 4.843 4.870 4.895 4.925 4.963 5.033 5.107 5.117 + 5.180 5.213 5.259 5.304 5.338 5.355 5.372 5.433 + 5.515 5.552 5.665 5.741 5.770 5.792 5.824 5.876 + 6.034 6.067 6.142 6.722 12.046 12.775 13.388 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320752 0.000000 + 2 C -0.133695 0.000000 + 3 N -0.420313 0.000000 + 4 H 0.097950 0.000000 + 5 H 0.105884 0.000000 + 6 H 0.096240 0.000000 + 7 H 0.117152 0.000000 + 8 H 0.116355 0.000000 + 9 H 0.170740 0.000000 + 10 H 0.170439 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0525 Y -0.6574 Z 0.3345 + Tot 1.2852 + Quadrupole Moments (Debye-Ang) + XX -24.4001 XY 2.1652 YY -20.1620 + XZ -0.1459 YZ 0.1202 ZZ -19.1614 + Octopole Moments (Debye-Ang^2) + XXX 3.6746 XXY -3.4623 XYY -1.8303 + YYY -1.3375 XXZ -0.7842 XYZ 0.9130 + YYZ 0.7557 XZZ -1.9794 YZZ 0.5558 + ZZZ 2.3553 + Hexadecapole Moments (Debye-Ang^3) + XXXX -181.9113 XXXY 19.7734 XXYY -36.5073 + XYYY 14.2353 YYYY -49.3140 XXXZ 18.1266 + XXYZ -0.4171 XYYZ 5.0294 YYYZ 1.0460 + XXZZ -36.2342 XYZZ 4.4622 YYZZ -19.7315 + XZZZ 13.9053 YZZZ 4.0293 ZZZZ -57.8943 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001611 -0.0020396 0.0008362 0.0001473 0.0016270 -0.0012412 + 2 0.0025044 -0.0053274 0.0020739 -0.0004940 0.0016247 -0.0024242 + 3 0.0075636 -0.0050294 0.0013464 -0.0029033 -0.0017362 -0.0006584 + 7 8 9 10 + 1 0.0018555 -0.0010366 -0.0003212 0.0000116 + 2 0.0020915 0.0001304 -0.0001005 -0.0000789 + 3 -0.0012379 0.0028050 0.0000026 -0.0001523 + Max gradient component = 7.564E-03 + RMS gradient = 2.391E-03 + Gradient time: CPU 6.04 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2055753298 -0.3400367652 -0.1277776865 + 2 C -0.1236719658 0.3523370499 -0.4209036108 + 3 N -1.1910576458 0.1047194981 0.5464951630 + 4 H 1.0453348010 -1.4009259456 0.0723302433 + 5 H 1.7314377092 0.1167907999 0.7097161404 + 6 H 1.8593522591 -0.2969998272 -1.0000077661 + 7 H -0.4749482480 0.0897725472 -1.4187313835 + 8 H 0.0281612888 1.4334603636 -0.4281914935 + 9 H -1.3952400658 -0.8869370429 0.5952759713 + 10 H -0.8809466094 0.3762168550 1.4721521630 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151772680 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 50.000 50.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.021389 0.045011 0.072059 0.076061 0.081259 0.082446 + 0.114707 0.143438 0.159576 0.160000 0.198824 0.222339 + 0.295625 0.346814 0.347108 0.347320 0.348589 0.361425 + 0.372743 0.453830 0.457806 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00103190 + Step Taken. Stepsize is 0.213514 + + Maximum Tolerance Cnvgd? + Gradient 0.003560 0.000300 NO + Displacement 0.157654 0.001200 NO + Energy change -0.000551 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.172595 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2019495165 -0.3430114484 -0.1385508076 + 2 C -0.1223544524 0.3587101237 -0.4203816655 + 3 N -1.1853931630 0.1066140780 0.5502238924 + 4 H 1.0418388566 -1.4058869562 0.0534969625 + 5 H 1.6933357809 0.0894103775 0.7310825590 + 6 H 1.8841963137 -0.2644860333 -0.9879923254 + 7 H -0.5024258766 0.0735755536 -1.4008956594 + 8 H 0.0447836264 1.4372309014 -0.4622730890 + 9 H -1.3770787277 -0.8869761262 0.6011127742 + 10 H -0.8748550211 0.3832170627 1.4745350993 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9823269812 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524999 + N ( 3) 2.525070 1.461396 + H ( 4) 1.091889 2.166497 2.737692 + H ( 5) 1.088444 2.166823 2.884456 1.766206 + H ( 6) 1.092327 2.176419 3.453434 1.759847 1.765471 + H ( 7) 2.161471 1.089570 2.067463 2.586275 3.060548 2.445555 + H ( 8) 2.147811 1.092198 2.075819 3.056707 2.440992 2.560402 + H ( 9) 2.737588 2.041940 1.013190 2.533834 3.224542 3.680851 + H ( 10) 2.728108 2.039011 1.013555 2.982274 2.689730 3.754454 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743561 + H ( 9) 2.386570 2.924794 + H ( 10) 2.915936 2.389123 1.621261 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000044 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0806623205 3.48E-02 + 2 -134.9356385608 1.34E-02 + 3 -135.1003482485 3.99E-03 + 4 -135.1223894818 2.88E-03 + 5 -135.1520899257 2.88E-04 + 6 -135.1523923733 5.85E-05 + 7 -135.1524072057 8.43E-06 + 8 -135.1524075417 3.06E-06 + 9 -135.1524075781 8.74E-07 + 10 -135.1524075819 1.07E-07 + 11 -135.1524075820 2.63E-08 + 12 -135.1524075820 5.24E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.99 s wall 25.97 s + SCF energy in the final basis set = -135.1524075820 + Total energy in the final basis set = -135.1524075820 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.474 -0.421 -0.399 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.147 0.163 0.178 0.215 + 0.260 0.291 0.306 0.353 0.365 0.368 0.420 0.448 + 0.468 0.484 0.503 0.513 0.526 0.534 0.550 0.586 + 0.597 0.621 0.634 0.673 0.761 0.787 0.815 0.862 + 0.869 0.943 0.974 1.008 1.024 1.052 1.095 1.101 + 1.124 1.166 1.189 1.202 1.217 1.226 1.251 1.307 + 1.320 1.327 1.343 1.363 1.418 1.425 1.459 1.491 + 1.566 1.571 1.602 1.621 1.688 1.751 1.856 1.875 + 2.238 2.264 2.317 2.332 2.414 2.433 2.483 2.546 + 2.605 2.660 2.674 2.676 2.791 2.813 2.835 2.850 + 2.889 2.916 2.939 2.979 2.994 3.000 3.066 3.074 + 3.102 3.125 3.142 3.213 3.222 3.250 3.271 3.309 + 3.320 3.332 3.356 3.398 3.433 3.438 3.472 3.490 + 3.502 3.529 3.551 3.628 3.640 3.654 3.682 3.732 + 3.751 3.787 3.809 3.816 3.849 3.893 3.894 3.917 + 3.936 3.960 3.995 4.031 4.048 4.076 4.111 4.122 + 4.157 4.186 4.195 4.256 4.265 4.311 4.318 4.357 + 4.375 4.467 4.477 4.687 4.703 4.749 4.766 4.812 + 4.835 4.872 4.882 4.928 4.963 5.030 5.105 5.123 + 5.178 5.233 5.263 5.300 5.324 5.356 5.369 5.440 + 5.517 5.553 5.665 5.749 5.773 5.799 5.815 5.875 + 6.036 6.064 6.142 6.721 12.100 12.790 13.405 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.474 -0.421 -0.399 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.147 0.163 0.178 0.215 + 0.260 0.291 0.306 0.353 0.365 0.368 0.420 0.448 + 0.468 0.484 0.503 0.513 0.526 0.534 0.550 0.586 + 0.597 0.621 0.634 0.673 0.761 0.787 0.815 0.862 + 0.869 0.943 0.974 1.008 1.024 1.052 1.095 1.101 + 1.124 1.166 1.189 1.202 1.217 1.226 1.251 1.307 + 1.320 1.327 1.343 1.363 1.418 1.425 1.459 1.491 + 1.566 1.571 1.602 1.621 1.688 1.751 1.856 1.875 + 2.238 2.264 2.317 2.332 2.414 2.433 2.483 2.546 + 2.605 2.660 2.674 2.676 2.791 2.813 2.835 2.850 + 2.889 2.916 2.939 2.979 2.994 3.000 3.066 3.074 + 3.102 3.125 3.142 3.213 3.222 3.250 3.271 3.309 + 3.320 3.332 3.356 3.398 3.433 3.438 3.472 3.490 + 3.502 3.529 3.551 3.628 3.640 3.654 3.682 3.732 + 3.751 3.787 3.809 3.816 3.849 3.893 3.894 3.917 + 3.936 3.960 3.995 4.031 4.048 4.076 4.111 4.122 + 4.157 4.186 4.195 4.256 4.265 4.311 4.318 4.357 + 4.375 4.467 4.477 4.687 4.703 4.749 4.766 4.812 + 4.835 4.872 4.882 4.928 4.963 5.030 5.105 5.123 + 5.178 5.233 5.263 5.300 5.324 5.356 5.369 5.440 + 5.517 5.553 5.665 5.749 5.773 5.799 5.815 5.875 + 6.036 6.064 6.142 6.721 12.100 12.790 13.405 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321657 0.000000 + 2 C -0.133729 0.000000 + 3 N -0.419524 0.000000 + 4 H 0.098340 0.000000 + 5 H 0.104427 0.000000 + 6 H 0.097965 0.000000 + 7 H 0.116385 0.000000 + 8 H 0.116800 0.000000 + 9 H 0.171767 0.000000 + 10 H 0.169226 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0590 Y -0.6505 Z 0.3420 + Tot 1.2890 + Quadrupole Moments (Debye-Ang) + XX -24.4085 XY 2.1681 YY -20.1368 + XZ -0.1509 YZ 0.0521 ZZ -19.2078 + Octopole Moments (Debye-Ang^2) + XXX 3.6595 XXY -3.4519 XYY -1.8486 + YYY -1.3673 XXZ -0.9487 XYZ 0.8193 + YYZ 0.7629 XZZ -1.9508 YZZ 0.5546 + ZZZ 2.5918 + Hexadecapole Moments (Debye-Ang^3) + XXXX -180.8394 XXXY 19.5925 XXYY -36.4321 + XYYY 14.3204 YYYY -49.4402 XXXZ 18.0040 + XXYZ -0.5333 XYYZ 5.0734 YYYZ 0.9416 + XXZZ -36.0504 XYZZ 4.5396 YYZZ -19.7487 + XZZZ 14.1699 YZZZ 4.0586 ZZZZ -58.4544 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004976 0.0002252 -0.0010401 0.0001945 -0.0002051 0.0003582 + 2 0.0015058 -0.0005744 -0.0016308 -0.0003592 0.0004842 -0.0012478 + 3 0.0031803 0.0003302 -0.0010450 -0.0000536 -0.0017458 -0.0012973 + 7 8 9 10 + 1 -0.0003528 0.0011131 -0.0001644 0.0003690 + 2 0.0010888 0.0005010 0.0001386 0.0000938 + 3 0.0006248 0.0002599 0.0001957 -0.0004492 + Max gradient component = 3.180E-03 + RMS gradient = 9.748E-04 + Gradient time: CPU 6.02 s wall 6.30 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2019495165 -0.3430114484 -0.1385508076 + 2 C -0.1223544524 0.3587101237 -0.4203816655 + 3 N -1.1853931630 0.1066140780 0.5502238924 + 4 H 1.0418388566 -1.4058869562 0.0534969625 + 5 H 1.6933357809 0.0894103775 0.7310825590 + 6 H 1.8841963137 -0.2644860333 -0.9879923254 + 7 H -0.5024258766 0.0735755536 -1.4008956594 + 8 H 0.0447836264 1.4372309014 -0.4622730890 + 9 H -1.3770787277 -0.8869761262 0.6011127742 + 10 H -0.8748550211 0.3832170627 1.4745350993 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152407582 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 50.000 50.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015488 0.045019 0.072104 0.075921 0.081264 0.082459 + 0.114709 0.148665 0.159958 0.160000 0.161503 0.204206 + 0.223249 0.296113 0.346818 0.347105 0.347363 0.348597 + 0.366430 0.377772 0.453968 0.457904 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00018191 + Step Taken. Stepsize is 0.092856 + + Maximum Tolerance Cnvgd? + Gradient 0.001746 0.000300 NO + Displacement 0.065259 0.001200 NO + Energy change -0.000635 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.077986 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2009129342 -0.3447800883 -0.1451889468 + 2 C -0.1218630400 0.3618478005 -0.4219697962 + 3 N -1.1808767389 0.1083514511 0.5529339904 + 4 H 1.0358552715 -1.4070421399 0.0443766356 + 5 H 1.6790945403 0.0718348379 0.7414520423 + 6 H 1.8950365354 -0.2488487875 -0.9813620691 + 7 H -0.5066353577 0.0647481995 -1.3981531638 + 8 H 0.0417874486 1.4396485853 -0.4752707088 + 9 H -1.3668899929 -0.8863570539 0.6065347535 + 10 H -0.8724247475 0.3889947280 1.4770050034 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9947949350 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525014 + N ( 3) 2.523019 1.461577 + H ( 4) 1.091595 2.164893 2.732938 + H ( 5) 1.090118 2.163586 2.866410 1.756914 + H ( 6) 1.090961 2.180311 3.455850 1.769673 1.765661 + H ( 7) 2.157163 1.090528 2.064762 2.574167 3.058656 2.457659 + H ( 8) 2.153302 1.091456 2.079535 3.059714 2.456034 2.557672 + H ( 9) 2.729836 2.041061 1.013370 2.521967 3.195991 3.683476 + H ( 10) 2.732886 2.042103 1.013810 2.986588 2.674300 3.756229 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744371 + H ( 9) 2.379793 2.926598 + H ( 10) 2.916414 2.398132 1.621338 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000045 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.60E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0800143986 3.48E-02 + 2 -134.9355923312 1.34E-02 + 3 -135.1003941011 3.99E-03 + 4 -135.1224590553 2.88E-03 + 5 -135.1522032883 2.89E-04 + 6 -135.1525070035 5.85E-05 + 7 -135.1525218231 8.43E-06 + 8 -135.1525221593 3.06E-06 + 9 -135.1525221957 8.75E-07 + 10 -135.1525221996 1.08E-07 + 11 -135.1525221996 2.66E-08 + 12 -135.1525221996 5.46E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 26.07 s + SCF energy in the final basis set = -135.1525221996 + Total energy in the final basis set = -135.1525221996 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.477 -0.474 -0.423 -0.398 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.178 0.214 + 0.259 0.291 0.304 0.354 0.365 0.368 0.420 0.448 + 0.468 0.484 0.503 0.513 0.526 0.534 0.550 0.586 + 0.597 0.621 0.635 0.674 0.761 0.787 0.815 0.860 + 0.868 0.944 0.973 1.008 1.024 1.053 1.095 1.102 + 1.125 1.165 1.189 1.202 1.216 1.226 1.250 1.306 + 1.319 1.328 1.344 1.362 1.419 1.425 1.461 1.491 + 1.567 1.568 1.605 1.622 1.688 1.751 1.862 1.875 + 2.240 2.267 2.312 2.333 2.415 2.431 2.484 2.545 + 2.607 2.661 2.673 2.676 2.791 2.810 2.834 2.848 + 2.890 2.915 2.938 2.982 2.991 3.000 3.073 3.076 + 3.104 3.121 3.142 3.216 3.222 3.247 3.270 3.308 + 3.318 3.332 3.357 3.399 3.434 3.438 3.472 3.491 + 3.500 3.530 3.549 3.626 3.642 3.652 3.680 3.731 + 3.755 3.785 3.810 3.817 3.848 3.889 3.894 3.922 + 3.934 3.958 3.994 4.031 4.045 4.076 4.112 4.125 + 4.157 4.189 4.195 4.255 4.265 4.311 4.319 4.355 + 4.373 4.468 4.478 4.691 4.701 4.749 4.762 4.811 + 4.833 4.871 4.878 4.926 4.964 5.029 5.103 5.128 + 5.176 5.240 5.265 5.296 5.320 5.356 5.370 5.442 + 5.517 5.552 5.663 5.747 5.774 5.806 5.809 5.875 + 6.035 6.063 6.142 6.720 12.112 12.792 13.407 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.477 -0.474 -0.423 -0.398 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.178 0.214 + 0.259 0.291 0.304 0.354 0.365 0.368 0.420 0.448 + 0.468 0.484 0.503 0.513 0.526 0.534 0.550 0.586 + 0.597 0.621 0.635 0.674 0.761 0.787 0.815 0.860 + 0.868 0.944 0.973 1.008 1.024 1.053 1.095 1.102 + 1.125 1.165 1.189 1.202 1.216 1.226 1.250 1.306 + 1.319 1.328 1.344 1.362 1.419 1.425 1.461 1.491 + 1.567 1.568 1.605 1.622 1.688 1.751 1.862 1.875 + 2.240 2.267 2.312 2.333 2.415 2.431 2.484 2.545 + 2.607 2.661 2.673 2.676 2.791 2.810 2.834 2.848 + 2.890 2.915 2.938 2.982 2.991 3.000 3.073 3.076 + 3.104 3.121 3.142 3.216 3.222 3.247 3.270 3.308 + 3.318 3.332 3.357 3.399 3.434 3.438 3.472 3.491 + 3.500 3.530 3.549 3.626 3.642 3.652 3.680 3.731 + 3.755 3.785 3.810 3.817 3.848 3.889 3.894 3.922 + 3.934 3.958 3.994 4.031 4.045 4.076 4.112 4.125 + 4.157 4.189 4.195 4.255 4.265 4.311 4.319 4.355 + 4.373 4.468 4.478 4.691 4.701 4.749 4.762 4.811 + 4.833 4.871 4.878 4.926 4.964 5.029 5.103 5.128 + 5.176 5.240 5.265 5.296 5.320 5.356 5.370 5.442 + 5.517 5.552 5.663 5.747 5.774 5.806 5.809 5.875 + 6.035 6.063 6.142 6.720 12.112 12.792 13.407 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321759 0.000000 + 2 C -0.133741 0.000000 + 3 N -0.419746 0.000000 + 4 H 0.098697 0.000000 + 5 H 0.102950 0.000000 + 6 H 0.098965 0.000000 + 7 H 0.115857 0.000000 + 8 H 0.117590 0.000000 + 9 H 0.171799 0.000000 + 10 H 0.169389 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0584 Y -0.6433 Z 0.3459 + Tot 1.2860 + Quadrupole Moments (Debye-Ang) + XX -24.4197 XY 2.1523 YY -20.1254 + XZ -0.1658 YZ 0.0210 ZZ -19.2107 + Octopole Moments (Debye-Ang^2) + XXX 3.6417 XXY -3.4213 XYY -1.8958 + YYY -1.3634 XXZ -0.9897 XYZ 0.7617 + YYZ 0.7902 XZZ -1.9564 YZZ 0.5558 + ZZZ 2.7280 + Hexadecapole Moments (Debye-Ang^3) + XXXX -180.1360 XXXY 19.5638 XXYY -36.4087 + XYYY 14.3864 YYYY -49.5019 XXXZ 17.9564 + XXYZ -0.6056 XYYZ 5.1094 YYYZ 0.8796 + XXZZ -35.9792 XYZZ 4.5862 YYZZ -19.7867 + XZZZ 14.2701 YZZZ 4.0701 ZZZZ -58.7981 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003514 0.0009492 -0.0010838 -0.0000148 -0.0002736 0.0003209 + 2 -0.0002378 0.0017862 -0.0018494 0.0001098 0.0000829 -0.0004429 + 3 -0.0011101 0.0018463 -0.0012720 0.0016006 -0.0006596 -0.0006324 + 7 8 9 10 + 1 -0.0004477 0.0008155 -0.0000669 0.0001525 + 2 0.0003602 0.0002289 -0.0000576 0.0000196 + 3 0.0004264 -0.0002753 0.0002197 -0.0001435 + Max gradient component = 1.849E-03 + RMS gradient = 8.230E-04 + Gradient time: CPU 5.99 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2009129342 -0.3447800883 -0.1451889468 + 2 C -0.1218630400 0.3618478005 -0.4219697962 + 3 N -1.1808767389 0.1083514511 0.5529339904 + 4 H 1.0358552715 -1.4070421399 0.0443766356 + 5 H 1.6790945403 0.0718348379 0.7414520423 + 6 H 1.8950365354 -0.2488487875 -0.9813620691 + 7 H -0.5066353577 0.0647481995 -1.3981531638 + 8 H 0.0417874486 1.4396485853 -0.4752707088 + 9 H -1.3668899929 -0.8863570539 0.6065347535 + 10 H -0.8724247475 0.3889947280 1.4770050034 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152522200 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 50.000 50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014621 0.045012 0.071991 0.074540 0.081207 0.082404 + 0.114745 0.139735 0.158737 0.159962 0.160000 0.160372 + 0.191431 0.221135 0.295651 0.346793 0.347111 0.347325 + 0.348606 0.353724 0.370346 0.454025 0.457086 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003250 + Step Taken. Stepsize is 0.028108 + + Maximum Tolerance Cnvgd? + Gradient 0.001173 0.000300 NO + Displacement 0.016148 0.001200 NO + Energy change -0.000115 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.027672 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2009257118 -0.3454916085 -0.1476782626 + 2 C -0.1219097471 0.3623865549 -0.4228514791 + 3 N -1.1788313910 0.1092704853 0.5538662406 + 4 H 1.0323826207 -1.4069886378 0.0418359437 + 5 H 1.6762995415 0.0649043840 0.7445969442 + 6 H 1.8982182634 -0.2437658546 -0.9790689533 + 7 H -0.5049775367 0.0612995753 -1.3990607395 + 8 H 0.0363683906 1.4403891762 -0.4772236535 + 9 H -1.3636410719 -0.8855286496 0.6084002557 + 10 H -0.8708379284 0.3919221075 1.4775414442 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0040316967 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525354 + N ( 3) 2.522344 1.461208 + H ( 4) 1.091375 2.163103 2.729594 + H ( 5) 1.091128 2.164483 2.861838 1.753560 + H ( 6) 1.089851 2.181219 3.455830 1.773416 1.765092 + H ( 7) 2.154424 1.091045 2.066471 2.568176 3.058309 2.458619 + H ( 8) 2.157351 1.090916 2.076471 3.060887 2.464585 2.560217 + H ( 9) 2.727691 2.040262 1.013289 2.516713 3.187964 3.683971 + H ( 10) 2.734469 2.042856 1.013868 2.986566 2.670591 3.755890 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744915 + H ( 9) 2.379850 2.923782 + H ( 10) 2.918562 2.396542 1.621771 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000045 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.60E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0802928799 3.48E-02 + 2 -134.9356321333 1.34E-02 + 3 -135.1004200693 3.99E-03 + 4 -135.1224775498 2.88E-03 + 5 -135.1522216083 2.89E-04 + 6 -135.1525252628 5.84E-05 + 7 -135.1525400575 8.42E-06 + 8 -135.1525403933 3.06E-06 + 9 -135.1525404296 8.74E-07 + 10 -135.1525404335 1.08E-07 + 11 -135.1525404336 2.67E-08 + 12 -135.1525404336 5.58E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 26.24 s + SCF energy in the final basis set = -135.1525404336 + Total energy in the final basis set = -135.1525404336 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.477 -0.474 -0.423 -0.398 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.149 0.162 0.178 0.214 + 0.259 0.291 0.304 0.354 0.365 0.369 0.419 0.447 + 0.468 0.484 0.502 0.513 0.526 0.534 0.550 0.586 + 0.597 0.620 0.635 0.674 0.761 0.787 0.815 0.860 + 0.867 0.945 0.973 1.008 1.024 1.054 1.094 1.103 + 1.126 1.164 1.189 1.202 1.215 1.225 1.250 1.306 + 1.319 1.328 1.344 1.361 1.419 1.425 1.461 1.491 + 1.565 1.569 1.605 1.622 1.688 1.751 1.864 1.874 + 2.241 2.268 2.310 2.333 2.415 2.430 2.484 2.545 + 2.607 2.662 2.673 2.675 2.791 2.809 2.834 2.848 + 2.891 2.915 2.938 2.982 2.990 3.001 3.073 3.078 + 3.104 3.120 3.143 3.217 3.222 3.247 3.270 3.308 + 3.317 3.332 3.357 3.400 3.433 3.439 3.472 3.492 + 3.500 3.530 3.549 3.625 3.643 3.651 3.680 3.730 + 3.756 3.785 3.811 3.817 3.848 3.888 3.894 3.924 + 3.934 3.958 3.994 4.032 4.045 4.076 4.114 4.126 + 4.157 4.190 4.194 4.255 4.265 4.311 4.319 4.355 + 4.372 4.468 4.478 4.693 4.701 4.750 4.761 4.811 + 4.834 4.871 4.878 4.925 4.964 5.029 5.101 5.131 + 5.175 5.241 5.265 5.295 5.320 5.355 5.371 5.441 + 5.517 5.552 5.664 5.746 5.774 5.807 5.809 5.875 + 6.035 6.063 6.143 6.720 12.115 12.797 13.408 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.477 -0.474 -0.423 -0.398 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.149 0.162 0.178 0.214 + 0.259 0.291 0.304 0.354 0.365 0.369 0.419 0.447 + 0.468 0.484 0.502 0.513 0.526 0.534 0.550 0.586 + 0.597 0.620 0.635 0.674 0.761 0.787 0.815 0.860 + 0.867 0.945 0.973 1.008 1.024 1.054 1.094 1.103 + 1.126 1.164 1.189 1.202 1.215 1.225 1.250 1.306 + 1.319 1.328 1.344 1.361 1.419 1.425 1.461 1.491 + 1.565 1.569 1.605 1.622 1.688 1.751 1.864 1.874 + 2.241 2.268 2.310 2.333 2.415 2.430 2.484 2.545 + 2.607 2.662 2.673 2.675 2.791 2.809 2.834 2.848 + 2.891 2.915 2.938 2.982 2.990 3.001 3.073 3.078 + 3.104 3.120 3.143 3.217 3.222 3.247 3.270 3.308 + 3.317 3.332 3.357 3.400 3.433 3.439 3.472 3.492 + 3.500 3.530 3.549 3.625 3.643 3.651 3.680 3.730 + 3.756 3.785 3.811 3.817 3.848 3.888 3.894 3.924 + 3.934 3.958 3.994 4.032 4.045 4.076 4.114 4.126 + 4.157 4.190 4.194 4.255 4.265 4.311 4.319 4.355 + 4.372 4.468 4.478 4.693 4.701 4.750 4.761 4.811 + 4.834 4.871 4.878 4.925 4.964 5.029 5.101 5.131 + 5.175 5.241 5.265 5.295 5.320 5.355 5.371 5.441 + 5.517 5.552 5.664 5.746 5.774 5.807 5.809 5.875 + 6.035 6.063 6.143 6.720 12.115 12.797 13.408 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321688 0.000000 + 2 C -0.133847 0.000000 + 3 N -0.419888 0.000000 + 4 H 0.098792 0.000000 + 5 H 0.102266 0.000000 + 6 H 0.099401 0.000000 + 7 H 0.115643 0.000000 + 8 H 0.117958 0.000000 + 9 H 0.171665 0.000000 + 10 H 0.169697 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0563 Y -0.6402 Z 0.3474 + Tot 1.2831 + Quadrupole Moments (Debye-Ang) + XX -24.4218 XY 2.1428 YY -20.1238 + XZ -0.1712 YZ 0.0149 ZZ -19.2081 + Octopole Moments (Debye-Ang^2) + XXX 3.6280 XXY -3.4031 XYY -1.9267 + YYY -1.3499 XXZ -0.9946 XYZ 0.7391 + YYZ 0.8089 XZZ -1.9587 YZZ 0.5584 + ZZZ 2.7728 + Hexadecapole Moments (Debye-Ang^3) + XXXX -179.8269 XXXY 19.5883 XXYY -36.4069 + XYYY 14.4209 YYYY -49.5145 XXXZ 17.9327 + XXYZ -0.6372 XYYZ 5.1255 YYYZ 0.8526 + XXZZ -35.9609 XYZZ 4.6054 YYZZ -19.8038 + XZZZ 14.2905 YZZZ 4.0664 ZZZZ -58.9081 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000476 0.0008889 -0.0007679 -0.0002141 -0.0000610 0.0000654 + 2 -0.0011205 0.0022574 -0.0014856 0.0003857 -0.0000573 -0.0000801 + 3 -0.0031246 0.0021170 -0.0011358 0.0022412 -0.0000873 -0.0000759 + 7 8 9 10 + 1 -0.0001436 0.0001940 0.0000373 0.0000486 + 2 0.0000669 0.0000130 -0.0000068 0.0000274 + 3 0.0000982 -0.0001017 0.0000724 -0.0000034 + Max gradient component = 3.125E-03 + RMS gradient = 1.014E-03 + Gradient time: CPU 6.04 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2009257118 -0.3454916085 -0.1476782626 + 2 C -0.1219097471 0.3623865549 -0.4228514791 + 3 N -1.1788313910 0.1092704853 0.5538662406 + 4 H 1.0323826207 -1.4069886378 0.0418359437 + 5 H 1.6762995415 0.0649043840 0.7445969442 + 6 H 1.8982182634 -0.2437658546 -0.9790689533 + 7 H -0.5049775367 0.0612995753 -1.3990607395 + 8 H 0.0363683906 1.4403891762 -0.4772236535 + 9 H -1.3636410719 -0.8855286496 0.6084002557 + 10 H -0.8708379284 0.3919221075 1.4775414442 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152540434 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 50.000 50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016051 0.044599 0.069473 0.073476 0.081085 0.082332 + 0.114805 0.124648 0.157098 0.159995 0.160033 0.160490 + 0.188015 0.220790 0.295518 0.346093 0.346990 0.347139 + 0.348222 0.349776 0.369530 0.454092 0.456580 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000151 + Step Taken. Stepsize is 0.004458 + + Maximum Tolerance Cnvgd? + Gradient 0.000236 0.000300 YES + Displacement 0.002163 0.001200 NO + Energy change -0.000018 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004341 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2010848907 -0.3454536591 -0.1477980231 + 2 C -0.1219270207 0.3622022146 -0.4230619763 + 3 N -1.1784827333 0.1092897901 0.5540120043 + 4 H 1.0318280555 -1.4067423709 0.0420881328 + 5 H 1.6768661704 0.0647370809 0.7445505123 + 6 H 1.8981133342 -0.2437268075 -0.9791851011 + 7 H -0.5038863805 0.0610449245 -1.3997630188 + 8 H 0.0351628963 1.4403736108 -0.4766038735 + 9 H -1.3642829143 -0.8852868218 0.6084581624 + 10 H -0.8704794451 0.3919595711 1.4776609215 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0044800388 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525420 + N ( 3) 2.522235 1.461146 + H ( 4) 1.091347 2.162563 2.728716 + H ( 5) 1.091288 2.165055 2.862046 1.753505 + H ( 6) 1.089680 2.181052 3.455540 1.773712 1.765040 + H ( 7) 2.153969 1.091116 2.067521 2.567441 3.058394 2.457514 + H ( 8) 2.157931 1.090870 2.075305 3.060793 2.465519 2.561126 + H ( 9) 2.728453 2.040517 1.013247 2.516752 3.188990 3.684486 + H ( 10) 2.734460 2.043028 1.013852 2.985795 2.670860 3.755702 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745092 + H ( 9) 2.380920 2.923098 + H ( 10) 2.919497 2.395519 1.621947 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000045 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0802915720 3.48E-02 + 2 -134.9356529556 1.34E-02 + 3 -135.1004276989 3.99E-03 + 4 -135.1224787115 2.88E-03 + 5 -135.1522226503 2.89E-04 + 6 -135.1525261394 5.84E-05 + 7 -135.1525409305 8.42E-06 + 8 -135.1525412661 3.06E-06 + 9 -135.1525413025 8.75E-07 + 10 -135.1525413063 1.08E-07 + 11 -135.1525413064 2.67E-08 + 12 -135.1525413064 5.57E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.21 s wall 25.29 s + SCF energy in the final basis set = -135.1525413064 + Total energy in the final basis set = -135.1525413064 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.477 -0.474 -0.423 -0.398 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.149 0.162 0.178 0.214 + 0.259 0.292 0.304 0.354 0.365 0.369 0.419 0.447 + 0.468 0.484 0.502 0.513 0.526 0.534 0.550 0.586 + 0.597 0.620 0.636 0.674 0.761 0.787 0.816 0.860 + 0.867 0.945 0.973 1.008 1.024 1.054 1.095 1.103 + 1.126 1.164 1.189 1.202 1.215 1.225 1.250 1.306 + 1.319 1.328 1.344 1.361 1.419 1.425 1.461 1.491 + 1.565 1.569 1.605 1.622 1.688 1.751 1.864 1.874 + 2.241 2.268 2.310 2.334 2.415 2.430 2.484 2.544 + 2.607 2.662 2.673 2.675 2.791 2.809 2.834 2.848 + 2.891 2.915 2.938 2.982 2.990 3.001 3.073 3.078 + 3.104 3.120 3.143 3.217 3.221 3.247 3.270 3.308 + 3.317 3.332 3.357 3.400 3.433 3.439 3.472 3.492 + 3.500 3.530 3.549 3.625 3.643 3.652 3.681 3.730 + 3.756 3.785 3.811 3.817 3.848 3.888 3.893 3.924 + 3.934 3.958 3.994 4.032 4.045 4.076 4.114 4.126 + 4.156 4.190 4.194 4.255 4.265 4.311 4.320 4.355 + 4.372 4.467 4.478 4.693 4.701 4.750 4.760 4.811 + 4.835 4.872 4.878 4.924 4.964 5.029 5.101 5.131 + 5.176 5.241 5.265 5.295 5.320 5.355 5.371 5.441 + 5.517 5.552 5.664 5.746 5.774 5.806 5.809 5.876 + 6.035 6.063 6.143 6.720 12.115 12.798 13.409 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.477 -0.474 -0.423 -0.398 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.149 0.162 0.178 0.214 + 0.259 0.292 0.304 0.354 0.365 0.369 0.419 0.447 + 0.468 0.484 0.502 0.513 0.526 0.534 0.550 0.586 + 0.597 0.620 0.636 0.674 0.761 0.787 0.816 0.860 + 0.867 0.945 0.973 1.008 1.024 1.054 1.095 1.103 + 1.126 1.164 1.189 1.202 1.215 1.225 1.250 1.306 + 1.319 1.328 1.344 1.361 1.419 1.425 1.461 1.491 + 1.565 1.569 1.605 1.622 1.688 1.751 1.864 1.874 + 2.241 2.268 2.310 2.334 2.415 2.430 2.484 2.544 + 2.607 2.662 2.673 2.675 2.791 2.809 2.834 2.848 + 2.891 2.915 2.938 2.982 2.990 3.001 3.073 3.078 + 3.104 3.120 3.143 3.217 3.221 3.247 3.270 3.308 + 3.317 3.332 3.357 3.400 3.433 3.439 3.472 3.492 + 3.500 3.530 3.549 3.625 3.643 3.652 3.681 3.730 + 3.756 3.785 3.811 3.817 3.848 3.888 3.893 3.924 + 3.934 3.958 3.994 4.032 4.045 4.076 4.114 4.126 + 4.156 4.190 4.194 4.255 4.265 4.311 4.320 4.355 + 4.372 4.467 4.478 4.693 4.701 4.750 4.760 4.811 + 4.835 4.872 4.878 4.924 4.964 5.029 5.101 5.131 + 5.176 5.241 5.265 5.295 5.320 5.355 5.371 5.441 + 5.517 5.552 5.664 5.746 5.774 5.806 5.809 5.876 + 6.035 6.063 6.143 6.720 12.115 12.798 13.409 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321615 0.000000 + 2 C -0.133838 0.000000 + 3 N -0.420021 0.000000 + 4 H 0.098769 0.000000 + 5 H 0.102205 0.000000 + 6 H 0.099417 0.000000 + 7 H 0.115639 0.000000 + 8 H 0.117981 0.000000 + 9 H 0.171659 0.000000 + 10 H 0.169803 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0545 Y -0.6401 Z 0.3472 + Tot 1.2815 + Quadrupole Moments (Debye-Ang) + XX -24.4192 XY 2.1434 YY -20.1258 + XZ -0.1716 YZ 0.0157 ZZ -19.2057 + Octopole Moments (Debye-Ang^2) + XXX 3.6111 XXY -3.4030 XYY -1.9332 + YYY -1.3456 XXZ -0.9905 XYZ 0.7391 + YYZ 0.8114 XZZ -1.9603 YZZ 0.5586 + ZZZ 2.7734 + Hexadecapole Moments (Debye-Ang^3) + XXXX -179.7868 XXXY 19.5985 XXYY -36.4067 + XYYY 14.4213 YYYY -49.5097 XXXZ 17.9312 + XXYZ -0.6416 XYYZ 5.1284 YYYZ 0.8518 + XXZZ -35.9622 XYZZ 4.6057 YYZZ -19.8075 + XZZZ 14.2883 YZZZ 4.0658 ZZZZ -58.9134 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000167 0.0008012 -0.0006320 -0.0002730 0.0000147 -0.0000070 + 2 -0.0012039 0.0021613 -0.0013866 0.0004197 -0.0000517 -0.0000393 + 3 -0.0033008 0.0019732 -0.0010230 0.0022775 -0.0000036 0.0000024 + 7 8 9 10 + 1 -0.0000179 0.0000614 0.0000181 0.0000179 + 2 0.0000502 -0.0000006 0.0000168 0.0000340 + 3 -0.0000034 0.0000032 0.0000499 0.0000246 + Max gradient component = 3.301E-03 + RMS gradient = 1.006E-03 + Gradient time: CPU 5.97 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2010848907 -0.3454536591 -0.1477980231 + 2 C -0.1219270207 0.3622022146 -0.4230619763 + 3 N -1.1784827333 0.1092897901 0.5540120043 + 4 H 1.0318280555 -1.4067423709 0.0420881328 + 5 H 1.6768661704 0.0647370809 0.7445505123 + 6 H 1.8981133342 -0.2437268075 -0.9791851011 + 7 H -0.5038863805 0.0610449245 -1.3997630188 + 8 H 0.0351628963 1.4403736108 -0.4766038735 + 9 H -1.3642829143 -0.8852868218 0.6084581624 + 10 H -0.8704794451 0.3919595711 1.4776609215 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152541306 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 50.000 50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015586 0.036851 0.065797 0.074393 0.080879 0.082202 + 0.114854 0.133093 0.157513 0.159995 0.160124 0.160914 + 0.190810 0.221108 0.295299 0.346632 0.347131 0.347291 + 0.348478 0.353893 0.369204 0.453769 0.456655 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002101 + + Maximum Tolerance Cnvgd? + Gradient 0.000045 0.000300 YES + Displacement 0.001281 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525420 + N ( 3) 2.522235 1.461146 + H ( 4) 1.091347 2.162563 2.728716 + H ( 5) 1.091288 2.165055 2.862046 1.753505 + H ( 6) 1.089680 2.181052 3.455540 1.773712 1.765040 + H ( 7) 2.153969 1.091116 2.067521 2.567441 3.058394 2.457514 + H ( 8) 2.157931 1.090870 2.075305 3.060793 2.465519 2.561126 + H ( 9) 2.728453 2.040517 1.013247 2.516752 3.188990 3.684486 + H ( 10) 2.734460 2.043028 1.013852 2.985795 2.670860 3.755702 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745092 + H ( 9) 2.380920 2.923098 + H ( 10) 2.919497 2.395519 1.621947 + + Final energy is -135.152541306401 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2010848907 -0.3454536591 -0.1477980231 + 2 C -0.1219270207 0.3622022146 -0.4230619763 + 3 N -1.1784827333 0.1092897901 0.5540120043 + 4 H 1.0318280555 -1.4067423709 0.0420881328 + 5 H 1.6768661704 0.0647370809 0.7445505123 + 6 H 1.8981133342 -0.2437268075 -0.9791851011 + 7 H -0.5038863805 0.0610449245 -1.3997630188 + 8 H 0.0351628963 1.4403736108 -0.4766038735 + 9 H -1.3642829143 -0.8852868218 0.6084581624 + 10 H -0.8704794451 0.3919595711 1.4776609215 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090870 +H 1 1.091116 2 106.216704 +N 1 1.461146 2 107.940406 3 114.836014 0 +H 4 1.013247 1 109.781285 2 -178.535036 0 +H 4 1.013852 1 109.954576 2 64.873638 0 +C 1 1.525420 2 110.027372 3 -118.664430 0 +H 7 1.089680 1 111.950195 2 66.330219 0 +H 7 1.091288 1 110.567658 2 -54.207100 0 +H 7 1.091347 1 110.366123 2 -172.285566 0 +$end + +PES scan, value: 50.0000 energy: -135.1525413064 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525420 + N ( 3) 2.522235 1.461146 + H ( 4) 1.091347 2.162563 2.728716 + H ( 5) 1.091288 2.165055 2.862046 1.753505 + H ( 6) 1.089680 2.181052 3.455540 1.773712 1.765040 + H ( 7) 2.153969 1.091116 2.067521 2.567441 3.058394 2.457514 + H ( 8) 2.157931 1.090870 2.075305 3.060793 2.465519 2.561126 + H ( 9) 2.728453 2.040517 1.013247 2.516752 3.188990 3.684486 + H ( 10) 2.734460 2.043028 1.013852 2.985795 2.670860 3.755702 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745092 + H ( 9) 2.380920 2.923098 + H ( 10) 2.919497 2.395519 1.621947 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000045 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0802915765 3.48E-02 + 2 -134.9356529602 1.34E-02 + 3 -135.1004277034 3.99E-03 + 4 -135.1224787160 2.88E-03 + 5 -135.1522226548 2.89E-04 + 6 -135.1525261439 5.84E-05 + 7 -135.1525409350 8.42E-06 + 8 -135.1525412707 3.06E-06 + 9 -135.1525413070 8.75E-07 + 10 -135.1525413108 1.08E-07 + 11 -135.1525413109 2.67E-08 + 12 -135.1525413109 5.57E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 24.35 s + SCF energy in the final basis set = -135.1525413109 + Total energy in the final basis set = -135.1525413109 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.477 -0.474 -0.423 -0.398 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.149 0.162 0.178 0.214 + 0.259 0.292 0.304 0.354 0.365 0.369 0.419 0.447 + 0.468 0.484 0.502 0.513 0.526 0.534 0.550 0.586 + 0.597 0.620 0.636 0.674 0.761 0.787 0.816 0.860 + 0.867 0.945 0.973 1.008 1.024 1.054 1.095 1.103 + 1.126 1.164 1.189 1.202 1.215 1.225 1.250 1.306 + 1.319 1.328 1.344 1.361 1.419 1.425 1.461 1.491 + 1.565 1.569 1.605 1.622 1.688 1.751 1.864 1.874 + 2.241 2.268 2.310 2.334 2.415 2.430 2.484 2.544 + 2.607 2.662 2.673 2.675 2.791 2.809 2.834 2.848 + 2.891 2.915 2.938 2.982 2.990 3.001 3.073 3.078 + 3.104 3.120 3.143 3.217 3.221 3.247 3.270 3.308 + 3.317 3.332 3.357 3.400 3.433 3.439 3.472 3.492 + 3.500 3.530 3.549 3.625 3.643 3.652 3.681 3.730 + 3.756 3.785 3.811 3.817 3.848 3.888 3.893 3.924 + 3.934 3.958 3.994 4.032 4.045 4.076 4.114 4.126 + 4.156 4.190 4.194 4.255 4.265 4.311 4.320 4.355 + 4.372 4.467 4.478 4.693 4.701 4.750 4.760 4.811 + 4.835 4.872 4.878 4.924 4.964 5.029 5.101 5.131 + 5.176 5.241 5.265 5.295 5.320 5.355 5.371 5.441 + 5.517 5.552 5.664 5.746 5.774 5.806 5.809 5.876 + 6.035 6.063 6.143 6.720 12.115 12.798 13.409 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.477 -0.474 -0.423 -0.398 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.149 0.162 0.178 0.214 + 0.259 0.292 0.304 0.354 0.365 0.369 0.419 0.447 + 0.468 0.484 0.502 0.513 0.526 0.534 0.550 0.586 + 0.597 0.620 0.636 0.674 0.761 0.787 0.816 0.860 + 0.867 0.945 0.973 1.008 1.024 1.054 1.095 1.103 + 1.126 1.164 1.189 1.202 1.215 1.225 1.250 1.306 + 1.319 1.328 1.344 1.361 1.419 1.425 1.461 1.491 + 1.565 1.569 1.605 1.622 1.688 1.751 1.864 1.874 + 2.241 2.268 2.310 2.334 2.415 2.430 2.484 2.544 + 2.607 2.662 2.673 2.675 2.791 2.809 2.834 2.848 + 2.891 2.915 2.938 2.982 2.990 3.001 3.073 3.078 + 3.104 3.120 3.143 3.217 3.221 3.247 3.270 3.308 + 3.317 3.332 3.357 3.400 3.433 3.439 3.472 3.492 + 3.500 3.530 3.549 3.625 3.643 3.652 3.681 3.730 + 3.756 3.785 3.811 3.817 3.848 3.888 3.893 3.924 + 3.934 3.958 3.994 4.032 4.045 4.076 4.114 4.126 + 4.156 4.190 4.194 4.255 4.265 4.311 4.320 4.355 + 4.372 4.467 4.478 4.693 4.701 4.750 4.760 4.811 + 4.835 4.872 4.878 4.924 4.964 5.029 5.101 5.131 + 5.176 5.241 5.265 5.295 5.320 5.355 5.371 5.441 + 5.517 5.552 5.664 5.746 5.774 5.806 5.809 5.876 + 6.035 6.063 6.143 6.720 12.115 12.798 13.409 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321615 0.000000 + 2 C -0.133838 0.000000 + 3 N -0.420021 0.000000 + 4 H 0.098769 0.000000 + 5 H 0.102205 0.000000 + 6 H 0.099417 0.000000 + 7 H 0.115639 0.000000 + 8 H 0.117981 0.000000 + 9 H 0.171659 0.000000 + 10 H 0.169803 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0545 Y -0.6401 Z 0.3472 + Tot 1.2815 + Quadrupole Moments (Debye-Ang) + XX -24.4192 XY 2.1434 YY -20.1258 + XZ -0.1716 YZ 0.0157 ZZ -19.2057 + Octopole Moments (Debye-Ang^2) + XXX 3.6111 XXY -3.4030 XYY -1.9332 + YYY -1.3456 XXZ -0.9905 XYZ 0.7391 + YYZ 0.8114 XZZ -1.9603 YZZ 0.5586 + ZZZ 2.7734 + Hexadecapole Moments (Debye-Ang^3) + XXXX -179.7868 XXXY 19.5985 XXYY -36.4067 + XYYY 14.4213 YYYY -49.5097 XXXZ 17.9312 + XXYZ -0.6416 XYYZ 5.1284 YYYZ 0.8518 + XXZZ -35.9622 XYZZ 4.6057 YYZZ -19.8075 + XZZZ 14.2883 YZZZ 4.0658 ZZZZ -58.9134 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000167 0.0008012 -0.0006320 -0.0002730 0.0000147 -0.0000070 + 2 -0.0012039 0.0021613 -0.0013866 0.0004197 -0.0000517 -0.0000393 + 3 -0.0033008 0.0019732 -0.0010230 0.0022775 -0.0000036 0.0000024 + 7 8 9 10 + 1 -0.0000179 0.0000614 0.0000181 0.0000179 + 2 0.0000502 -0.0000006 0.0000168 0.0000340 + 3 -0.0000034 0.0000032 0.0000499 0.0000246 + Max gradient component = 3.301E-03 + RMS gradient = 1.006E-03 + Gradient time: CPU 6.02 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2010848907 -0.3454536591 -0.1477980231 + 2 C -0.1219270207 0.3622022146 -0.4230619763 + 3 N -1.1784827333 0.1092897901 0.5540120043 + 4 H 1.0318280555 -1.4067423709 0.0420881328 + 5 H 1.6768661704 0.0647370809 0.7445505123 + 6 H 1.8981133342 -0.2437268075 -0.9791851011 + 7 H -0.5038863805 0.0610449245 -1.3997630188 + 8 H 0.0351628963 1.4403736108 -0.4766038735 + 9 H -1.3642829143 -0.8852868218 0.6084581624 + 10 H -0.8704794451 0.3919595711 1.4776609215 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152541311 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 50.000 60.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.054144 0.072149 0.076076 0.081278 + 0.082628 0.114237 0.135849 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220073 0.298504 0.346574 0.346642 + 0.346840 0.347123 0.348497 0.368212 0.453336 0.454332 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01489856 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01512110 + Step Taken. Stepsize is 0.171956 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171953 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.282736 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1992612350 -0.3476185034 -0.1266355638 + 2 C -0.1308512993 0.3325583757 -0.4350690112 + 3 N -1.1796987668 0.1268345133 0.5611184598 + 4 H 1.0614313042 -1.4273200405 -0.0473362163 + 5 H 1.6678548775 0.0456223941 0.7770634199 + 6 H 1.8921188089 -0.2071905272 -0.9558811044 + 7 H -0.4773051800 0.0406279187 -1.4276707073 + 8 H 0.0082463969 1.4140955806 -0.4658168021 + 9 H -1.3803600684 -0.8624557012 0.6486198821 + 10 H -0.8567004549 0.4332435227 1.4719653837 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9843984302 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525441 + N ( 3) 2.521421 1.461093 + H ( 4) 1.091348 2.160798 2.794330 + H ( 5) 1.091279 2.187908 2.856885 1.793584 + H ( 6) 1.089688 2.157541 3.442227 1.733266 1.765589 + H ( 7) 2.157383 1.091106 2.110941 2.535331 3.076132 2.428615 + H ( 8) 2.153415 1.090879 2.030480 3.059079 2.484305 2.533319 + H ( 9) 2.742357 2.040518 1.013221 2.601110 3.183193 3.703095 + H ( 10) 2.718869 2.042982 1.013833 3.073956 2.646983 3.722983 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745662 + H ( 9) 2.437632 2.890135 + H ( 10) 2.950589 2.337777 1.622021 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000048 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2594 shell pairs + There are 17838 function pairs ( 22340 Cartesian) + Smallest overlap matrix eigenvalue = 8.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0814316014 3.48E-02 + 2 -134.9351269957 1.34E-02 + 3 -135.0997199699 3.99E-03 + 4 -135.1217062209 2.88E-03 + 5 -135.1514955910 2.87E-04 + 6 -135.1517955330 5.87E-05 + 7 -135.1518104481 8.42E-06 + 8 -135.1518107842 2.98E-06 + 9 -135.1518108185 8.84E-07 + 10 -135.1518108224 1.09E-07 + 11 -135.1518108225 2.77E-08 + 12 -135.1518108225 6.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 25.43 s + SCF energy in the final basis set = -135.1518108225 + Total energy in the final basis set = -135.1518108225 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.504 + -0.480 -0.473 -0.421 -0.400 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.150 0.162 0.178 0.214 + 0.259 0.289 0.306 0.355 0.361 0.369 0.424 0.447 + 0.468 0.483 0.502 0.512 0.528 0.535 0.550 0.586 + 0.595 0.625 0.639 0.675 0.760 0.787 0.811 0.859 + 0.862 0.949 0.970 1.007 1.028 1.056 1.094 1.102 + 1.124 1.180 1.187 1.201 1.205 1.216 1.249 1.313 + 1.321 1.337 1.344 1.361 1.421 1.426 1.453 1.495 + 1.564 1.581 1.601 1.619 1.689 1.752 1.847 1.876 + 2.237 2.279 2.312 2.331 2.414 2.437 2.480 2.545 + 2.602 2.658 2.674 2.678 2.790 2.813 2.834 2.848 + 2.892 2.916 2.940 2.980 2.994 3.002 3.069 3.076 + 3.104 3.124 3.141 3.212 3.219 3.245 3.274 3.306 + 3.316 3.329 3.361 3.391 3.431 3.444 3.475 3.485 + 3.507 3.523 3.558 3.629 3.640 3.652 3.691 3.736 + 3.754 3.787 3.810 3.826 3.844 3.871 3.904 3.919 + 3.933 3.960 3.990 4.016 4.050 4.075 4.115 4.124 + 4.148 4.186 4.203 4.249 4.267 4.304 4.322 4.356 + 4.372 4.463 4.477 4.678 4.709 4.740 4.772 4.818 + 4.830 4.863 4.885 4.935 4.974 5.032 5.101 5.118 + 5.190 5.234 5.254 5.307 5.337 5.354 5.377 5.439 + 5.517 5.556 5.663 5.731 5.778 5.792 5.828 5.879 + 6.031 6.065 6.152 6.717 12.113 12.824 13.390 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.504 + -0.480 -0.473 -0.421 -0.400 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.150 0.162 0.178 0.214 + 0.259 0.289 0.306 0.355 0.361 0.369 0.424 0.447 + 0.468 0.483 0.502 0.512 0.528 0.535 0.550 0.586 + 0.595 0.625 0.639 0.675 0.760 0.787 0.811 0.859 + 0.862 0.949 0.970 1.007 1.028 1.056 1.094 1.102 + 1.124 1.180 1.187 1.201 1.205 1.216 1.249 1.313 + 1.321 1.337 1.344 1.361 1.421 1.426 1.453 1.495 + 1.564 1.581 1.601 1.619 1.689 1.752 1.847 1.876 + 2.237 2.279 2.312 2.331 2.414 2.437 2.480 2.545 + 2.602 2.658 2.674 2.678 2.790 2.813 2.834 2.848 + 2.892 2.916 2.940 2.980 2.994 3.002 3.069 3.076 + 3.104 3.124 3.141 3.212 3.219 3.245 3.274 3.306 + 3.316 3.329 3.361 3.391 3.431 3.444 3.475 3.485 + 3.507 3.523 3.558 3.629 3.640 3.652 3.691 3.736 + 3.754 3.787 3.810 3.826 3.844 3.871 3.904 3.919 + 3.933 3.960 3.990 4.016 4.050 4.075 4.115 4.124 + 4.148 4.186 4.203 4.249 4.267 4.304 4.322 4.356 + 4.372 4.463 4.477 4.678 4.709 4.740 4.772 4.818 + 4.830 4.863 4.885 4.935 4.974 5.032 5.101 5.118 + 5.190 5.234 5.254 5.307 5.337 5.354 5.377 5.439 + 5.517 5.556 5.663 5.731 5.778 5.792 5.828 5.879 + 6.031 6.065 6.152 6.717 12.113 12.824 13.390 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321621 0.000000 + 2 C -0.137152 0.000000 + 3 N -0.418520 0.000000 + 4 H 0.100376 0.000000 + 5 H 0.104735 0.000000 + 6 H 0.096594 0.000000 + 7 H 0.118628 0.000000 + 8 H 0.117019 0.000000 + 9 H 0.168654 0.000000 + 10 H 0.171287 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0607 Y -0.6422 Z 0.3340 + Tot 1.2842 + Quadrupole Moments (Debye-Ang) + XX -24.4460 XY 2.1172 YY -20.1885 + XZ -0.1384 YZ 0.1793 ZZ -19.1024 + Octopole Moments (Debye-Ang^2) + XXX 3.6999 XXY -3.4006 XYY -1.7985 + YYY -1.2729 XXZ -0.8197 XYZ 0.8881 + YYZ 0.6870 XZZ -1.9543 YZZ 0.6713 + ZZZ 2.4716 + Hexadecapole Moments (Debye-Ang^3) + XXXX -180.0124 XXXY 20.4440 XXYY -36.3899 + XYYY 14.6988 YYYY -49.0188 XXXZ 18.1369 + XXYZ -0.8459 XYYZ 4.8748 YYYZ 0.8111 + XXZZ -36.1894 XYZZ 4.8364 YYZZ -19.7996 + XZZZ 14.3290 YZZZ 3.6695 ZZZZ -59.3404 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002416 -0.0037653 0.0032535 0.0003079 0.0026102 -0.0023517 + 2 0.0016968 -0.0088827 0.0059543 -0.0001786 0.0024584 -0.0026898 + 3 0.0090618 -0.0084664 0.0031906 -0.0048251 -0.0002719 -0.0003970 + 7 8 9 10 + 1 0.0035136 -0.0032070 0.0005884 -0.0007079 + 2 0.0020616 -0.0004685 0.0002678 -0.0002193 + 3 -0.0027390 0.0042931 -0.0008984 0.0010523 + Max gradient component = 9.062E-03 + RMS gradient = 3.702E-03 + Gradient time: CPU 5.98 s wall 6.49 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1992612350 -0.3476185034 -0.1266355638 + 2 C -0.1308512993 0.3325583757 -0.4350690112 + 3 N -1.1796987668 0.1268345133 0.5611184598 + 4 H 1.0614313042 -1.4273200405 -0.0473362163 + 5 H 1.6678548775 0.0456223941 0.7770634199 + 6 H 1.8921188089 -0.2071905272 -0.9558811044 + 7 H -0.4773051800 0.0406279187 -1.4276707073 + 8 H 0.0082463969 1.4140955806 -0.4658168021 + 9 H -1.3803600684 -0.8624557012 0.6486198821 + 10 H -0.8567004549 0.4332435227 1.4719653837 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151810823 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 59.852 60.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.951159 0.045015 0.063678 0.072158 0.076167 0.081307 + 0.082652 0.114253 0.144046 0.160000 0.165480 0.220318 + 0.298568 0.346575 0.346792 0.347006 0.347677 0.350128 + 0.368492 0.453459 0.454411 1.054323 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00007406 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00075243 + Step Taken. Stepsize is 0.090078 + + Maximum Tolerance Cnvgd? + Gradient 0.009906 0.000300 NO + Displacement 0.065170 0.001200 NO + Energy change 0.000730 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.078011 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1996347492 -0.3473989082 -0.1294844464 + 2 C -0.1303706811 0.3337594368 -0.4333679249 + 3 N -1.1815726336 0.1253048962 0.5610694064 + 4 H 1.0678004199 -1.4285949646 -0.0567956941 + 5 H 1.6545665730 0.0372294526 0.7822996819 + 6 H 1.9031527191 -0.1931658985 -0.9496322562 + 7 H -0.4935725045 0.0354807191 -1.4169713680 + 8 H 0.0229316740 1.4140274127 -0.4795445184 + 9 H -1.3863250237 -0.8629650758 0.6548123448 + 10 H -0.8522484390 0.4347204625 1.4679725155 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9641660564 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524873 + N ( 3) 2.523977 1.461980 + H ( 4) 1.091627 2.164097 2.802863 + H ( 5) 1.089152 2.179858 2.846118 1.788020 + H ( 6) 1.091498 2.163191 3.449518 1.738176 1.764785 + H ( 7) 2.161289 1.090120 2.096201 2.536036 3.074296 2.452545 + H ( 8) 2.147043 1.092068 2.048051 3.057935 2.479931 2.517793 + H ( 9) 2.751021 2.047854 1.013602 2.617070 3.173897 3.720690 + H ( 10) 2.715475 2.036270 1.013245 3.079521 2.629119 3.719044 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745261 + H ( 9) 2.428271 2.908172 + H ( 10) 2.934441 2.349001 1.621868 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000048 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.55E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0803934869 3.48E-02 + 2 -134.9355071163 1.34E-02 + 3 -135.1002350558 3.99E-03 + 4 -135.1222498228 2.88E-03 + 5 -135.1520296575 2.88E-04 + 6 -135.1523306855 5.86E-05 + 7 -135.1523455879 8.43E-06 + 8 -135.1523459248 3.01E-06 + 9 -135.1523459597 8.81E-07 + 10 -135.1523459635 1.08E-07 + 11 -135.1523459636 2.70E-08 + 12 -135.1523459637 5.63E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.94 s wall 25.89 s + SCF energy in the final basis set = -135.1523459637 + Total energy in the final basis set = -135.1523459637 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.824 -0.694 -0.570 -0.504 + -0.480 -0.473 -0.420 -0.400 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.150 0.161 0.178 0.214 + 0.259 0.290 0.306 0.356 0.361 0.368 0.423 0.447 + 0.468 0.483 0.502 0.512 0.528 0.535 0.550 0.586 + 0.595 0.625 0.639 0.675 0.760 0.788 0.810 0.858 + 0.862 0.950 0.970 1.006 1.028 1.056 1.094 1.102 + 1.123 1.182 1.185 1.202 1.206 1.217 1.250 1.312 + 1.320 1.337 1.344 1.360 1.422 1.425 1.455 1.494 + 1.564 1.580 1.602 1.619 1.689 1.753 1.854 1.876 + 2.238 2.282 2.306 2.329 2.414 2.438 2.480 2.545 + 2.603 2.662 2.672 2.677 2.790 2.813 2.833 2.847 + 2.893 2.914 2.939 2.982 2.993 3.001 3.073 3.077 + 3.104 3.120 3.143 3.215 3.219 3.241 3.274 3.306 + 3.316 3.333 3.356 3.392 3.432 3.443 3.475 3.486 + 3.504 3.524 3.557 3.630 3.640 3.652 3.688 3.736 + 3.759 3.785 3.813 3.823 3.844 3.875 3.904 3.919 + 3.931 3.957 3.990 4.016 4.049 4.075 4.118 4.124 + 4.147 4.183 4.203 4.251 4.268 4.304 4.322 4.358 + 4.370 4.466 4.479 4.683 4.705 4.746 4.771 4.814 + 4.825 4.863 4.884 4.937 4.969 5.031 5.098 5.120 + 5.188 5.239 5.256 5.305 5.333 5.353 5.374 5.440 + 5.518 5.556 5.663 5.742 5.778 5.788 5.825 5.879 + 6.032 6.063 6.148 6.717 12.124 12.819 13.396 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.824 -0.694 -0.570 -0.504 + -0.480 -0.473 -0.420 -0.400 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.150 0.161 0.178 0.214 + 0.259 0.290 0.306 0.356 0.361 0.368 0.423 0.447 + 0.468 0.483 0.502 0.512 0.528 0.535 0.550 0.586 + 0.595 0.625 0.639 0.675 0.760 0.788 0.810 0.858 + 0.862 0.950 0.970 1.006 1.028 1.056 1.094 1.102 + 1.123 1.182 1.185 1.202 1.206 1.217 1.250 1.312 + 1.320 1.337 1.344 1.360 1.422 1.425 1.455 1.494 + 1.564 1.580 1.602 1.619 1.689 1.753 1.854 1.876 + 2.238 2.282 2.306 2.329 2.414 2.438 2.480 2.545 + 2.603 2.662 2.672 2.677 2.790 2.813 2.833 2.847 + 2.893 2.914 2.939 2.982 2.993 3.001 3.073 3.077 + 3.104 3.120 3.143 3.215 3.219 3.241 3.274 3.306 + 3.316 3.333 3.356 3.392 3.432 3.443 3.475 3.486 + 3.504 3.524 3.557 3.630 3.640 3.652 3.688 3.736 + 3.759 3.785 3.813 3.823 3.844 3.875 3.904 3.919 + 3.931 3.957 3.990 4.016 4.049 4.075 4.118 4.124 + 4.147 4.183 4.203 4.251 4.268 4.304 4.322 4.358 + 4.370 4.466 4.479 4.683 4.705 4.746 4.771 4.814 + 4.825 4.863 4.884 4.937 4.969 5.031 5.098 5.120 + 5.188 5.239 5.256 5.305 5.333 5.353 5.374 5.440 + 5.518 5.556 5.663 5.742 5.778 5.788 5.825 5.879 + 6.032 6.063 6.148 6.717 12.124 12.819 13.396 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322103 0.000000 + 2 C -0.136616 0.000000 + 3 N -0.418423 0.000000 + 4 H 0.100833 0.000000 + 5 H 0.104693 0.000000 + 6 H 0.096715 0.000000 + 7 H 0.118305 0.000000 + 8 H 0.116717 0.000000 + 9 H 0.169915 0.000000 + 10 H 0.169965 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0618 Y -0.6443 Z 0.3376 + Tot 1.2871 + Quadrupole Moments (Debye-Ang) + XX -24.4081 XY 2.1567 YY -20.1800 + XZ -0.1380 YZ 0.1409 ZZ -19.1472 + Octopole Moments (Debye-Ang^2) + XXX 3.6748 XXY -3.4596 XYY -1.7732 + YYY -1.2812 XXZ -0.8691 XYZ 0.8870 + YYZ 0.6736 XZZ -1.9380 YZZ 0.6580 + ZZZ 2.5220 + Hexadecapole Moments (Debye-Ang^3) + XXXX -180.1476 XXXY 20.4334 XXYY -36.3995 + XYYY 14.6747 YYYY -48.9967 XXXZ 18.0819 + XXYZ -0.9307 XYYZ 4.8680 YYYZ 0.7985 + XXZZ -36.2212 XYZZ 4.8740 YYZZ -19.7462 + XZZZ 14.5327 YZZZ 3.6573 ZZZZ -59.5158 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003983 -0.0022675 0.0011847 0.0004443 0.0015050 -0.0010194 + 2 0.0025149 -0.0064546 0.0029766 -0.0003424 0.0017602 -0.0023602 + 3 0.0092983 -0.0058277 0.0019224 -0.0041948 -0.0013108 -0.0011178 + 7 8 9 10 + 1 0.0017996 -0.0010120 -0.0003082 0.0000719 + 2 0.0018551 0.0002170 -0.0000771 -0.0000896 + 3 -0.0013139 0.0026812 0.0000289 -0.0001658 + Max gradient component = 9.298E-03 + RMS gradient = 2.813E-03 + Gradient time: CPU 5.98 s wall 6.28 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1996347492 -0.3473989082 -0.1294844464 + 2 C -0.1303706811 0.3337594368 -0.4333679249 + 3 N -1.1815726336 0.1253048962 0.5610694064 + 4 H 1.0678004199 -1.4285949646 -0.0567956941 + 5 H 1.6545665730 0.0372294526 0.7822996819 + 6 H 1.9031527191 -0.1931658985 -0.9496322562 + 7 H -0.4935725045 0.0354807191 -1.4169713680 + 8 H 0.0229316740 1.4140274127 -0.4795445184 + 9 H -1.3863250237 -0.8629650758 0.6548123448 + 10 H -0.8522484390 0.4347204625 1.4679725155 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152345964 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 60.000 60.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.022820 0.045023 0.072145 0.076241 0.081368 0.082631 + 0.114297 0.141594 0.159524 0.160000 0.195469 0.224666 + 0.298398 0.346575 0.346798 0.347010 0.347924 0.359235 + 0.375007 0.453899 0.457758 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00090001 + Step Taken. Stepsize is 0.193769 + + Maximum Tolerance Cnvgd? + Gradient 0.003455 0.000300 NO + Displacement 0.142899 0.001200 NO + Energy change -0.000535 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.155165 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1975333508 -0.3500958270 -0.1396313824 + 2 C -0.1293002429 0.3394002808 -0.4324159087 + 3 N -1.1775275135 0.1273728383 0.5638928726 + 4 H 1.0703417574 -1.4324011842 -0.0739817101 + 5 H 1.6219062204 0.0095513526 0.7957204332 + 6 H 1.9236793768 -0.1633421987 -0.9339054631 + 7 H -0.5192779723 0.0217030721 -1.3990460692 + 8 H 0.0375644752 1.4161938932 -0.5103140877 + 9 H -1.3707861658 -0.8625604626 0.6601668546 + 10 H -0.8501364329 0.4425757683 1.4698722013 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0017224226 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523685 + N ( 3) 2.522665 1.461632 + H ( 4) 1.091729 2.169538 2.809394 + H ( 5) 1.088265 2.164219 2.811486 1.771957 + H ( 6) 1.092262 2.172318 3.456212 1.754470 1.764246 + H ( 7) 2.161435 1.089673 2.073062 2.529250 3.066238 2.493720 + H ( 8) 2.145393 1.092427 2.071576 3.061292 2.488877 2.496356 + H ( 9) 2.738350 2.044440 1.013206 2.612049 3.120122 3.726054 + H ( 10) 2.722459 2.036897 1.013576 3.096330 2.598651 3.720126 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744856 + H ( 9) 2.397362 2.923388 + H ( 10) 2.918440 2.378462 1.621752 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000048 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.56E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0820759140 3.48E-02 + 2 -134.9359647497 1.34E-02 + 3 -135.1007037104 4.00E-03 + 4 -135.1227805159 2.88E-03 + 5 -135.1525672926 2.88E-04 + 6 -135.1528686301 5.86E-05 + 7 -135.1528835056 8.43E-06 + 8 -135.1528838420 3.03E-06 + 9 -135.1528838774 8.76E-07 + 10 -135.1528838813 1.07E-07 + 11 -135.1528838814 2.62E-08 + 12 -135.1528838814 5.21E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 25.29 s + SCF energy in the final basis set = -135.1528838814 + Total energy in the final basis set = -135.1528838814 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.479 -0.474 -0.421 -0.399 -0.305 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.214 + 0.260 0.290 0.304 0.358 0.361 0.368 0.422 0.447 + 0.468 0.483 0.502 0.512 0.527 0.534 0.551 0.586 + 0.596 0.625 0.638 0.676 0.760 0.788 0.810 0.856 + 0.863 0.951 0.970 1.006 1.027 1.057 1.094 1.103 + 1.124 1.182 1.183 1.203 1.208 1.218 1.251 1.309 + 1.320 1.335 1.345 1.358 1.423 1.424 1.459 1.493 + 1.566 1.575 1.605 1.619 1.689 1.753 1.864 1.875 + 2.242 2.286 2.295 2.328 2.414 2.437 2.482 2.545 + 2.605 2.663 2.673 2.675 2.790 2.811 2.832 2.845 + 2.893 2.912 2.938 2.987 2.989 2.997 3.073 3.089 + 3.103 3.113 3.145 3.219 3.225 3.234 3.273 3.306 + 3.316 3.333 3.356 3.395 3.435 3.440 3.474 3.491 + 3.500 3.528 3.554 3.633 3.639 3.650 3.685 3.736 + 3.768 3.776 3.816 3.820 3.845 3.888 3.896 3.920 + 3.929 3.955 3.990 4.017 4.046 4.077 4.122 4.126 + 4.148 4.185 4.201 4.253 4.271 4.306 4.322 4.358 + 4.367 4.470 4.482 4.692 4.703 4.754 4.765 4.811 + 4.823 4.868 4.879 4.933 4.965 5.029 5.098 5.124 + 5.186 5.251 5.259 5.306 5.316 5.353 5.372 5.442 + 5.520 5.555 5.663 5.748 5.777 5.797 5.818 5.878 + 6.035 6.062 6.146 6.717 12.143 12.820 13.413 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.479 -0.474 -0.421 -0.399 -0.305 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.214 + 0.260 0.290 0.304 0.358 0.361 0.368 0.422 0.447 + 0.468 0.483 0.502 0.512 0.527 0.534 0.551 0.586 + 0.596 0.625 0.638 0.676 0.760 0.788 0.810 0.856 + 0.863 0.951 0.970 1.006 1.027 1.057 1.094 1.103 + 1.124 1.182 1.183 1.203 1.208 1.218 1.251 1.309 + 1.320 1.335 1.345 1.358 1.423 1.424 1.459 1.493 + 1.566 1.575 1.605 1.619 1.689 1.753 1.864 1.875 + 2.242 2.286 2.295 2.328 2.414 2.437 2.482 2.545 + 2.605 2.663 2.673 2.675 2.790 2.811 2.832 2.845 + 2.893 2.912 2.938 2.987 2.989 2.997 3.073 3.089 + 3.103 3.113 3.145 3.219 3.225 3.234 3.273 3.306 + 3.316 3.333 3.356 3.395 3.435 3.440 3.474 3.491 + 3.500 3.528 3.554 3.633 3.639 3.650 3.685 3.736 + 3.768 3.776 3.816 3.820 3.845 3.888 3.896 3.920 + 3.929 3.955 3.990 4.017 4.046 4.077 4.122 4.126 + 4.148 4.185 4.201 4.253 4.271 4.306 4.322 4.358 + 4.367 4.470 4.482 4.692 4.703 4.754 4.765 4.811 + 4.823 4.868 4.879 4.933 4.965 5.029 5.098 5.124 + 5.186 5.251 5.259 5.306 5.316 5.353 5.372 5.442 + 5.520 5.555 5.663 5.748 5.777 5.797 5.818 5.878 + 6.035 6.062 6.146 6.717 12.143 12.820 13.413 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322455 0.000000 + 2 C -0.135821 0.000000 + 3 N -0.418129 0.000000 + 4 H 0.101888 0.000000 + 5 H 0.102917 0.000000 + 6 H 0.097431 0.000000 + 7 H 0.117424 0.000000 + 8 H 0.116788 0.000000 + 9 H 0.170860 0.000000 + 10 H 0.169097 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0662 Y -0.6374 Z 0.3480 + Tot 1.2900 + Quadrupole Moments (Debye-Ang) + XX -24.4074 XY 2.1603 YY -20.1426 + XZ -0.1496 YZ 0.0742 ZZ -19.2004 + Octopole Moments (Debye-Ang^2) + XXX 3.6903 XXY -3.4340 XYY -1.7681 + YYY -1.3274 XXZ -0.9872 XYZ 0.7853 + YYZ 0.6814 XZZ -1.9577 YZZ 0.6604 + ZZZ 2.7541 + Hexadecapole Moments (Debye-Ang^3) + XXXX -179.4018 XXXY 20.3695 XXYY -36.3339 + XYYY 14.7436 YYYY -49.1083 XXXZ 18.0123 + XXYZ -1.0471 XYYZ 4.9032 YYYZ 0.7097 + XXZZ -36.1508 XYZZ 4.9403 YYZZ -19.7230 + XZZZ 14.7745 YZZZ 3.6599 ZZZZ -59.9710 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0008665 -0.0001337 -0.0006579 0.0006246 -0.0002099 0.0004150 + 2 0.0014357 -0.0019095 -0.0003833 -0.0003882 0.0004748 -0.0008199 + 3 0.0049921 -0.0010382 -0.0002101 -0.0016264 -0.0015384 -0.0011721 + 7 8 9 10 + 1 -0.0002794 0.0009212 -0.0001879 0.0003743 + 2 0.0009233 0.0004498 0.0001402 0.0000771 + 3 0.0004311 0.0002876 0.0002095 -0.0003351 + Max gradient component = 4.992E-03 + RMS gradient = 1.208E-03 + Gradient time: CPU 6.03 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1975333508 -0.3500958270 -0.1396313824 + 2 C -0.1293002429 0.3394002808 -0.4324159087 + 3 N -1.1775275135 0.1273728383 0.5638928726 + 4 H 1.0703417574 -1.4324011842 -0.0739817101 + 5 H 1.6219062204 0.0095513526 0.7957204332 + 6 H 1.9236793768 -0.1633421987 -0.9339054631 + 7 H -0.5192779723 0.0217030721 -1.3990460692 + 8 H 0.0375644752 1.4161938932 -0.5103140877 + 9 H -1.3707861658 -0.8625604626 0.6601668546 + 10 H -0.8501364329 0.4425757683 1.4698722013 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152883881 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 60.000 60.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017371 0.045027 0.072176 0.076070 0.081372 0.082762 + 0.114305 0.146011 0.159983 0.160000 0.161613 0.199422 + 0.226525 0.298656 0.346576 0.346801 0.347065 0.347932 + 0.363882 0.378713 0.453962 0.457759 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00011906 + Step Taken. Stepsize is 0.068850 + + Maximum Tolerance Cnvgd? + Gradient 0.001447 0.000300 NO + Displacement 0.048165 0.001200 NO + Energy change -0.000538 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.059601 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1970988250 -0.3507286411 -0.1443492883 + 2 C -0.1290120358 0.3421796890 -0.4336613322 + 3 N -1.1738375902 0.1286052940 0.5658355385 + 4 H 1.0647529216 -1.4322744837 -0.0810180558 + 5 H 1.6123567392 -0.0045828298 0.8020501064 + 6 H 1.9312568269 -0.1528262243 -0.9266974152 + 7 H -0.5220479041 0.0150626360 -1.3966861381 + 8 H 0.0340577204 1.4181911944 -0.5206239478 + 9 H -1.3611215824 -0.8624854521 0.6636983762 + 10 H -0.8495070674 0.4472563504 1.4718098968 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0114552173 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523940 + N ( 3) 2.521004 1.461598 + H ( 4) 1.091452 2.167515 2.804648 + H ( 5) 1.089921 2.163237 2.799360 1.765781 + H ( 6) 1.090973 2.175505 3.456656 1.761531 1.764155 + H ( 7) 2.158151 1.090367 2.071042 2.518671 3.064394 2.503554 + H ( 8) 2.150192 1.091767 2.074232 3.062799 2.502954 2.496469 + H ( 9) 2.731177 2.042917 1.013367 2.600794 3.097856 3.724611 + H ( 10) 2.727150 2.039847 1.013666 3.099726 2.591044 3.720966 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745138 + H ( 9) 2.391510 2.924146 + H ( 10) 2.919296 2.386041 1.621794 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000048 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.58E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0815516591 3.48E-02 + 2 -134.9359742706 1.34E-02 + 3 -135.1007528952 4.00E-03 + 4 -135.1228378620 2.88E-03 + 5 -135.1526414895 2.88E-04 + 6 -135.1529434782 5.86E-05 + 7 -135.1529583362 8.42E-06 + 8 -135.1529586723 3.03E-06 + 9 -135.1529587078 8.76E-07 + 10 -135.1529587117 1.07E-07 + 11 -135.1529587118 2.63E-08 + 12 -135.1529587118 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.93 s wall 25.45 s + SCF energy in the final basis set = -135.1529587118 + Total energy in the final basis set = -135.1529587118 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.399 -0.305 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.304 0.358 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.057 1.094 1.103 + 1.125 1.181 1.182 1.203 1.207 1.218 1.251 1.309 + 1.320 1.334 1.344 1.358 1.423 1.424 1.460 1.493 + 1.568 1.571 1.606 1.620 1.689 1.753 1.867 1.874 + 2.244 2.285 2.294 2.329 2.415 2.436 2.482 2.544 + 2.606 2.663 2.674 2.674 2.790 2.810 2.833 2.844 + 2.892 2.913 2.938 2.988 2.990 2.995 3.074 3.091 + 3.103 3.113 3.146 3.219 3.226 3.234 3.272 3.306 + 3.315 3.333 3.357 3.396 3.436 3.439 3.474 3.491 + 3.500 3.529 3.552 3.633 3.639 3.649 3.684 3.736 + 3.769 3.774 3.817 3.819 3.845 3.891 3.892 3.923 + 3.928 3.956 3.990 4.019 4.045 4.078 4.122 4.128 + 4.148 4.186 4.199 4.254 4.271 4.306 4.323 4.357 + 4.366 4.470 4.482 4.694 4.702 4.755 4.761 4.812 + 4.824 4.871 4.877 4.930 4.965 5.029 5.097 5.127 + 5.183 5.253 5.261 5.307 5.310 5.353 5.372 5.442 + 5.520 5.555 5.662 5.747 5.777 5.802 5.814 5.878 + 6.035 6.061 6.145 6.717 12.144 12.817 13.414 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.399 -0.305 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.304 0.358 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.057 1.094 1.103 + 1.125 1.181 1.182 1.203 1.207 1.218 1.251 1.309 + 1.320 1.334 1.344 1.358 1.423 1.424 1.460 1.493 + 1.568 1.571 1.606 1.620 1.689 1.753 1.867 1.874 + 2.244 2.285 2.294 2.329 2.415 2.436 2.482 2.544 + 2.606 2.663 2.674 2.674 2.790 2.810 2.833 2.844 + 2.892 2.913 2.938 2.988 2.990 2.995 3.074 3.091 + 3.103 3.113 3.146 3.219 3.226 3.234 3.272 3.306 + 3.315 3.333 3.357 3.396 3.436 3.439 3.474 3.491 + 3.500 3.529 3.552 3.633 3.639 3.649 3.684 3.736 + 3.769 3.774 3.817 3.819 3.845 3.891 3.892 3.923 + 3.928 3.956 3.990 4.019 4.045 4.078 4.122 4.128 + 4.148 4.186 4.199 4.254 4.271 4.306 4.323 4.357 + 4.366 4.470 4.482 4.694 4.702 4.755 4.761 4.812 + 4.824 4.871 4.877 4.930 4.965 5.029 5.097 5.127 + 5.183 5.253 5.261 5.307 5.310 5.353 5.372 5.442 + 5.520 5.555 5.662 5.747 5.777 5.802 5.814 5.878 + 6.035 6.061 6.145 6.717 12.144 12.817 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322441 0.000000 + 2 C -0.135523 0.000000 + 3 N -0.418392 0.000000 + 4 H 0.102227 0.000000 + 5 H 0.101608 0.000000 + 6 H 0.098114 0.000000 + 7 H 0.116998 0.000000 + 8 H 0.117189 0.000000 + 9 H 0.170838 0.000000 + 10 H 0.169382 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0659 Y -0.6307 Z 0.3510 + Tot 1.2873 + Quadrupole Moments (Debye-Ang) + XX -24.4197 XY 2.1458 YY -20.1266 + XZ -0.1594 YZ 0.0529 ZZ -19.2048 + Octopole Moments (Debye-Ang^2) + XXX 3.6948 XXY -3.3903 XYY -1.8069 + YYY -1.3375 XXZ -1.0096 XYZ 0.7355 + YYZ 0.6994 XZZ -1.9801 YZZ 0.6589 + ZZZ 2.8597 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.8610 XXXY 20.3463 XXYY -36.3098 + XYYY 14.7808 YYYY -49.1577 XXXZ 17.9863 + XXYZ -1.0892 XYYZ 4.9215 YYYZ 0.6754 + XXZZ -36.1185 XYZZ 4.9598 YYZZ -19.7388 + XZZZ 14.8240 YZZZ 3.6760 ZZZZ -60.2122 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005418 0.0002538 -0.0005016 0.0002954 -0.0001581 0.0002814 + 2 0.0002959 -0.0002455 -0.0003738 -0.0001430 0.0001190 -0.0001495 + 3 0.0015031 -0.0000599 -0.0002436 -0.0004571 -0.0005499 -0.0004118 + 7 8 9 10 + 1 -0.0003260 0.0006404 -0.0000563 0.0001128 + 2 0.0003586 0.0001750 -0.0000320 -0.0000046 + 3 0.0002778 -0.0001222 0.0001583 -0.0000947 + Max gradient component = 1.503E-03 + RMS gradient = 4.069E-04 + Gradient time: CPU 6.05 s wall 6.27 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1970988250 -0.3507286411 -0.1443492883 + 2 C -0.1290120358 0.3421796890 -0.4336613322 + 3 N -1.1738375902 0.1286052940 0.5658355385 + 4 H 1.0647529216 -1.4322744837 -0.0810180558 + 5 H 1.6123567392 -0.0045828298 0.8020501064 + 6 H 1.9312568269 -0.1528262243 -0.9266974152 + 7 H -0.5220479041 0.0150626360 -1.3966861381 + 8 H 0.0340577204 1.4181911944 -0.5206239478 + 9 H -1.3611215824 -0.8624854521 0.6636983762 + 10 H -0.8495070674 0.4472563504 1.4718098968 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152958712 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 60.000 60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016487 0.044995 0.072075 0.075371 0.081273 0.082313 + 0.114347 0.136185 0.157748 0.159985 0.160000 0.160313 + 0.187892 0.221908 0.298249 0.346580 0.346786 0.347006 + 0.347969 0.351339 0.371027 0.454037 0.457145 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002073 + Step Taken. Stepsize is 0.021129 + + Maximum Tolerance Cnvgd? + Gradient 0.000925 0.000300 NO + Displacement 0.011902 0.001200 NO + Energy change -0.000075 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.023183 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1972475477 -0.3506081057 -0.1458977228 + 2 C -0.1290380233 0.3430754565 -0.4343647652 + 3 N -1.1719331136 0.1291068592 0.5665145099 + 4 H 1.0606075947 -1.4315419540 -0.0831593437 + 5 H 1.6104020568 -0.0100372086 0.8044274985 + 6 H 1.9337202149 -0.1502187383 -0.9242956646 + 7 H -0.5204154583 0.0122720790 -1.3972247625 + 8 H 0.0290732856 1.4192987048 -0.5225985146 + 9 H -1.3572921888 -0.8622774097 0.6647540815 + 10 H -0.8483750625 0.4493278497 1.4722024241 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0213692328 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524285 + N ( 3) 2.520054 1.461223 + H ( 4) 1.091341 2.165149 2.800346 + H ( 5) 1.090781 2.164474 2.795953 1.763735 + H ( 6) 1.090161 2.176774 3.456244 1.763980 1.764276 + H ( 7) 2.155891 1.090737 2.072293 2.512171 3.064009 2.504565 + H ( 8) 2.153858 1.091348 2.071999 3.063407 2.510896 2.500485 + H ( 9) 2.728486 2.041947 1.013337 2.594162 3.090798 3.723287 + H ( 10) 2.728134 2.040523 1.013658 3.098554 2.588923 3.720580 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745461 + H ( 9) 2.391016 2.921884 + H ( 10) 2.920991 2.385370 1.622121 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000048 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.58E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0817666876 3.48E-02 + 2 -134.9360145414 1.34E-02 + 3 -135.1007754046 4.00E-03 + 4 -135.1228525612 2.88E-03 + 5 -135.1526532960 2.88E-04 + 6 -135.1529550385 5.85E-05 + 7 -135.1529698769 8.41E-06 + 8 -135.1529702124 3.02E-06 + 9 -135.1529702479 8.76E-07 + 10 -135.1529702517 1.07E-07 + 11 -135.1529702518 2.63E-08 + 12 -135.1529702518 5.36E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 25.47 s + SCF energy in the final basis set = -135.1529702518 + Total energy in the final basis set = -135.1529702518 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.359 0.362 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.125 1.181 1.182 1.203 1.207 1.218 1.251 1.308 + 1.321 1.333 1.344 1.358 1.423 1.424 1.461 1.493 + 1.568 1.570 1.606 1.620 1.689 1.753 1.868 1.874 + 2.245 2.284 2.294 2.330 2.415 2.435 2.483 2.544 + 2.607 2.664 2.673 2.674 2.791 2.809 2.833 2.844 + 2.892 2.914 2.937 2.988 2.990 2.995 3.074 3.091 + 3.103 3.113 3.146 3.219 3.226 3.234 3.271 3.305 + 3.315 3.333 3.357 3.397 3.437 3.439 3.474 3.491 + 3.500 3.529 3.552 3.632 3.640 3.648 3.683 3.736 + 3.768 3.774 3.817 3.818 3.845 3.891 3.892 3.924 + 3.927 3.956 3.990 4.019 4.044 4.079 4.122 4.129 + 4.148 4.187 4.198 4.254 4.271 4.307 4.323 4.356 + 4.366 4.470 4.482 4.694 4.702 4.756 4.760 4.812 + 4.825 4.873 4.876 4.928 4.965 5.029 5.096 5.129 + 5.183 5.254 5.262 5.306 5.309 5.353 5.373 5.442 + 5.519 5.555 5.662 5.747 5.776 5.803 5.813 5.878 + 6.035 6.062 6.146 6.717 12.145 12.819 13.415 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.359 0.362 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.125 1.181 1.182 1.203 1.207 1.218 1.251 1.308 + 1.321 1.333 1.344 1.358 1.423 1.424 1.461 1.493 + 1.568 1.570 1.606 1.620 1.689 1.753 1.868 1.874 + 2.245 2.284 2.294 2.330 2.415 2.435 2.483 2.544 + 2.607 2.664 2.673 2.674 2.791 2.809 2.833 2.844 + 2.892 2.914 2.937 2.988 2.990 2.995 3.074 3.091 + 3.103 3.113 3.146 3.219 3.226 3.234 3.271 3.305 + 3.315 3.333 3.357 3.397 3.437 3.439 3.474 3.491 + 3.500 3.529 3.552 3.632 3.640 3.648 3.683 3.736 + 3.768 3.774 3.817 3.818 3.845 3.891 3.892 3.924 + 3.927 3.956 3.990 4.019 4.044 4.079 4.122 4.129 + 4.148 4.187 4.198 4.254 4.271 4.307 4.323 4.356 + 4.366 4.470 4.482 4.694 4.702 4.756 4.760 4.812 + 4.825 4.873 4.876 4.928 4.965 5.029 5.096 5.129 + 5.183 5.254 5.262 5.306 5.309 5.353 5.373 5.442 + 5.519 5.555 5.662 5.747 5.776 5.803 5.813 5.878 + 6.035 6.062 6.146 6.717 12.145 12.819 13.415 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322333 0.000000 + 2 C -0.135547 0.000000 + 3 N -0.418478 0.000000 + 4 H 0.102206 0.000000 + 5 H 0.101084 0.000000 + 6 H 0.098449 0.000000 + 7 H 0.116842 0.000000 + 8 H 0.117402 0.000000 + 9 H 0.170720 0.000000 + 10 H 0.169655 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0646 Y -0.6280 Z 0.3517 + Tot 1.2850 + Quadrupole Moments (Debye-Ang) + XX -24.4255 XY 2.1365 YY -20.1223 + XZ -0.1617 YZ 0.0504 ZZ -19.2033 + Octopole Moments (Debye-Ang^2) + XXX 3.6872 XXY -3.3698 XYY -1.8364 + YYY -1.3360 XXZ -1.0141 XYZ 0.7186 + YYZ 0.7100 XZZ -1.9852 YZZ 0.6556 + ZZZ 2.8916 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.5913 XXXY 20.3423 XXYY -36.3035 + XYYY 14.7964 YYYY -49.1710 XXXZ 17.9649 + XXYZ -1.1022 XYYZ 4.9278 YYYZ 0.6648 + XXZZ -36.1047 XYZZ 4.9637 YYZZ -19.7480 + XZZZ 14.8232 YZZZ 3.6837 ZZZZ -60.2905 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001682 0.0001099 -0.0001526 0.0000320 -0.0000042 0.0000753 + 2 -0.0001358 0.0000716 -0.0000451 -0.0000117 -0.0000181 0.0000432 + 3 0.0000328 0.0001213 -0.0001141 -0.0000507 -0.0000379 0.0000020 + 7 8 9 10 + 1 -0.0000812 0.0001448 0.0000382 0.0000060 + 2 0.0001175 0.0000129 -0.0000259 -0.0000086 + 3 0.0000403 -0.0000066 0.0000184 -0.0000055 + Max gradient component = 1.682E-04 + RMS gradient = 7.679E-05 + Gradient time: CPU 5.97 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1972475477 -0.3506081057 -0.1458977228 + 2 C -0.1290380233 0.3430754565 -0.4343647652 + 3 N -1.1719331136 0.1291068592 0.5665145099 + 4 H 1.0606075947 -1.4315419540 -0.0831593437 + 5 H 1.6104020568 -0.0100372086 0.8044274985 + 6 H 1.9337202149 -0.1502187383 -0.9242956646 + 7 H -0.5204154583 0.0122720790 -1.3972247625 + 8 H 0.0290732856 1.4192987048 -0.5225985146 + 9 H -1.3572921888 -0.8622774097 0.6647540815 + 10 H -0.8483750625 0.4493278497 1.4722024241 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152970252 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 60.000 60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017699 0.044148 0.070758 0.074908 0.079542 0.081585 + 0.114380 0.123923 0.156379 0.159986 0.160080 0.160471 + 0.186905 0.220902 0.298107 0.346411 0.346806 0.346935 + 0.347713 0.350411 0.370562 0.454067 0.456800 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003589 + + Maximum Tolerance Cnvgd? + Gradient 0.000164 0.000300 YES + Displacement 0.001970 0.001200 NO + Energy change -0.000012 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003599 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1974162140 -0.3503520695 -0.1458987130 + 2 C -0.1290126631 0.3431211807 -0.4345212553 + 3 N -1.1715763773 0.1290833937 0.5666366134 + 4 H 1.0598355673 -1.4311802153 -0.0830560111 + 5 H 1.6106889590 -0.0102144870 0.8046049887 + 6 H 1.9337417913 -0.1504957575 -0.9244068469 + 7 H -0.5195970331 0.0119289777 -1.3976168314 + 8 H 0.0280411001 1.4195049227 -0.5224064443 + 9 H -1.3575716368 -0.8621723047 0.6646771283 + 10 H -0.8479690683 0.4491738921 1.4723451121 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0223513309 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524343 + N ( 3) 2.519859 1.461187 + H ( 4) 1.091360 2.164494 2.799236 + H ( 5) 1.090846 2.164911 2.795896 1.763668 + H ( 6) 1.090043 2.176833 3.456064 1.764011 1.764518 + H ( 7) 2.155500 1.090778 2.072943 2.511024 3.064048 2.503833 + H ( 8) 2.154435 1.091326 2.071300 3.063337 2.511938 2.501640 + H ( 9) 2.728911 2.042138 1.013308 2.593595 3.091275 3.723495 + H ( 10) 2.727922 2.040658 1.013651 3.097535 2.588805 3.720476 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745615 + H ( 9) 2.391508 2.921496 + H ( 10) 2.921591 2.384947 1.622236 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000048 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.58E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0817540394 3.48E-02 + 2 -134.9360272783 1.34E-02 + 3 -135.1007799378 4.00E-03 + 4 -135.1228522300 2.88E-03 + 5 -135.1526539437 2.88E-04 + 6 -135.1529556007 5.85E-05 + 7 -135.1529704365 8.41E-06 + 8 -135.1529707720 3.02E-06 + 9 -135.1529708073 8.76E-07 + 10 -135.1529708112 1.07E-07 + 11 -135.1529708113 2.63E-08 + 12 -135.1529708113 5.35E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.18 s wall 25.68 s + SCF energy in the final basis set = -135.1529708113 + Total energy in the final basis set = -135.1529708113 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.259 0.291 0.303 0.359 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.125 1.181 1.182 1.203 1.207 1.218 1.251 1.308 + 1.321 1.333 1.344 1.358 1.423 1.424 1.461 1.493 + 1.568 1.569 1.606 1.620 1.689 1.753 1.868 1.874 + 2.245 2.284 2.294 2.330 2.415 2.435 2.483 2.544 + 2.607 2.664 2.673 2.674 2.791 2.809 2.833 2.844 + 2.892 2.914 2.937 2.988 2.990 2.995 3.074 3.091 + 3.103 3.113 3.146 3.219 3.226 3.234 3.271 3.305 + 3.315 3.333 3.357 3.397 3.436 3.439 3.474 3.491 + 3.500 3.529 3.552 3.632 3.640 3.648 3.683 3.736 + 3.768 3.774 3.817 3.818 3.845 3.891 3.892 3.924 + 3.927 3.956 3.989 4.019 4.044 4.079 4.122 4.129 + 4.148 4.187 4.198 4.254 4.271 4.307 4.323 4.356 + 4.366 4.469 4.482 4.694 4.702 4.756 4.760 4.812 + 4.825 4.873 4.876 4.928 4.965 5.029 5.096 5.129 + 5.183 5.254 5.262 5.305 5.309 5.353 5.373 5.442 + 5.519 5.555 5.663 5.747 5.776 5.803 5.813 5.878 + 6.035 6.062 6.146 6.717 12.145 12.820 13.416 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.259 0.291 0.303 0.359 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.125 1.181 1.182 1.203 1.207 1.218 1.251 1.308 + 1.321 1.333 1.344 1.358 1.423 1.424 1.461 1.493 + 1.568 1.569 1.606 1.620 1.689 1.753 1.868 1.874 + 2.245 2.284 2.294 2.330 2.415 2.435 2.483 2.544 + 2.607 2.664 2.673 2.674 2.791 2.809 2.833 2.844 + 2.892 2.914 2.937 2.988 2.990 2.995 3.074 3.091 + 3.103 3.113 3.146 3.219 3.226 3.234 3.271 3.305 + 3.315 3.333 3.357 3.397 3.436 3.439 3.474 3.491 + 3.500 3.529 3.552 3.632 3.640 3.648 3.683 3.736 + 3.768 3.774 3.817 3.818 3.845 3.891 3.892 3.924 + 3.927 3.956 3.989 4.019 4.044 4.079 4.122 4.129 + 4.148 4.187 4.198 4.254 4.271 4.307 4.323 4.356 + 4.366 4.469 4.482 4.694 4.702 4.756 4.760 4.812 + 4.825 4.873 4.876 4.928 4.965 5.029 5.096 5.129 + 5.183 5.254 5.262 5.305 5.309 5.353 5.373 5.442 + 5.519 5.555 5.663 5.747 5.776 5.803 5.813 5.878 + 6.035 6.062 6.146 6.717 12.145 12.820 13.416 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322262 0.000000 + 2 C -0.135554 0.000000 + 3 N -0.418565 0.000000 + 4 H 0.102138 0.000000 + 5 H 0.101068 0.000000 + 6 H 0.098467 0.000000 + 7 H 0.116847 0.000000 + 8 H 0.117420 0.000000 + 9 H 0.170721 0.000000 + 10 H 0.169720 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0633 Y -0.6282 Z 0.3512 + Tot 1.2840 + Quadrupole Moments (Debye-Ang) + XX -24.4241 XY 2.1366 YY -20.1238 + XZ -0.1614 YZ 0.0512 ZZ -19.2013 + Octopole Moments (Debye-Ang^2) + XXX 3.6720 XXY -3.3715 XYY -1.8429 + YYY -1.3361 XXZ -1.0128 XYZ 0.7194 + YYZ 0.7100 XZZ -1.9853 YZZ 0.6532 + ZZZ 2.8914 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.5514 XXXY 20.3410 XXYY -36.3029 + XYYY 14.7940 YYYY -49.1683 XXXZ 17.9610 + XXYZ -1.1033 XYYZ 4.9292 YYYZ 0.6660 + XXZZ -36.1030 XYZZ 4.9619 YYZZ -19.7509 + XZZZ 14.8191 YZZZ 3.6867 ZZZZ -60.2948 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000623 0.0000429 -0.0000532 -0.0000247 0.0000160 0.0000169 + 2 -0.0000939 0.0000227 0.0000051 -0.0000070 -0.0000411 0.0000240 + 3 -0.0000442 0.0000230 -0.0000485 -0.0000427 0.0000210 0.0000322 + 7 8 9 10 + 1 0.0000027 0.0000528 0.0000221 -0.0000133 + 2 0.0000932 0.0000124 -0.0000112 -0.0000042 + 3 -0.0000197 0.0000556 0.0000067 0.0000166 + Max gradient component = 9.391E-05 + RMS gradient = 3.905E-05 + Gradient time: CPU 6.04 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1974162140 -0.3503520695 -0.1458987130 + 2 C -0.1290126631 0.3431211807 -0.4345212553 + 3 N -1.1715763773 0.1290833937 0.5666366134 + 4 H 1.0598355673 -1.4311802153 -0.0830560111 + 5 H 1.6106889590 -0.0102144870 0.8046049887 + 6 H 1.9337417913 -0.1504957575 -0.9244068469 + 7 H -0.5195970331 0.0119289777 -1.3976168314 + 8 H 0.0280411001 1.4195049227 -0.5224064443 + 9 H -1.3575716368 -0.8621723047 0.6646771283 + 10 H -0.8479690683 0.4491738921 1.4723451121 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152970811 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 60.000 60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017352 0.029155 0.068893 0.075959 0.077716 0.081562 + 0.114444 0.140276 0.158347 0.159986 0.160012 0.161674 + 0.190427 0.222994 0.297904 0.346320 0.346790 0.347174 + 0.347491 0.357383 0.369898 0.453848 0.457058 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002789 + + Maximum Tolerance Cnvgd? + Gradient 0.000040 0.000300 YES + Displacement 0.001735 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524343 + N ( 3) 2.519859 1.461187 + H ( 4) 1.091360 2.164494 2.799236 + H ( 5) 1.090846 2.164911 2.795896 1.763668 + H ( 6) 1.090043 2.176833 3.456064 1.764011 1.764518 + H ( 7) 2.155500 1.090778 2.072943 2.511024 3.064048 2.503833 + H ( 8) 2.154435 1.091326 2.071300 3.063337 2.511938 2.501640 + H ( 9) 2.728911 2.042138 1.013308 2.593595 3.091275 3.723495 + H ( 10) 2.727922 2.040658 1.013651 3.097535 2.588805 3.720476 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745615 + H ( 9) 2.391508 2.921496 + H ( 10) 2.921591 2.384947 1.622236 + + Final energy is -135.152970811287 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1974162140 -0.3503520695 -0.1458987130 + 2 C -0.1290126631 0.3431211807 -0.4345212553 + 3 N -1.1715763773 0.1290833937 0.5666366134 + 4 H 1.0598355673 -1.4311802153 -0.0830560111 + 5 H 1.6106889590 -0.0102144870 0.8046049887 + 6 H 1.9337417913 -0.1504957575 -0.9244068469 + 7 H -0.5195970331 0.0119289777 -1.3976168314 + 8 H 0.0280411001 1.4195049227 -0.5224064443 + 9 H -1.3575716368 -0.8621723047 0.6646771283 + 10 H -0.8479690683 0.4491738921 1.4723451121 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090778 +H 1 1.091326 2 106.254207 +N 1 1.461187 2 107.757989 3 -115.090531 0 +H 4 1.013308 1 109.910485 2 -64.804731 0 +H 4 1.013651 1 109.764993 2 178.593396 0 +C 1 1.524343 2 109.915558 3 118.744290 0 +H 7 1.090043 1 111.663736 2 -58.327428 0 +H 7 1.090846 1 110.658421 2 -178.682680 0 +H 7 1.091360 1 110.594332 2 61.879857 0 +$end + +PES scan, value: 60.0000 energy: -135.1529708113 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524343 + N ( 3) 2.519859 1.461187 + H ( 4) 1.091360 2.164494 2.799236 + H ( 5) 1.090846 2.164911 2.795896 1.763668 + H ( 6) 1.090043 2.176833 3.456064 1.764011 1.764518 + H ( 7) 2.155500 1.090778 2.072943 2.511024 3.064048 2.503833 + H ( 8) 2.154435 1.091326 2.071300 3.063337 2.511938 2.501640 + H ( 9) 2.728911 2.042138 1.013308 2.593595 3.091275 3.723495 + H ( 10) 2.727922 2.040658 1.013651 3.097535 2.588805 3.720476 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745615 + H ( 9) 2.391508 2.921496 + H ( 10) 2.921591 2.384947 1.622236 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000048 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0817540442 3.48E-02 + 2 -134.9360272831 1.34E-02 + 3 -135.1007799426 4.00E-03 + 4 -135.1228522348 2.88E-03 + 5 -135.1526539485 2.88E-04 + 6 -135.1529556055 5.85E-05 + 7 -135.1529704413 8.41E-06 + 8 -135.1529707768 3.02E-06 + 9 -135.1529708122 8.76E-07 + 10 -135.1529708160 1.07E-07 + 11 -135.1529708161 2.63E-08 + 12 -135.1529708161 5.35E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.87 s wall 24.60 s + SCF energy in the final basis set = -135.1529708161 + Total energy in the final basis set = -135.1529708161 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.259 0.291 0.303 0.359 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.125 1.181 1.182 1.203 1.207 1.218 1.251 1.308 + 1.321 1.333 1.344 1.358 1.423 1.424 1.461 1.493 + 1.568 1.569 1.606 1.620 1.689 1.753 1.868 1.874 + 2.245 2.284 2.294 2.330 2.415 2.435 2.483 2.544 + 2.607 2.664 2.673 2.674 2.791 2.809 2.833 2.844 + 2.892 2.914 2.937 2.988 2.990 2.995 3.074 3.091 + 3.103 3.113 3.146 3.219 3.226 3.234 3.271 3.305 + 3.315 3.333 3.357 3.397 3.436 3.439 3.474 3.491 + 3.500 3.529 3.552 3.632 3.640 3.648 3.683 3.736 + 3.768 3.774 3.817 3.818 3.845 3.891 3.892 3.924 + 3.927 3.956 3.989 4.019 4.044 4.079 4.122 4.129 + 4.148 4.187 4.198 4.254 4.271 4.307 4.323 4.356 + 4.366 4.469 4.482 4.694 4.702 4.756 4.760 4.812 + 4.825 4.873 4.876 4.928 4.965 5.029 5.096 5.129 + 5.183 5.254 5.262 5.305 5.309 5.353 5.373 5.442 + 5.519 5.555 5.663 5.747 5.776 5.803 5.813 5.878 + 6.035 6.062 6.146 6.717 12.145 12.820 13.416 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.259 0.291 0.303 0.359 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.125 1.181 1.182 1.203 1.207 1.218 1.251 1.308 + 1.321 1.333 1.344 1.358 1.423 1.424 1.461 1.493 + 1.568 1.569 1.606 1.620 1.689 1.753 1.868 1.874 + 2.245 2.284 2.294 2.330 2.415 2.435 2.483 2.544 + 2.607 2.664 2.673 2.674 2.791 2.809 2.833 2.844 + 2.892 2.914 2.937 2.988 2.990 2.995 3.074 3.091 + 3.103 3.113 3.146 3.219 3.226 3.234 3.271 3.305 + 3.315 3.333 3.357 3.397 3.436 3.439 3.474 3.491 + 3.500 3.529 3.552 3.632 3.640 3.648 3.683 3.736 + 3.768 3.774 3.817 3.818 3.845 3.891 3.892 3.924 + 3.927 3.956 3.989 4.019 4.044 4.079 4.122 4.129 + 4.148 4.187 4.198 4.254 4.271 4.307 4.323 4.356 + 4.366 4.469 4.482 4.694 4.702 4.756 4.760 4.812 + 4.825 4.873 4.876 4.928 4.965 5.029 5.096 5.129 + 5.183 5.254 5.262 5.305 5.309 5.353 5.373 5.442 + 5.519 5.555 5.663 5.747 5.776 5.803 5.813 5.878 + 6.035 6.062 6.146 6.717 12.145 12.820 13.416 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322262 0.000000 + 2 C -0.135554 0.000000 + 3 N -0.418565 0.000000 + 4 H 0.102138 0.000000 + 5 H 0.101068 0.000000 + 6 H 0.098467 0.000000 + 7 H 0.116847 0.000000 + 8 H 0.117420 0.000000 + 9 H 0.170721 0.000000 + 10 H 0.169720 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0633 Y -0.6282 Z 0.3512 + Tot 1.2840 + Quadrupole Moments (Debye-Ang) + XX -24.4241 XY 2.1366 YY -20.1238 + XZ -0.1614 YZ 0.0512 ZZ -19.2013 + Octopole Moments (Debye-Ang^2) + XXX 3.6720 XXY -3.3715 XYY -1.8429 + YYY -1.3361 XXZ -1.0128 XYZ 0.7194 + YYZ 0.7100 XZZ -1.9853 YZZ 0.6532 + ZZZ 2.8914 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.5514 XXXY 20.3410 XXYY -36.3029 + XYYY 14.7940 YYYY -49.1683 XXXZ 17.9610 + XXYZ -1.1033 XYYZ 4.9292 YYYZ 0.6660 + XXZZ -36.1030 XYZZ 4.9619 YYZZ -19.7509 + XZZZ 14.8191 YZZZ 3.6867 ZZZZ -60.2948 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000623 0.0000429 -0.0000532 -0.0000247 0.0000160 0.0000169 + 2 -0.0000939 0.0000227 0.0000051 -0.0000070 -0.0000411 0.0000240 + 3 -0.0000442 0.0000230 -0.0000485 -0.0000427 0.0000210 0.0000322 + 7 8 9 10 + 1 0.0000027 0.0000528 0.0000221 -0.0000133 + 2 0.0000932 0.0000124 -0.0000112 -0.0000042 + 3 -0.0000197 0.0000556 0.0000067 0.0000166 + Max gradient component = 9.391E-05 + RMS gradient = 3.905E-05 + Gradient time: CPU 6.04 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1974162140 -0.3503520695 -0.1458987130 + 2 C -0.1290126631 0.3431211807 -0.4345212553 + 3 N -1.1715763773 0.1290833937 0.5666366134 + 4 H 1.0598355673 -1.4311802153 -0.0830560111 + 5 H 1.6106889590 -0.0102144870 0.8046049887 + 6 H 1.9337417913 -0.1504957575 -0.9244068469 + 7 H -0.5195970331 0.0119289777 -1.3976168314 + 8 H 0.0280411001 1.4195049227 -0.5224064443 + 9 H -1.3575716368 -0.8621723047 0.6646771283 + 10 H -0.8479690683 0.4491738921 1.4723451121 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152970816 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 60.000 70.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.054152 0.072182 0.076087 0.081304 + 0.082720 0.114097 0.135752 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220068 0.299521 0.346559 0.346599 + 0.347150 0.347228 0.348077 0.368161 0.453667 0.454230 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01567866 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01435382 + Step Taken. Stepsize is 0.171949 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171945 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.285031 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1940823418 -0.3558650797 -0.1247625502 + 2 C -0.1381901656 0.3121086069 -0.4449678004 + 3 N -1.1734261633 0.1478890003 0.5730197721 + 4 H 1.0977938807 -1.4419493215 -0.1721610925 + 5 H 1.6024611308 -0.0342992677 0.8342480771 + 6 H 1.9224380806 -0.1160183338 -0.8994698105 + 7 H -0.4941120367 -0.0091679359 -1.4246976938 + 8 H 0.0034562664 1.3922975492 -0.5093253851 + 9 H -1.3761904769 -0.8362982055 0.7034729958 + 10 H -0.8343160047 0.4897005205 1.4650012282 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0029710951 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524359 + N ( 3) 2.519080 1.461157 + H ( 4) 1.091374 2.163053 2.870770 + H ( 5) 1.090816 2.187752 2.794098 1.802506 + H ( 6) 1.090046 2.153150 3.438350 1.722530 1.764891 + H ( 7) 2.158710 1.090766 2.115895 2.481104 3.082059 2.475277 + H ( 8) 2.149779 1.091336 2.026099 3.056830 2.529266 2.471785 + H ( 9) 2.742826 2.042156 1.013290 2.693352 3.087502 3.737537 + H ( 10) 2.712329 2.040616 1.013638 3.185062 2.571052 3.682025 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746306 + H ( 9) 2.447717 2.888069 + H ( 10) 2.952113 2.326910 1.622290 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000051 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2594 shell pairs + There are 17838 function pairs ( 22340 Cartesian) + Smallest overlap matrix eigenvalue = 8.45E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0833956082 3.48E-02 + 2 -134.9347726634 1.34E-02 + 3 -135.0992980740 3.99E-03 + 4 -135.1212826768 2.89E-03 + 5 -135.1511106606 2.86E-04 + 6 -135.1514079330 5.89E-05 + 7 -135.1514229395 8.43E-06 + 8 -135.1514232770 2.95E-06 + 9 -135.1514233104 8.88E-07 + 10 -135.1514233143 1.10E-07 + 11 -135.1514233144 2.78E-08 + 12 -135.1514233144 5.98E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 25.31 s + SCF energy in the final basis set = -135.1514233144 + Total energy in the final basis set = -135.1514233144 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.824 -0.694 -0.570 -0.504 + -0.480 -0.473 -0.421 -0.399 -0.303 + -- Virtual -- + 0.066 0.104 0.110 0.120 0.150 0.160 0.177 0.215 + 0.259 0.289 0.308 0.354 0.362 0.368 0.425 0.447 + 0.469 0.483 0.502 0.511 0.527 0.536 0.550 0.586 + 0.595 0.628 0.640 0.674 0.758 0.785 0.811 0.856 + 0.864 0.951 0.970 1.006 1.030 1.056 1.093 1.103 + 1.124 1.175 1.189 1.197 1.211 1.218 1.248 1.313 + 1.320 1.337 1.348 1.364 1.420 1.426 1.450 1.497 + 1.563 1.586 1.602 1.620 1.690 1.753 1.849 1.872 + 2.234 2.288 2.308 2.329 2.415 2.440 2.481 2.545 + 2.601 2.653 2.679 2.681 2.789 2.811 2.830 2.852 + 2.898 2.906 2.940 2.981 2.990 3.009 3.073 3.090 + 3.098 3.113 3.141 3.218 3.226 3.230 3.273 3.303 + 3.321 3.330 3.366 3.388 3.430 3.444 3.472 3.490 + 3.499 3.528 3.561 3.626 3.646 3.652 3.690 3.734 + 3.762 3.790 3.816 3.818 3.843 3.870 3.907 3.921 + 3.934 3.953 3.994 4.014 4.050 4.068 4.114 4.119 + 4.153 4.186 4.209 4.246 4.267 4.304 4.322 4.351 + 4.379 4.464 4.481 4.683 4.705 4.742 4.772 4.816 + 4.823 4.859 4.877 4.948 4.980 5.027 5.102 5.118 + 5.189 5.248 5.255 5.298 5.345 5.356 5.379 5.442 + 5.516 5.555 5.664 5.734 5.778 5.791 5.832 5.880 + 6.030 6.066 6.154 6.717 12.132 12.845 13.392 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.824 -0.694 -0.570 -0.504 + -0.480 -0.473 -0.421 -0.399 -0.303 + -- Virtual -- + 0.066 0.104 0.110 0.120 0.150 0.160 0.177 0.215 + 0.259 0.289 0.308 0.354 0.362 0.368 0.425 0.447 + 0.469 0.483 0.502 0.511 0.527 0.536 0.550 0.586 + 0.595 0.628 0.640 0.674 0.758 0.785 0.811 0.856 + 0.864 0.951 0.970 1.006 1.030 1.056 1.093 1.103 + 1.124 1.175 1.189 1.197 1.211 1.218 1.248 1.313 + 1.320 1.337 1.348 1.364 1.420 1.426 1.450 1.497 + 1.563 1.586 1.602 1.620 1.690 1.753 1.849 1.872 + 2.234 2.288 2.308 2.329 2.415 2.440 2.481 2.545 + 2.601 2.653 2.679 2.681 2.789 2.811 2.830 2.852 + 2.898 2.906 2.940 2.981 2.990 3.009 3.073 3.090 + 3.098 3.113 3.141 3.218 3.226 3.230 3.273 3.303 + 3.321 3.330 3.366 3.388 3.430 3.444 3.472 3.490 + 3.499 3.528 3.561 3.626 3.646 3.652 3.690 3.734 + 3.762 3.790 3.816 3.818 3.843 3.870 3.907 3.921 + 3.934 3.953 3.994 4.014 4.050 4.068 4.114 4.119 + 4.153 4.186 4.209 4.246 4.267 4.304 4.322 4.351 + 4.379 4.464 4.481 4.683 4.705 4.742 4.772 4.816 + 4.823 4.859 4.877 4.948 4.980 5.027 5.102 5.118 + 5.189 5.248 5.255 5.298 5.345 5.356 5.379 5.442 + 5.516 5.555 5.664 5.734 5.778 5.791 5.832 5.880 + 6.030 6.066 6.154 6.717 12.132 12.845 13.392 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324395 0.000000 + 2 C -0.137096 0.000000 + 3 N -0.418698 0.000000 + 4 H 0.103184 0.000000 + 5 H 0.103631 0.000000 + 6 H 0.097516 0.000000 + 7 H 0.119588 0.000000 + 8 H 0.116507 0.000000 + 9 H 0.168098 0.000000 + 10 H 0.171666 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0713 Y -0.6299 Z 0.3376 + Tot 1.2878 + Quadrupole Moments (Debye-Ang) + XX -24.4482 XY 2.1111 YY -20.2177 + XZ -0.1301 YZ 0.2211 ZZ -19.0678 + Octopole Moments (Debye-Ang^2) + XXX 3.7505 XXY -3.4080 XYY -1.6919 + YYY -1.1335 XXZ -0.8563 XYZ 0.8824 + YYZ 0.5694 XZZ -1.9310 YZZ 0.7154 + ZZZ 2.5711 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.8596 XXXY 21.2280 XXYY -36.2915 + XYYY 15.2204 YYYY -48.8856 XXXZ 18.1356 + XXYZ -1.3102 XYYZ 4.6559 YYYZ 0.5931 + XXZZ -36.2668 XYZZ 5.1692 YYZZ -19.6937 + XZZZ 14.8574 YZZZ 3.2333 ZZZZ -60.6819 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0012938 -0.0043120 0.0041238 0.0009422 0.0023651 -0.0022887 + 2 0.0017594 -0.0110650 0.0072359 0.0003668 0.0025119 -0.0026700 + 3 0.0123271 -0.0100077 0.0037528 -0.0073496 0.0001091 -0.0004146 + 7 8 9 10 + 1 0.0035203 -0.0031318 0.0006573 -0.0005823 + 2 0.0019888 -0.0002923 0.0003110 -0.0001466 + 3 -0.0028040 0.0043816 -0.0009883 0.0009936 + Max gradient component = 1.233E-02 + RMS gradient = 4.535E-03 + Gradient time: CPU 6.02 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1940823418 -0.3558650797 -0.1247625502 + 2 C -0.1381901656 0.3121086069 -0.4449678004 + 3 N -1.1734261633 0.1478890003 0.5730197721 + 4 H 1.0977938807 -1.4419493215 -0.1721610925 + 5 H 1.6024611308 -0.0342992677 0.8342480771 + 6 H 1.9224380806 -0.1160183338 -0.8994698105 + 7 H -0.4941120367 -0.0091679359 -1.4246976938 + 8 H 0.0034562664 1.3922975492 -0.5093253851 + 9 H -1.3761904769 -0.8362982055 0.7034729958 + 10 H -0.8343160047 0.4897005205 1.4650012282 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151423314 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 69.852 70.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.950388 0.045008 0.063025 0.072182 0.076136 0.081386 + 0.082790 0.114116 0.143930 0.160000 0.164986 0.221313 + 0.299527 0.346560 0.346676 0.347213 0.347578 0.350186 + 0.368717 0.453779 0.454373 1.055273 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00008003 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00075091 + Step Taken. Stepsize is 0.089135 + + Maximum Tolerance Cnvgd? + Gradient 0.010388 0.000300 NO + Displacement 0.064408 0.001200 NO + Energy change 0.001548 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.078874 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1960994435 -0.3558707125 -0.1281370694 + 2 C -0.1375045663 0.3128171772 -0.4422095440 + 3 N -1.1770221265 0.1472198130 0.5730722015 + 4 H 1.1086651130 -1.4425930083 -0.1816064835 + 5 H 1.5927396413 -0.0438993105 0.8366196552 + 6 H 1.9323820381 -0.1019555028 -0.8938472269 + 7 H -0.5103179884 -0.0144442463 -1.4125584892 + 8 H 0.0184593412 1.3911586572 -0.5224447775 + 9 H -1.3856390943 -0.8354486938 0.7095709289 + 10 H -0.8338649485 0.4914133595 1.4618985455 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9430485525 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524560 + N ( 3) 2.525173 1.462469 + H ( 4) 1.091544 2.168483 2.884686 + H ( 5) 1.088763 2.180916 2.788828 1.796512 + H ( 6) 1.092198 2.158806 3.447076 1.727167 1.764438 + H ( 7) 2.162908 1.089801 2.100800 2.485147 3.079370 2.498700 + H ( 8) 2.143461 1.092512 2.043702 3.055302 2.526817 2.455693 + H ( 9) 2.756288 2.050110 1.013800 2.717421 3.084385 3.757423 + H ( 10) 2.714196 2.035299 1.013034 3.196078 2.562410 3.681541 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745746 + H ( 9) 2.437964 2.906396 + H ( 10) 2.936508 2.339576 1.622040 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000051 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.53E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0803445380 3.48E-02 + 2 -134.9350122914 1.34E-02 + 3 -135.0997929127 4.00E-03 + 4 -135.1218196716 2.88E-03 + 5 -135.1516197283 2.87E-04 + 6 -135.1519198805 5.88E-05 + 7 -135.1519348475 8.46E-06 + 8 -135.1519351867 2.99E-06 + 9 -135.1519352211 8.85E-07 + 10 -135.1519352249 1.09E-07 + 11 -135.1519352250 2.73E-08 + 12 -135.1519352251 5.69E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 25.23 s + SCF energy in the final basis set = -135.1519352251 + Total energy in the final basis set = -135.1519352251 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.824 -0.694 -0.570 -0.504 + -0.481 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.150 0.161 0.177 0.215 + 0.260 0.289 0.308 0.352 0.363 0.367 0.424 0.447 + 0.469 0.483 0.502 0.511 0.527 0.536 0.549 0.586 + 0.595 0.627 0.640 0.673 0.759 0.785 0.812 0.856 + 0.864 0.950 0.971 1.006 1.029 1.055 1.093 1.103 + 1.124 1.172 1.190 1.198 1.212 1.220 1.249 1.311 + 1.319 1.336 1.346 1.362 1.420 1.425 1.451 1.496 + 1.562 1.586 1.602 1.619 1.690 1.753 1.854 1.872 + 2.233 2.282 2.310 2.328 2.414 2.438 2.481 2.545 + 2.600 2.657 2.675 2.680 2.788 2.811 2.829 2.852 + 2.898 2.906 2.938 2.983 2.990 3.008 3.072 3.090 + 3.098 3.111 3.143 3.218 3.224 3.232 3.275 3.303 + 3.322 3.333 3.359 3.389 3.432 3.441 3.474 3.491 + 3.497 3.528 3.560 3.626 3.644 3.654 3.686 3.732 + 3.764 3.788 3.815 3.819 3.843 3.873 3.907 3.919 + 3.930 3.953 3.994 4.017 4.051 4.068 4.116 4.119 + 4.154 4.182 4.208 4.249 4.266 4.305 4.322 4.353 + 4.376 4.466 4.480 4.687 4.701 4.746 4.772 4.812 + 4.821 4.857 4.881 4.947 4.971 5.028 5.098 5.118 + 5.187 5.246 5.253 5.300 5.342 5.353 5.374 5.441 + 5.517 5.554 5.664 5.744 5.780 5.783 5.828 5.879 + 6.031 6.064 6.149 6.718 12.125 12.829 13.386 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.824 -0.694 -0.570 -0.504 + -0.481 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.150 0.161 0.177 0.215 + 0.260 0.289 0.308 0.352 0.363 0.367 0.424 0.447 + 0.469 0.483 0.502 0.511 0.527 0.536 0.549 0.586 + 0.595 0.627 0.640 0.673 0.759 0.785 0.812 0.856 + 0.864 0.950 0.971 1.006 1.029 1.055 1.093 1.103 + 1.124 1.172 1.190 1.198 1.212 1.220 1.249 1.311 + 1.319 1.336 1.346 1.362 1.420 1.425 1.451 1.496 + 1.562 1.586 1.602 1.619 1.690 1.753 1.854 1.872 + 2.233 2.282 2.310 2.328 2.414 2.438 2.481 2.545 + 2.600 2.657 2.675 2.680 2.788 2.811 2.829 2.852 + 2.898 2.906 2.938 2.983 2.990 3.008 3.072 3.090 + 3.098 3.111 3.143 3.218 3.224 3.232 3.275 3.303 + 3.322 3.333 3.359 3.389 3.432 3.441 3.474 3.491 + 3.497 3.528 3.560 3.626 3.644 3.654 3.686 3.732 + 3.764 3.788 3.815 3.819 3.843 3.873 3.907 3.919 + 3.930 3.953 3.994 4.017 4.051 4.068 4.116 4.119 + 4.154 4.182 4.208 4.249 4.266 4.305 4.322 4.353 + 4.376 4.466 4.480 4.687 4.701 4.746 4.772 4.812 + 4.821 4.857 4.881 4.947 4.971 5.028 5.098 5.118 + 5.187 5.246 5.253 5.300 5.342 5.353 5.374 5.441 + 5.517 5.554 5.664 5.744 5.780 5.783 5.828 5.879 + 6.031 6.064 6.149 6.718 12.125 12.829 13.386 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324839 0.000000 + 2 C -0.136110 0.000000 + 3 N -0.419166 0.000000 + 4 H 0.103574 0.000000 + 5 H 0.103586 0.000000 + 6 H 0.097681 0.000000 + 7 H 0.119158 0.000000 + 8 H 0.116105 0.000000 + 9 H 0.169474 0.000000 + 10 H 0.170537 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0686 Y -0.6335 Z 0.3443 + Tot 1.2891 + Quadrupole Moments (Debye-Ang) + XX -24.3991 XY 2.1525 YY -20.2141 + XZ -0.1439 YZ 0.1813 ZZ -19.1095 + Octopole Moments (Debye-Ang^2) + XXX 3.7102 XXY -3.4800 XYY -1.6553 + YYY -1.1464 XXZ -0.8790 XYZ 0.8775 + YYZ 0.5522 XZZ -1.9388 YZZ 0.7007 + ZZZ 2.6249 + Hexadecapole Moments (Debye-Ang^3) + XXXX -179.4017 XXXY 21.3021 XXYY -36.3582 + XYYY 15.2270 YYYY -48.8703 XXXZ 18.1275 + XXYZ -1.4019 XYYZ 4.6673 YYYZ 0.5597 + XXZZ -36.3434 XYZZ 5.2132 YYZZ -19.6269 + XZZZ 15.0844 YZZZ 3.1882 ZZZZ -60.8141 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0013423 -0.0027094 0.0016662 0.0012253 0.0013392 -0.0008792 + 2 0.0023635 -0.0085343 0.0044477 0.0001879 0.0018452 -0.0022555 + 3 0.0124790 -0.0074817 0.0027560 -0.0066972 -0.0010448 -0.0011247 + 7 8 9 10 + 1 0.0017959 -0.0009381 -0.0002480 0.0000904 + 2 0.0017887 0.0003429 -0.0000705 -0.0001156 + 3 -0.0013930 0.0027145 0.0000059 -0.0002139 + Max gradient component = 1.248E-02 + RMS gradient = 3.679E-03 + Gradient time: CPU 5.98 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1960994435 -0.3558707125 -0.1281370694 + 2 C -0.1375045663 0.3128171772 -0.4422095440 + 3 N -1.1770221265 0.1472198130 0.5730722015 + 4 H 1.1086651130 -1.4425930083 -0.1816064835 + 5 H 1.5927396413 -0.0438993105 0.8366196552 + 6 H 1.9323820381 -0.1019555028 -0.8938472269 + 7 H -0.5103179884 -0.0144442463 -1.4125584892 + 8 H 0.0184593412 1.3911586572 -0.5224447775 + 9 H -1.3856390943 -0.8354486938 0.7095709289 + 10 H -0.8338649485 0.4914133595 1.4618985455 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151935225 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 70.000 70.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.023818 0.045012 0.072182 0.076328 0.081478 0.082685 + 0.114180 0.140555 0.159335 0.160000 0.190467 0.228146 + 0.299665 0.346558 0.346705 0.347207 0.347704 0.356929 + 0.379525 0.453985 0.458283 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00081641 + Step Taken. Stepsize is 0.180959 + + Maximum Tolerance Cnvgd? + Gradient 0.003347 0.000300 NO + Displacement 0.134046 0.001200 NO + Energy change -0.000512 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.142552 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1961651049 -0.3581003318 -0.1377695918 + 2 C -0.1362851725 0.3175918030 -0.4402040918 + 3 N -1.1745042632 0.1502129593 0.5753439717 + 4 H 1.1165279811 -1.4450683854 -0.1967339751 + 5 H 1.5664890239 -0.0720198157 0.8446404888 + 6 H 1.9491514517 -0.0736355262 -0.8780112330 + 7 H -0.5348888132 -0.0274193937 -1.3934201824 + 8 H 0.0322572463 1.3915502452 -0.5513628610 + 9 H -1.3748244418 -0.8337362293 0.7133077886 + 10 H -0.8360912641 0.4990222074 1.4645674265 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9449259585 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524287 + N ( 3) 2.527249 1.461934 + H ( 4) 1.091475 2.176187 2.896525 + H ( 5) 1.088169 2.168424 2.763142 1.781064 + H ( 6) 1.093557 2.166513 3.452474 1.743052 1.764642 + H ( 7) 2.163921 1.089283 2.077665 2.483740 3.070292 2.537368 + H ( 8) 2.141732 1.092772 2.065589 3.057419 2.538647 2.434739 + H ( 9) 2.749645 2.046980 1.013567 2.721900 3.041182 3.762827 + H ( 10) 2.726208 2.037351 1.013365 3.217473 2.546132 3.684181 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744761 + H ( 9) 2.407061 2.920817 + H ( 10) 2.921636 2.369517 1.621996 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000051 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17783 function pairs ( 22262 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0803887928 3.48E-02 + 2 -134.9354294737 1.34E-02 + 3 -135.1002511921 4.00E-03 + 4 -135.1223451840 2.88E-03 + 5 -135.1521193970 2.88E-04 + 6 -135.1524205573 5.86E-05 + 7 -135.1524354689 8.45E-06 + 8 -135.1524358075 3.02E-06 + 9 -135.1524358428 8.80E-07 + 10 -135.1524358466 1.08E-07 + 11 -135.1524358467 2.64E-08 + 12 -135.1524358467 5.24E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 25.59 s + SCF energy in the final basis set = -135.1524358467 + Total energy in the final basis set = -135.1524358467 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.824 -0.694 -0.570 -0.504 + -0.480 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.149 0.162 0.177 0.215 + 0.260 0.290 0.307 0.352 0.364 0.368 0.422 0.448 + 0.469 0.483 0.503 0.511 0.527 0.535 0.549 0.586 + 0.596 0.624 0.638 0.673 0.760 0.785 0.815 0.859 + 0.865 0.947 0.972 1.007 1.027 1.054 1.094 1.102 + 1.125 1.167 1.191 1.201 1.214 1.223 1.250 1.309 + 1.319 1.333 1.344 1.362 1.420 1.425 1.455 1.495 + 1.563 1.581 1.602 1.620 1.689 1.752 1.858 1.873 + 2.234 2.272 2.314 2.329 2.413 2.434 2.483 2.544 + 2.602 2.661 2.672 2.678 2.789 2.813 2.830 2.851 + 2.894 2.909 2.938 2.982 2.991 3.005 3.071 3.081 + 3.103 3.114 3.144 3.215 3.221 3.244 3.274 3.306 + 3.321 3.332 3.354 3.394 3.433 3.438 3.474 3.491 + 3.499 3.528 3.556 3.627 3.641 3.655 3.684 3.730 + 3.763 3.783 3.810 3.820 3.846 3.883 3.898 3.920 + 3.928 3.956 3.994 4.025 4.050 4.070 4.115 4.122 + 4.155 4.182 4.203 4.254 4.265 4.306 4.321 4.355 + 4.372 4.467 4.477 4.690 4.704 4.750 4.770 4.809 + 4.825 4.860 4.884 4.939 4.964 5.029 5.099 5.119 + 5.182 5.243 5.253 5.307 5.327 5.353 5.369 5.440 + 5.517 5.553 5.664 5.750 5.775 5.792 5.819 5.878 + 6.036 6.064 6.144 6.719 12.115 12.814 13.390 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.824 -0.694 -0.570 -0.504 + -0.480 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.149 0.162 0.177 0.215 + 0.260 0.290 0.307 0.352 0.364 0.368 0.422 0.448 + 0.469 0.483 0.503 0.511 0.527 0.535 0.549 0.586 + 0.596 0.624 0.638 0.673 0.760 0.785 0.815 0.859 + 0.865 0.947 0.972 1.007 1.027 1.054 1.094 1.102 + 1.125 1.167 1.191 1.201 1.214 1.223 1.250 1.309 + 1.319 1.333 1.344 1.362 1.420 1.425 1.455 1.495 + 1.563 1.581 1.602 1.620 1.689 1.752 1.858 1.873 + 2.234 2.272 2.314 2.329 2.413 2.434 2.483 2.544 + 2.602 2.661 2.672 2.678 2.789 2.813 2.830 2.851 + 2.894 2.909 2.938 2.982 2.991 3.005 3.071 3.081 + 3.103 3.114 3.144 3.215 3.221 3.244 3.274 3.306 + 3.321 3.332 3.354 3.394 3.433 3.438 3.474 3.491 + 3.499 3.528 3.556 3.627 3.641 3.655 3.684 3.730 + 3.763 3.783 3.810 3.820 3.846 3.883 3.898 3.920 + 3.928 3.956 3.994 4.025 4.050 4.070 4.115 4.122 + 4.155 4.182 4.203 4.254 4.265 4.306 4.321 4.355 + 4.372 4.467 4.477 4.690 4.704 4.750 4.770 4.809 + 4.825 4.860 4.884 4.939 4.964 5.029 5.099 5.119 + 5.182 5.243 5.253 5.307 5.327 5.353 5.369 5.440 + 5.517 5.553 5.664 5.750 5.775 5.792 5.819 5.878 + 6.036 6.064 6.144 6.719 12.115 12.814 13.390 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325111 0.000000 + 2 C -0.134365 0.000000 + 3 N -0.419602 0.000000 + 4 H 0.104456 0.000000 + 5 H 0.101853 0.000000 + 6 H 0.098322 0.000000 + 7 H 0.118130 0.000000 + 8 H 0.115822 0.000000 + 9 H 0.170563 0.000000 + 10 H 0.169933 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0660 Y -0.6293 Z 0.3570 + Tot 1.2883 + Quadrupole Moments (Debye-Ang) + XX -24.3867 XY 2.1617 YY -20.1766 + XZ -0.1642 YZ 0.1160 ZZ -19.1620 + Octopole Moments (Debye-Ang^2) + XXX 3.6783 XXY -3.4628 XYY -1.6367 + YYY -1.2131 XXZ -0.9557 XYZ 0.7726 + YYZ 0.5569 XZZ -1.9962 YZZ 0.7037 + ZZZ 2.8445 + Hexadecapole Moments (Debye-Ang^3) + XXXX -179.1227 XXXY 21.3565 XXYY -36.3315 + XYYY 15.3053 YYYY -48.9762 XXXZ 18.1192 + XXYZ -1.5147 XYYZ 4.7101 YYYZ 0.4648 + XXZZ -36.3543 XYZZ 5.2681 YYZZ -19.5778 + XZZZ 15.3049 YZZZ 3.1603 ZZZZ -61.1635 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0016901 -0.0006949 -0.0001222 0.0014579 -0.0000455 0.0003767 + 2 0.0014249 -0.0042423 0.0015398 -0.0000729 0.0006762 -0.0007506 + 3 0.0085601 -0.0031206 0.0007222 -0.0041766 -0.0014008 -0.0012884 + 7 8 9 10 + 1 -0.0002436 0.0008837 -0.0001874 0.0002655 + 2 0.0009693 0.0004588 -0.0000075 0.0000043 + 3 0.0003558 0.0004287 0.0001681 -0.0002484 + Max gradient component = 8.560E-03 + RMS gradient = 2.130E-03 + Gradient time: CPU 6.05 s wall 6.26 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1961651049 -0.3581003318 -0.1377695918 + 2 C -0.1362851725 0.3175918030 -0.4402040918 + 3 N -1.1745042632 0.1502129593 0.5753439717 + 4 H 1.1165279811 -1.4450683854 -0.1967339751 + 5 H 1.5664890239 -0.0720198157 0.8446404888 + 6 H 1.9491514517 -0.0736355262 -0.8780112330 + 7 H -0.5348888132 -0.0274193937 -1.3934201824 + 8 H 0.0322572463 1.3915502452 -0.5513628610 + 9 H -1.3748244418 -0.8337362293 0.7133077886 + 10 H -0.8360912641 0.4990222074 1.4645674265 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152435847 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 70.000 70.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016819 0.045015 0.072197 0.076167 0.081491 0.082911 + 0.114204 0.146650 0.159972 0.160000 0.162483 0.193004 + 0.232471 0.299753 0.346557 0.346727 0.347223 0.347691 + 0.361676 0.383692 0.453985 0.458381 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00014763 + Step Taken. Stepsize is 0.080895 + + Maximum Tolerance Cnvgd? + Gradient 0.001561 0.000300 NO + Displacement 0.057294 0.001200 NO + Energy change -0.000501 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.070099 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1958783869 -0.3582015715 -0.1430041034 + 2 C -0.1362322754 0.3207292740 -0.4416522425 + 3 N -1.1702990696 0.1513255682 0.5773867974 + 4 H 1.1110514132 -1.4443181041 -0.2046408170 + 5 H 1.5543319594 -0.0887440100 0.8501234760 + 6 H 1.9581772023 -0.0617005030 -0.8672443878 + 7 H -0.5387945064 -0.0347753685 -1.3900868944 + 8 H 0.0283240853 1.3934292323 -0.5639729438 + 9 H -1.3641367239 -0.8336207463 0.7175106224 + 10 H -0.8343036186 0.5042737616 1.4659382336 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9590211686 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524682 + N ( 3) 2.525347 1.461654 + H ( 4) 1.091166 2.174232 2.891748 + H ( 5) 1.089678 2.166647 2.748751 1.773868 + H ( 6) 1.092491 2.171159 3.452492 1.751656 1.764419 + H ( 7) 2.160766 1.089940 2.074701 2.472668 3.066371 2.551266 + H ( 8) 2.146767 1.092120 2.069353 3.058468 2.554448 2.435921 + H ( 9) 2.742296 2.045466 1.013571 2.711065 3.014944 3.760994 + H ( 10) 2.730238 2.039582 1.013405 3.220598 2.537021 3.682664 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744665 + H ( 9) 2.400273 2.922482 + H ( 10) 2.921434 2.378080 1.621983 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000051 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17783 function pairs ( 22262 Cartesian) + Smallest overlap matrix eigenvalue = 8.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0800840785 3.48E-02 + 2 -134.9355171813 1.34E-02 + 3 -135.1003390755 4.00E-03 + 4 -135.1224410208 2.88E-03 + 5 -135.1522150672 2.88E-04 + 6 -135.1525162974 5.86E-05 + 7 -135.1525311836 8.44E-06 + 8 -135.1525315214 3.02E-06 + 9 -135.1525315567 8.79E-07 + 10 -135.1525315605 1.07E-07 + 11 -135.1525315606 2.63E-08 + 12 -135.1525315606 5.23E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 25.57 s + SCF energy in the final basis set = -135.1525315606 + Total energy in the final basis set = -135.1525315606 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.162 0.178 0.215 + 0.260 0.291 0.306 0.352 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.512 0.527 0.534 0.549 0.586 + 0.596 0.622 0.637 0.673 0.761 0.786 0.816 0.860 + 0.866 0.945 0.973 1.008 1.026 1.053 1.094 1.102 + 1.125 1.166 1.191 1.201 1.215 1.224 1.250 1.308 + 1.319 1.331 1.343 1.362 1.420 1.424 1.457 1.494 + 1.565 1.576 1.602 1.621 1.689 1.752 1.858 1.873 + 2.236 2.268 2.315 2.331 2.414 2.432 2.483 2.544 + 2.604 2.661 2.672 2.677 2.790 2.813 2.832 2.851 + 2.892 2.912 2.938 2.981 2.993 3.003 3.070 3.078 + 3.103 3.118 3.143 3.214 3.221 3.247 3.272 3.307 + 3.320 3.332 3.354 3.396 3.433 3.438 3.474 3.491 + 3.501 3.528 3.553 3.626 3.641 3.654 3.683 3.730 + 3.759 3.783 3.809 3.819 3.847 3.887 3.895 3.922 + 3.928 3.958 3.994 4.028 4.049 4.073 4.114 4.122 + 4.156 4.184 4.199 4.255 4.264 4.308 4.321 4.356 + 4.371 4.466 4.476 4.690 4.704 4.750 4.767 4.810 + 4.829 4.863 4.883 4.933 4.963 5.028 5.100 5.120 + 5.180 5.239 5.257 5.308 5.322 5.353 5.369 5.438 + 5.516 5.552 5.664 5.748 5.774 5.797 5.816 5.877 + 6.036 6.064 6.143 6.719 12.108 12.805 13.393 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.162 0.178 0.215 + 0.260 0.291 0.306 0.352 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.512 0.527 0.534 0.549 0.586 + 0.596 0.622 0.637 0.673 0.761 0.786 0.816 0.860 + 0.866 0.945 0.973 1.008 1.026 1.053 1.094 1.102 + 1.125 1.166 1.191 1.201 1.215 1.224 1.250 1.308 + 1.319 1.331 1.343 1.362 1.420 1.424 1.457 1.494 + 1.565 1.576 1.602 1.621 1.689 1.752 1.858 1.873 + 2.236 2.268 2.315 2.331 2.414 2.432 2.483 2.544 + 2.604 2.661 2.672 2.677 2.790 2.813 2.832 2.851 + 2.892 2.912 2.938 2.981 2.993 3.003 3.070 3.078 + 3.103 3.118 3.143 3.214 3.221 3.247 3.272 3.307 + 3.320 3.332 3.354 3.396 3.433 3.438 3.474 3.491 + 3.501 3.528 3.553 3.626 3.641 3.654 3.683 3.730 + 3.759 3.783 3.809 3.819 3.847 3.887 3.895 3.922 + 3.928 3.958 3.994 4.028 4.049 4.073 4.114 4.122 + 4.156 4.184 4.199 4.255 4.264 4.308 4.321 4.356 + 4.371 4.466 4.476 4.690 4.704 4.750 4.767 4.810 + 4.829 4.863 4.883 4.933 4.963 5.028 5.100 5.120 + 5.180 5.239 5.257 5.308 5.322 5.353 5.369 5.438 + 5.516 5.552 5.664 5.748 5.774 5.797 5.816 5.877 + 6.036 6.064 6.143 6.719 12.108 12.805 13.393 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325039 0.000000 + 2 C -0.133615 0.000000 + 3 N -0.419908 0.000000 + 4 H 0.104794 0.000000 + 5 H 0.100410 0.000000 + 6 H 0.098935 0.000000 + 7 H 0.117474 0.000000 + 8 H 0.116059 0.000000 + 9 H 0.170708 0.000000 + 10 H 0.170182 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0651 Y -0.6225 Z 0.3604 + Tot 1.2853 + Quadrupole Moments (Debye-Ang) + XX -24.4007 XY 2.1500 YY -20.1520 + XZ -0.1707 YZ 0.0890 ZZ -19.1746 + Octopole Moments (Debye-Ang^2) + XXX 3.6802 XXY -3.4090 XYY -1.6735 + YYY -1.2361 XXZ -0.9815 XYZ 0.7181 + YYZ 0.5779 XZZ -2.0286 YZZ 0.6971 + ZZZ 2.9618 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.5059 XXXY 21.3444 XXYY -36.2863 + XYYY 15.3271 YYYY -49.0200 XXXZ 18.0960 + XXYZ -1.5651 XYYZ 4.7278 YYYZ 0.4365 + XXZZ -36.3552 XYZZ 5.2836 YYZZ -19.5796 + XZZZ 15.3583 YZZZ 3.1754 ZZZZ -61.4377 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0012550 -0.0003224 0.0000141 0.0009943 -0.0000975 0.0003284 + 2 0.0005361 -0.0023648 0.0011950 0.0000333 0.0002482 -0.0001047 + 3 0.0049761 -0.0018263 0.0005740 -0.0028124 -0.0005784 -0.0005727 + 7 8 9 10 + 1 -0.0003534 0.0006984 -0.0000838 0.0000769 + 2 0.0003804 0.0001831 -0.0000653 -0.0000412 + 3 0.0002977 -0.0001155 0.0001405 -0.0000829 + Max gradient component = 4.976E-03 + RMS gradient = 1.266E-03 + Gradient time: CPU 5.94 s wall 6.69 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1958783869 -0.3582015715 -0.1430041034 + 2 C -0.1362322754 0.3207292740 -0.4416522425 + 3 N -1.1702990696 0.1513255682 0.5773867974 + 4 H 1.1110514132 -1.4443181041 -0.2046408170 + 5 H 1.5543319594 -0.0887440100 0.8501234760 + 6 H 1.9581772023 -0.0617005030 -0.8672443878 + 7 H -0.5387945064 -0.0347753685 -1.3900868944 + 8 H 0.0283240853 1.3934292323 -0.5639729438 + 9 H -1.3641367239 -0.8336207463 0.7175106224 + 10 H -0.8343036186 0.5042737616 1.4659382336 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152531561 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 70.000 70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014698 0.045007 0.072156 0.075143 0.081411 0.082590 + 0.114277 0.138174 0.158207 0.159989 0.160000 0.160219 + 0.186400 0.224537 0.299566 0.346596 0.346721 0.347207 + 0.347863 0.352799 0.374429 0.454024 0.457518 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003382 + Step Taken. Stepsize is 0.032661 + + Maximum Tolerance Cnvgd? + Gradient 0.001123 0.000300 NO + Displacement 0.020098 0.001200 NO + Energy change -0.000096 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.035426 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1959059056 -0.3576664707 -0.1452055852 + 2 C -0.1365082436 0.3221477949 -0.4429622421 + 3 N -1.1675527437 0.1516350065 0.5782938187 + 4 H 1.1054518449 -1.4431923620 -0.2079227903 + 5 H 1.5495167846 -0.0968468973 0.8529416539 + 6 H 1.9626097331 -0.0578688688 -0.8618202161 + 7 H -0.5376806830 -0.0383262975 -1.3905959890 + 8 H 0.0219665559 1.3949769705 -0.5678794250 + 9 H -1.3579877016 -0.8337011053 0.7196687258 + 10 H -0.8317245990 0.5072397627 1.4658397899 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9749617792 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525167 + N ( 3) 2.523643 1.461195 + H ( 4) 1.091092 2.171206 2.885855 + H ( 5) 1.090580 2.167396 2.742196 1.770670 + H ( 6) 1.091444 2.173971 3.451918 1.755398 1.764249 + H ( 7) 2.158309 1.090363 2.075898 2.464193 3.064846 2.555668 + H ( 8) 2.151406 1.091641 2.067503 3.059202 2.564699 2.441978 + H ( 9) 2.738063 2.044434 1.013479 2.701933 3.002382 3.758908 + H ( 10) 2.730351 2.039880 1.013397 3.218434 2.531971 3.680442 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744828 + H ( 9) 2.399738 2.920455 + H ( 10) 2.922897 2.377579 1.622297 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000051 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0803905487 3.48E-02 + 2 -134.9355871699 1.34E-02 + 3 -135.1003757595 4.00E-03 + 4 -135.1224680681 2.88E-03 + 5 -135.1522342770 2.88E-04 + 6 -135.1525350672 5.85E-05 + 7 -135.1525499298 8.42E-06 + 8 -135.1525502666 3.02E-06 + 9 -135.1525503018 8.78E-07 + 10 -135.1525503057 1.07E-07 + 11 -135.1525503058 2.62E-08 + 12 -135.1525503057 5.25E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.06 s wall 25.69 s + SCF energy in the final basis set = -135.1525503057 + Total energy in the final basis set = -135.1525503057 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.352 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.512 0.526 0.534 0.550 0.586 + 0.596 0.622 0.636 0.673 0.761 0.786 0.816 0.861 + 0.867 0.945 0.973 1.008 1.025 1.053 1.094 1.102 + 1.125 1.165 1.191 1.201 1.215 1.225 1.250 1.307 + 1.319 1.329 1.344 1.362 1.420 1.425 1.458 1.493 + 1.566 1.574 1.603 1.621 1.689 1.752 1.858 1.874 + 2.236 2.267 2.314 2.332 2.414 2.432 2.484 2.544 + 2.604 2.660 2.673 2.677 2.790 2.812 2.833 2.851 + 2.891 2.913 2.938 2.981 2.993 3.003 3.070 3.077 + 3.103 3.119 3.142 3.214 3.221 3.248 3.271 3.307 + 3.320 3.332 3.355 3.397 3.434 3.438 3.473 3.491 + 3.501 3.529 3.552 3.626 3.641 3.654 3.683 3.730 + 3.758 3.784 3.809 3.818 3.847 3.888 3.895 3.923 + 3.930 3.958 3.994 4.029 4.049 4.074 4.113 4.123 + 4.157 4.186 4.196 4.255 4.264 4.309 4.320 4.356 + 4.372 4.466 4.476 4.690 4.704 4.750 4.766 4.811 + 4.831 4.866 4.882 4.930 4.963 5.028 5.101 5.121 + 5.178 5.237 5.260 5.306 5.321 5.354 5.369 5.437 + 5.516 5.552 5.665 5.749 5.773 5.799 5.815 5.877 + 6.036 6.065 6.143 6.720 12.107 12.804 13.396 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.352 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.512 0.526 0.534 0.550 0.586 + 0.596 0.622 0.636 0.673 0.761 0.786 0.816 0.861 + 0.867 0.945 0.973 1.008 1.025 1.053 1.094 1.102 + 1.125 1.165 1.191 1.201 1.215 1.225 1.250 1.307 + 1.319 1.329 1.344 1.362 1.420 1.425 1.458 1.493 + 1.566 1.574 1.603 1.621 1.689 1.752 1.858 1.874 + 2.236 2.267 2.314 2.332 2.414 2.432 2.484 2.544 + 2.604 2.660 2.673 2.677 2.790 2.812 2.833 2.851 + 2.891 2.913 2.938 2.981 2.993 3.003 3.070 3.077 + 3.103 3.119 3.142 3.214 3.221 3.248 3.271 3.307 + 3.320 3.332 3.355 3.397 3.434 3.438 3.473 3.491 + 3.501 3.529 3.552 3.626 3.641 3.654 3.683 3.730 + 3.758 3.784 3.809 3.818 3.847 3.888 3.895 3.923 + 3.930 3.958 3.994 4.029 4.049 4.074 4.113 4.123 + 4.157 4.186 4.196 4.255 4.264 4.309 4.320 4.356 + 4.372 4.466 4.476 4.690 4.704 4.750 4.766 4.811 + 4.831 4.866 4.882 4.930 4.963 5.028 5.101 5.121 + 5.178 5.237 5.260 5.306 5.321 5.354 5.369 5.437 + 5.516 5.552 5.665 5.749 5.773 5.799 5.815 5.877 + 6.036 6.065 6.143 6.720 12.107 12.804 13.396 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324977 0.000000 + 2 C -0.133465 0.000000 + 3 N -0.419958 0.000000 + 4 H 0.104782 0.000000 + 5 H 0.099709 0.000000 + 6 H 0.099367 0.000000 + 7 H 0.117177 0.000000 + 8 H 0.116262 0.000000 + 9 H 0.170640 0.000000 + 10 H 0.170463 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0648 Y -0.6183 Z 0.3610 + Tot 1.2831 + Quadrupole Moments (Debye-Ang) + XX -24.4111 XY 2.1388 YY -20.1405 + XZ -0.1696 YZ 0.0816 ZZ -19.1780 + Octopole Moments (Debye-Ang^2) + XXX 3.6862 XXY -3.3746 XYY -1.7091 + YYY -1.2394 XXZ -0.9932 XYZ 0.6958 + YYZ 0.5950 XZZ -2.0377 YZZ 0.6894 + ZZZ 3.0093 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.0809 XXXY 21.3274 XXYY -36.2615 + XYYY 15.3331 YYYY -49.0336 XXXZ 18.0633 + XXYZ -1.5846 XYYZ 4.7332 YYYZ 0.4317 + XXZZ -36.3532 XYZZ 5.2858 YYZZ -19.5851 + XZZZ 15.3597 YZZZ 3.1901 ZZZZ -61.5682 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0006563 -0.0005129 0.0003978 0.0005827 -0.0000011 0.0001031 + 2 0.0002572 -0.0018523 0.0013564 0.0000886 0.0000141 0.0000702 + 3 0.0031075 -0.0014743 0.0006752 -0.0022112 -0.0000589 -0.0000192 + 7 8 9 10 + 1 -0.0001015 0.0001665 0.0000071 0.0000145 + 2 0.0000896 0.0000115 -0.0000163 -0.0000189 + 3 0.0000490 -0.0000600 0.0000044 -0.0000124 + Max gradient component = 3.108E-03 + RMS gradient = 8.904E-04 + Gradient time: CPU 5.97 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1959059056 -0.3576664707 -0.1452055852 + 2 C -0.1365082436 0.3221477949 -0.4429622421 + 3 N -1.1675527437 0.1516350065 0.5782938187 + 4 H 1.1054518449 -1.4431923620 -0.2079227903 + 5 H 1.5495167846 -0.0968468973 0.8529416539 + 6 H 1.9626097331 -0.0578688688 -0.8618202161 + 7 H -0.5376806830 -0.0383262975 -1.3905959890 + 8 H 0.0219665559 1.3949769705 -0.5678794250 + 9 H -1.3579877016 -0.8337011053 0.7196687258 + 10 H -0.8317245990 0.5072397627 1.4658397899 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152550306 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 70.000 70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015922 0.044896 0.071404 0.073594 0.080076 0.081728 + 0.114272 0.126105 0.156419 0.159992 0.160012 0.160344 + 0.184790 0.221928 0.299509 0.346110 0.346701 0.347047 + 0.347261 0.351121 0.373623 0.454013 0.457161 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000132 + Step Taken. Stepsize is 0.003785 + + Maximum Tolerance Cnvgd? + Gradient 0.000228 0.000300 YES + Displacement 0.001980 0.001200 NO + Energy change -0.000019 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004711 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1960184510 -0.3573239935 -0.1452378611 + 2 C -0.1365316349 0.3222249026 -0.4432831788 + 3 N -1.1671080568 0.1515270781 0.5783930569 + 4 H 1.1042877299 -1.4427924465 -0.2079199530 + 5 H 1.5494625970 -0.0972628234 0.8532437801 + 6 H 1.9628775032 -0.0582418580 -0.8616838714 + 7 H -0.5367570011 -0.0386043353 -1.3912168162 + 8 H 0.0206079128 1.3952822144 -0.5676421982 + 9 H -1.3576447444 -0.8337500078 0.7198743395 + 10 H -0.8312159034 0.5073388023 1.4658304428 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9771603859 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525224 + N ( 3) 2.523279 1.461180 + H ( 4) 1.091139 2.170326 2.884334 + H ( 5) 1.090651 2.167840 2.741750 1.770508 + H ( 6) 1.091246 2.174243 3.451758 1.755438 1.764486 + H ( 7) 2.157906 1.090393 2.076742 2.462715 3.064858 2.555184 + H ( 8) 2.152125 1.091609 2.066638 3.059155 2.565931 2.443687 + H ( 9) 2.737991 2.044586 1.013456 2.700527 3.001912 3.758804 + H ( 10) 2.729993 2.039992 1.013396 3.217239 2.531489 3.680239 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744982 + H ( 9) 2.400587 2.919908 + H ( 10) 2.923607 2.376775 1.622374 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000051 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0803984205 3.48E-02 + 2 -134.9356010156 1.34E-02 + 3 -135.1003809679 4.00E-03 + 4 -135.1224675290 2.88E-03 + 5 -135.1522350914 2.88E-04 + 6 -135.1525358467 5.85E-05 + 7 -135.1525507065 8.42E-06 + 8 -135.1525510433 3.01E-06 + 9 -135.1525510784 8.79E-07 + 10 -135.1525510823 1.07E-07 + 11 -135.1525510824 2.62E-08 + 12 -135.1525510823 5.24E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 25.82 s + SCF energy in the final basis set = -135.1525510823 + Total energy in the final basis set = -135.1525510823 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.353 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.512 0.526 0.534 0.550 0.586 + 0.596 0.622 0.636 0.673 0.761 0.786 0.816 0.861 + 0.867 0.945 0.973 1.008 1.025 1.053 1.095 1.102 + 1.125 1.165 1.191 1.201 1.215 1.225 1.250 1.307 + 1.319 1.329 1.344 1.362 1.420 1.425 1.458 1.493 + 1.566 1.574 1.603 1.621 1.689 1.752 1.858 1.874 + 2.237 2.267 2.314 2.332 2.414 2.432 2.484 2.544 + 2.604 2.660 2.674 2.677 2.790 2.812 2.833 2.851 + 2.892 2.913 2.938 2.981 2.993 3.003 3.070 3.077 + 3.103 3.119 3.142 3.214 3.221 3.248 3.271 3.307 + 3.320 3.332 3.356 3.397 3.434 3.438 3.473 3.491 + 3.501 3.529 3.551 3.627 3.641 3.654 3.683 3.730 + 3.758 3.784 3.809 3.818 3.847 3.888 3.895 3.923 + 3.930 3.958 3.994 4.029 4.048 4.074 4.113 4.123 + 4.157 4.186 4.196 4.255 4.263 4.310 4.320 4.356 + 4.372 4.466 4.476 4.690 4.704 4.750 4.767 4.811 + 4.831 4.866 4.882 4.929 4.963 5.028 5.101 5.122 + 5.178 5.238 5.260 5.306 5.321 5.354 5.369 5.437 + 5.516 5.552 5.665 5.749 5.773 5.799 5.815 5.877 + 6.036 6.065 6.143 6.720 12.108 12.805 13.397 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.353 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.512 0.526 0.534 0.550 0.586 + 0.596 0.622 0.636 0.673 0.761 0.786 0.816 0.861 + 0.867 0.945 0.973 1.008 1.025 1.053 1.095 1.102 + 1.125 1.165 1.191 1.201 1.215 1.225 1.250 1.307 + 1.319 1.329 1.344 1.362 1.420 1.425 1.458 1.493 + 1.566 1.574 1.603 1.621 1.689 1.752 1.858 1.874 + 2.237 2.267 2.314 2.332 2.414 2.432 2.484 2.544 + 2.604 2.660 2.674 2.677 2.790 2.812 2.833 2.851 + 2.892 2.913 2.938 2.981 2.993 3.003 3.070 3.077 + 3.103 3.119 3.142 3.214 3.221 3.248 3.271 3.307 + 3.320 3.332 3.356 3.397 3.434 3.438 3.473 3.491 + 3.501 3.529 3.551 3.627 3.641 3.654 3.683 3.730 + 3.758 3.784 3.809 3.818 3.847 3.888 3.895 3.923 + 3.930 3.958 3.994 4.029 4.048 4.074 4.113 4.123 + 4.157 4.186 4.196 4.255 4.263 4.310 4.320 4.356 + 4.372 4.466 4.476 4.690 4.704 4.750 4.767 4.811 + 4.831 4.866 4.882 4.929 4.963 5.028 5.101 5.122 + 5.178 5.238 5.260 5.306 5.321 5.354 5.369 5.437 + 5.516 5.552 5.665 5.749 5.773 5.799 5.815 5.877 + 6.036 6.065 6.143 6.720 12.108 12.805 13.397 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324934 0.000000 + 2 C -0.133483 0.000000 + 3 N -0.420021 0.000000 + 4 H 0.104698 0.000000 + 5 H 0.099686 0.000000 + 6 H 0.099427 0.000000 + 7 H 0.117190 0.000000 + 8 H 0.116285 0.000000 + 9 H 0.170617 0.000000 + 10 H 0.170535 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0642 Y -0.6180 Z 0.3607 + Tot 1.2824 + Quadrupole Moments (Debye-Ang) + XX -24.4117 XY 2.1372 YY -20.1410 + XZ -0.1692 YZ 0.0825 ZZ -19.1758 + Octopole Moments (Debye-Ang^2) + XXX 3.6791 XXY -3.3725 XYY -1.7174 + YYY -1.2384 XXZ -0.9926 XYZ 0.6958 + YYZ 0.5976 XZZ -2.0375 YZZ 0.6866 + ZZZ 3.0109 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.0194 XXXY 21.3177 XXYY -36.2586 + XYYY 15.3292 YYYY -49.0305 XXXZ 18.0551 + XXYZ -1.5847 XYYZ 4.7336 YYYZ 0.4349 + XXZZ -36.3493 XYZZ 5.2826 YYZZ -19.5879 + XZZZ 15.3537 YZZZ 3.1955 ZZZZ -61.5780 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005042 -0.0006000 0.0005077 0.0005044 0.0000161 0.0000256 + 2 0.0003584 -0.0019423 0.0014309 0.0000819 -0.0000255 0.0000311 + 3 0.0029981 -0.0016142 0.0007544 -0.0021975 0.0000071 0.0000428 + 7 8 9 10 + 1 -0.0000000 0.0000519 0.0000013 -0.0000029 + 2 0.0000704 0.0000106 0.0000003 -0.0000157 + 3 -0.0000182 0.0000197 -0.0000079 0.0000157 + Max gradient component = 2.998E-03 + RMS gradient = 8.961E-04 + Gradient time: CPU 6.04 s wall 6.49 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1960184510 -0.3573239935 -0.1452378611 + 2 C -0.1365316349 0.3222249026 -0.4432831788 + 3 N -1.1671080568 0.1515270781 0.5783930569 + 4 H 1.1042877299 -1.4427924465 -0.2079199530 + 5 H 1.5494625970 -0.0972628234 0.8532437801 + 6 H 1.9628775032 -0.0582418580 -0.8616838714 + 7 H -0.5367570011 -0.0386043353 -1.3912168162 + 8 H 0.0206079128 1.3952822144 -0.5676421982 + 9 H -1.3576447444 -0.8337500078 0.7198743395 + 10 H -0.8312159034 0.5073388023 1.4658304428 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152551082 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 70.000 70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015702 0.041019 0.062636 0.073310 0.076602 0.081611 + 0.114191 0.133652 0.157624 0.159998 0.160031 0.160895 + 0.185979 0.222834 0.299440 0.345322 0.346755 0.347131 + 0.347292 0.355223 0.373058 0.453967 0.457410 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001846 + + Maximum Tolerance Cnvgd? + Gradient 0.000043 0.000300 YES + Displacement 0.001217 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525224 + N ( 3) 2.523279 1.461180 + H ( 4) 1.091139 2.170326 2.884334 + H ( 5) 1.090651 2.167840 2.741750 1.770508 + H ( 6) 1.091246 2.174243 3.451758 1.755438 1.764486 + H ( 7) 2.157906 1.090393 2.076742 2.462715 3.064858 2.555184 + H ( 8) 2.152125 1.091609 2.066638 3.059155 2.565931 2.443687 + H ( 9) 2.737991 2.044586 1.013456 2.700527 3.001912 3.758804 + H ( 10) 2.729993 2.039992 1.013396 3.217239 2.531489 3.680239 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744982 + H ( 9) 2.400587 2.919908 + H ( 10) 2.923607 2.376775 1.622374 + + Final energy is -135.152551082321 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1960184510 -0.3573239935 -0.1452378611 + 2 C -0.1365316349 0.3222249026 -0.4432831788 + 3 N -1.1671080568 0.1515270781 0.5783930569 + 4 H 1.1042877299 -1.4427924465 -0.2079199530 + 5 H 1.5494625970 -0.0972628234 0.8532437801 + 6 H 1.9628775032 -0.0582418580 -0.8616838714 + 7 H -0.5367570011 -0.0386043353 -1.3912168162 + 8 H 0.0206079128 1.3952822144 -0.5676421982 + 9 H -1.3576447444 -0.8337500078 0.7198743395 + 10 H -0.8312159034 0.5073388023 1.4658304428 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090393 +H 1 1.091609 2 106.205985 +N 1 1.461180 2 108.078710 3 -114.781435 0 +H 4 1.013396 1 109.725476 2 178.193924 0 +H 4 1.013456 1 110.107824 2 -65.086460 0 +C 1 1.525224 2 110.067296 3 118.488739 0 +H 7 1.090651 1 110.841811 2 173.201593 0 +H 7 1.091139 1 111.011199 2 52.562765 0 +H 7 1.091246 1 111.318864 2 -66.645349 0 +$end + +PES scan, value: 70.0000 energy: -135.1525510823 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525224 + N ( 3) 2.523279 1.461180 + H ( 4) 1.091139 2.170326 2.884334 + H ( 5) 1.090651 2.167840 2.741750 1.770508 + H ( 6) 1.091246 2.174243 3.451758 1.755438 1.764486 + H ( 7) 2.157906 1.090393 2.076742 2.462715 3.064858 2.555184 + H ( 8) 2.152125 1.091609 2.066638 3.059155 2.565931 2.443687 + H ( 9) 2.737991 2.044586 1.013456 2.700527 3.001912 3.758804 + H ( 10) 2.729993 2.039992 1.013396 3.217239 2.531489 3.680239 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744982 + H ( 9) 2.400587 2.919908 + H ( 10) 2.923607 2.376775 1.622374 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000051 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0803984256 3.48E-02 + 2 -134.9356010207 1.34E-02 + 3 -135.1003809730 4.00E-03 + 4 -135.1224675341 2.88E-03 + 5 -135.1522350965 2.88E-04 + 6 -135.1525358518 5.85E-05 + 7 -135.1525507116 8.42E-06 + 8 -135.1525510484 3.01E-06 + 9 -135.1525510835 8.79E-07 + 10 -135.1525510874 1.07E-07 + 11 -135.1525510875 2.62E-08 + 12 -135.1525510874 5.24E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 24.67 s + SCF energy in the final basis set = -135.1525510874 + Total energy in the final basis set = -135.1525510874 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.353 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.512 0.526 0.534 0.550 0.586 + 0.596 0.622 0.636 0.673 0.761 0.786 0.816 0.861 + 0.867 0.945 0.973 1.008 1.025 1.053 1.095 1.102 + 1.125 1.165 1.191 1.201 1.215 1.225 1.250 1.307 + 1.319 1.329 1.344 1.362 1.420 1.425 1.458 1.493 + 1.566 1.574 1.603 1.621 1.689 1.752 1.858 1.874 + 2.237 2.267 2.314 2.332 2.414 2.432 2.484 2.544 + 2.604 2.660 2.674 2.677 2.790 2.812 2.833 2.851 + 2.892 2.913 2.938 2.981 2.993 3.003 3.070 3.077 + 3.103 3.119 3.142 3.214 3.221 3.248 3.271 3.307 + 3.320 3.332 3.356 3.397 3.434 3.438 3.473 3.491 + 3.501 3.529 3.551 3.627 3.641 3.654 3.683 3.730 + 3.758 3.784 3.809 3.818 3.847 3.888 3.895 3.923 + 3.930 3.958 3.994 4.029 4.048 4.074 4.113 4.123 + 4.157 4.186 4.196 4.255 4.263 4.310 4.320 4.356 + 4.372 4.466 4.476 4.690 4.704 4.750 4.767 4.811 + 4.831 4.866 4.882 4.929 4.963 5.028 5.101 5.122 + 5.178 5.238 5.260 5.306 5.321 5.354 5.369 5.437 + 5.516 5.552 5.665 5.749 5.773 5.799 5.815 5.877 + 6.036 6.065 6.143 6.720 12.108 12.805 13.397 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.353 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.512 0.526 0.534 0.550 0.586 + 0.596 0.622 0.636 0.673 0.761 0.786 0.816 0.861 + 0.867 0.945 0.973 1.008 1.025 1.053 1.095 1.102 + 1.125 1.165 1.191 1.201 1.215 1.225 1.250 1.307 + 1.319 1.329 1.344 1.362 1.420 1.425 1.458 1.493 + 1.566 1.574 1.603 1.621 1.689 1.752 1.858 1.874 + 2.237 2.267 2.314 2.332 2.414 2.432 2.484 2.544 + 2.604 2.660 2.674 2.677 2.790 2.812 2.833 2.851 + 2.892 2.913 2.938 2.981 2.993 3.003 3.070 3.077 + 3.103 3.119 3.142 3.214 3.221 3.248 3.271 3.307 + 3.320 3.332 3.356 3.397 3.434 3.438 3.473 3.491 + 3.501 3.529 3.551 3.627 3.641 3.654 3.683 3.730 + 3.758 3.784 3.809 3.818 3.847 3.888 3.895 3.923 + 3.930 3.958 3.994 4.029 4.048 4.074 4.113 4.123 + 4.157 4.186 4.196 4.255 4.263 4.310 4.320 4.356 + 4.372 4.466 4.476 4.690 4.704 4.750 4.767 4.811 + 4.831 4.866 4.882 4.929 4.963 5.028 5.101 5.122 + 5.178 5.238 5.260 5.306 5.321 5.354 5.369 5.437 + 5.516 5.552 5.665 5.749 5.773 5.799 5.815 5.877 + 6.036 6.065 6.143 6.720 12.108 12.805 13.397 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324934 0.000000 + 2 C -0.133483 0.000000 + 3 N -0.420021 0.000000 + 4 H 0.104698 0.000000 + 5 H 0.099686 0.000000 + 6 H 0.099427 0.000000 + 7 H 0.117190 0.000000 + 8 H 0.116285 0.000000 + 9 H 0.170617 0.000000 + 10 H 0.170535 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0642 Y -0.6180 Z 0.3607 + Tot 1.2824 + Quadrupole Moments (Debye-Ang) + XX -24.4117 XY 2.1372 YY -20.1410 + XZ -0.1692 YZ 0.0825 ZZ -19.1758 + Octopole Moments (Debye-Ang^2) + XXX 3.6791 XXY -3.3725 XYY -1.7174 + YYY -1.2384 XXZ -0.9926 XYZ 0.6958 + YYZ 0.5976 XZZ -2.0375 YZZ 0.6866 + ZZZ 3.0109 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.0194 XXXY 21.3177 XXYY -36.2586 + XYYY 15.3292 YYYY -49.0305 XXXZ 18.0551 + XXYZ -1.5847 XYYZ 4.7336 YYYZ 0.4349 + XXZZ -36.3493 XYZZ 5.2826 YYZZ -19.5879 + XZZZ 15.3537 YZZZ 3.1955 ZZZZ -61.5780 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005042 -0.0006000 0.0005077 0.0005044 0.0000161 0.0000256 + 2 0.0003584 -0.0019423 0.0014309 0.0000819 -0.0000255 0.0000311 + 3 0.0029981 -0.0016142 0.0007544 -0.0021975 0.0000071 0.0000428 + 7 8 9 10 + 1 -0.0000000 0.0000519 0.0000013 -0.0000029 + 2 0.0000704 0.0000106 0.0000003 -0.0000157 + 3 -0.0000182 0.0000197 -0.0000079 0.0000157 + Max gradient component = 2.998E-03 + RMS gradient = 8.961E-04 + Gradient time: CPU 6.08 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1960184510 -0.3573239935 -0.1452378611 + 2 C -0.1365316349 0.3222249026 -0.4432831788 + 3 N -1.1671080568 0.1515270781 0.5783930569 + 4 H 1.1042877299 -1.4427924465 -0.2079199530 + 5 H 1.5494625970 -0.0972628234 0.8532437801 + 6 H 1.9628775032 -0.0582418580 -0.8616838714 + 7 H -0.5367570011 -0.0386043353 -1.3912168162 + 8 H 0.0206079128 1.3952822144 -0.5676421982 + 9 H -1.3576447444 -0.8337500078 0.7198743395 + 10 H -0.8312159034 0.5073388023 1.4658304428 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152551087 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 70.000 80.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.054076 0.072040 0.075846 0.081301 + 0.082800 0.114310 0.135915 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220090 0.298689 0.346274 0.346690 + 0.346813 0.347375 0.347673 0.368170 0.453988 0.454087 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01642546 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01365346 + Step Taken. Stepsize is 0.171931 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171928 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.286593 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1912744510 -0.3662089330 -0.1244728754 + 2 C -0.1459970144 0.2899613046 -0.4523213380 + 3 N -1.1692906452 0.1712701453 0.5839035681 + 4 H 1.1489511399 -1.4431427024 -0.2949284824 + 5 H 1.5427520193 -0.1260824903 0.8796602623 + 6 H 1.9461273792 -0.0263599572 -0.8354569598 + 7 H -0.5127273544 -0.0600742474 -1.4176747330 + 8 H -0.0015680654 1.3673559174 -0.5522461712 + 9 H -1.3782304374 -0.8051665420 0.7570677720 + 10 H -0.8172946195 0.5468450379 1.4568266980 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9604882311 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525234 + N ( 3) 2.522489 1.461157 + H ( 4) 1.091161 2.169173 2.958533 + H ( 5) 1.090633 2.190694 2.744279 1.808144 + H ( 6) 1.091237 2.150311 3.429209 1.713165 1.764733 + H ( 7) 2.160952 1.090378 2.119177 2.436106 3.083359 2.527070 + H ( 8) 2.147350 1.091615 2.021147 3.047755 2.581790 2.411674 + H ( 9) 2.751755 2.044585 1.013445 2.810757 3.001387 3.767496 + H ( 10) 2.714503 2.039970 1.013387 3.300730 2.521066 3.635881 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745797 + H ( 9) 2.456372 2.886062 + H ( 10) 2.953620 2.318409 1.622420 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000054 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17799 function pairs ( 22289 Cartesian) + Smallest overlap matrix eigenvalue = 8.45E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0824985991 3.48E-02 + 2 -134.9337195675 1.34E-02 + 3 -135.0982410664 3.99E-03 + 4 -135.1202406272 2.88E-03 + 5 -135.1500102063 2.85E-04 + 6 -135.1503052288 5.91E-05 + 7 -135.1503203231 8.45E-06 + 8 -135.1503206637 2.93E-06 + 9 -135.1503206967 8.93E-07 + 10 -135.1503207007 1.12E-07 + 11 -135.1503207008 2.81E-08 + 12 -135.1503207008 5.95E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 25.29 s + SCF energy in the final basis set = -135.1503207008 + Total energy in the final basis set = -135.1503207008 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.824 -0.694 -0.570 -0.504 + -0.480 -0.473 -0.423 -0.397 -0.303 + -- Virtual -- + 0.066 0.104 0.111 0.120 0.146 0.163 0.176 0.217 + 0.259 0.289 0.312 0.347 0.367 0.368 0.424 0.448 + 0.469 0.484 0.504 0.510 0.526 0.536 0.547 0.586 + 0.595 0.625 0.638 0.667 0.757 0.783 0.819 0.863 + 0.873 0.943 0.975 1.008 1.028 1.047 1.094 1.102 + 1.126 1.157 1.191 1.194 1.219 1.233 1.247 1.310 + 1.317 1.329 1.347 1.373 1.411 1.423 1.449 1.501 + 1.560 1.588 1.602 1.622 1.690 1.751 1.840 1.867 + 2.224 2.266 2.326 2.341 2.414 2.435 2.482 2.545 + 2.597 2.648 2.680 2.687 2.788 2.814 2.828 2.860 + 2.889 2.910 2.938 2.977 2.994 3.017 3.067 3.073 + 3.102 3.116 3.141 3.211 3.220 3.247 3.273 3.303 + 3.321 3.339 3.369 3.388 3.429 3.436 3.469 3.494 + 3.497 3.532 3.560 3.619 3.645 3.660 3.685 3.724 + 3.756 3.791 3.806 3.824 3.847 3.869 3.910 3.917 + 3.935 3.961 3.995 4.037 4.047 4.064 4.104 4.111 + 4.165 4.183 4.205 4.247 4.259 4.310 4.320 4.352 + 4.382 4.461 4.476 4.685 4.695 4.740 4.773 4.813 + 4.829 4.850 4.885 4.956 4.978 5.023 5.102 5.119 + 5.177 5.233 5.262 5.299 5.353 5.357 5.377 5.438 + 5.513 5.552 5.667 5.738 5.772 5.791 5.831 5.879 + 6.031 6.070 6.152 6.722 12.083 12.823 13.372 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.824 -0.694 -0.570 -0.504 + -0.480 -0.473 -0.423 -0.397 -0.303 + -- Virtual -- + 0.066 0.104 0.111 0.120 0.146 0.163 0.176 0.217 + 0.259 0.289 0.312 0.347 0.367 0.368 0.424 0.448 + 0.469 0.484 0.504 0.510 0.526 0.536 0.547 0.586 + 0.595 0.625 0.638 0.667 0.757 0.783 0.819 0.863 + 0.873 0.943 0.975 1.008 1.028 1.047 1.094 1.102 + 1.126 1.157 1.191 1.194 1.219 1.233 1.247 1.310 + 1.317 1.329 1.347 1.373 1.411 1.423 1.449 1.501 + 1.560 1.588 1.602 1.622 1.690 1.751 1.840 1.867 + 2.224 2.266 2.326 2.341 2.414 2.435 2.482 2.545 + 2.597 2.648 2.680 2.687 2.788 2.814 2.828 2.860 + 2.889 2.910 2.938 2.977 2.994 3.017 3.067 3.073 + 3.102 3.116 3.141 3.211 3.220 3.247 3.273 3.303 + 3.321 3.339 3.369 3.388 3.429 3.436 3.469 3.494 + 3.497 3.532 3.560 3.619 3.645 3.660 3.685 3.724 + 3.756 3.791 3.806 3.824 3.847 3.869 3.910 3.917 + 3.935 3.961 3.995 4.037 4.047 4.064 4.104 4.111 + 4.165 4.183 4.205 4.247 4.259 4.310 4.320 4.352 + 4.382 4.461 4.476 4.685 4.695 4.740 4.773 4.813 + 4.829 4.850 4.885 4.956 4.978 5.023 5.102 5.119 + 5.177 5.233 5.262 5.299 5.353 5.357 5.377 5.438 + 5.513 5.552 5.667 5.738 5.772 5.791 5.831 5.879 + 6.031 6.070 6.152 6.722 12.083 12.823 13.372 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325807 0.000000 + 2 C -0.133705 0.000000 + 3 N -0.421134 0.000000 + 4 H 0.103897 0.000000 + 5 H 0.102925 0.000000 + 6 H 0.097817 0.000000 + 7 H 0.119771 0.000000 + 8 H 0.115351 0.000000 + 9 H 0.168326 0.000000 + 10 H 0.172560 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0733 Y -0.6182 Z 0.3466 + Tot 1.2862 + Quadrupole Moments (Debye-Ang) + XX -24.4315 XY 2.1128 YY -20.2631 + XZ -0.1468 YZ 0.2516 ZZ -19.0173 + Octopole Moments (Debye-Ang^2) + XXX 3.7462 XXY -3.4403 XYY -1.5570 + YYY -0.8963 XXZ -0.8582 XYZ 0.8677 + YYZ 0.4595 XZZ -1.9360 YZZ 0.7020 + ZZZ 2.6722 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.3575 XXXY 22.2188 XXYY -36.2582 + XYYY 15.9139 YYYY -48.9718 XXXZ 18.1678 + XXYZ -1.7805 XYYZ 4.4539 YYYZ 0.3059 + XXZZ -36.4350 XYZZ 5.4565 YYZZ -19.4888 + XZZZ 15.3655 YZZZ 2.7111 ZZZZ -61.9189 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0028091 -0.0046748 0.0049192 0.0018837 0.0022005 -0.0021235 + 2 0.0013661 -0.0129040 0.0084738 0.0014167 0.0026639 -0.0030336 + 3 0.0150058 -0.0109259 0.0040434 -0.0090513 0.0005094 -0.0010124 + 7 8 9 10 + 1 0.0035231 -0.0030389 0.0006013 -0.0004816 + 2 0.0018445 -0.0001201 0.0003417 -0.0000490 + 3 -0.0029297 0.0043818 -0.0009617 0.0009406 + Max gradient component = 1.501E-02 + RMS gradient = 5.243E-03 + Gradient time: CPU 5.99 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1912744510 -0.3662089330 -0.1244728754 + 2 C -0.1459970144 0.2899613046 -0.4523213380 + 3 N -1.1692906452 0.1712701453 0.5839035681 + 4 H 1.1489511399 -1.4431427024 -0.2949284824 + 5 H 1.5427520193 -0.1260824903 0.8796602623 + 6 H 1.9461273792 -0.0263599572 -0.8354569598 + 7 H -0.5127273544 -0.0600742474 -1.4176747330 + 8 H -0.0015680654 1.3673559174 -0.5522461712 + 9 H -1.3782304374 -0.8051665420 0.7570677720 + 10 H -0.8172946195 0.5468450379 1.4568266980 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150320701 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 79.851 80.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.952203 0.045012 0.063674 0.072040 0.075917 0.081424 + 0.083040 0.114328 0.144235 0.160000 0.164818 0.222331 + 0.298835 0.346332 0.346813 0.346983 0.347624 0.349716 + 0.368952 0.454026 0.454310 1.053399 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00007446 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00076602 + Step Taken. Stepsize is 0.089736 + + Maximum Tolerance Cnvgd? + Gradient 0.009944 0.000300 NO + Displacement 0.064723 0.001200 NO + Energy change 0.002230 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079965 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1942458496 -0.3666473567 -0.1284341284 + 2 C -0.1452714894 0.2904936797 -0.4491969455 + 3 N -1.1736654529 0.1710319623 0.5840047177 + 4 H 1.1612792498 -1.4430935900 -0.3045520818 + 5 H 1.5352135850 -0.1374947281 0.8796485790 + 6 H 1.9552326100 -0.0119638437 -0.8286650041 + 7 H -0.5286121424 -0.0653139142 -1.4048601149 + 8 H 0.0125468951 1.3655174224 -0.5650245272 + 9 H -1.3880331233 -0.8036173897 0.7635199937 + 10 H -0.8189391284 0.5494852908 1.4539172521 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8802286987 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.526116 + N ( 3) 2.530548 1.462659 + H ( 4) 1.091257 2.175620 2.974374 + H ( 5) 1.088577 2.184728 2.742375 1.801873 + H ( 6) 1.093263 2.155828 3.437896 1.718484 1.763664 + H ( 7) 2.165249 1.089422 2.104171 2.442271 3.079540 2.550359 + H ( 8) 2.141826 1.092702 2.038177 3.045608 2.581596 2.396036 + H ( 9) 2.766711 2.052369 1.013963 2.837023 3.000429 3.786713 + H ( 10) 2.719568 2.035374 1.012821 3.314189 2.518682 3.636129 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745123 + H ( 9) 2.446542 2.903756 + H ( 10) 2.938516 2.330966 1.622160 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000053 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17799 function pairs ( 22289 Cartesian) + Smallest overlap matrix eigenvalue = 8.53E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0783915016 3.48E-02 + 2 -134.9339305406 1.34E-02 + 3 -135.0987586040 3.99E-03 + 4 -135.1208094050 2.88E-03 + 5 -135.1505316414 2.87E-04 + 6 -135.1508304545 5.89E-05 + 7 -135.1508454800 8.48E-06 + 8 -135.1508458219 2.98E-06 + 9 -135.1508458561 8.89E-07 + 10 -135.1508458600 1.11E-07 + 11 -135.1508458602 2.76E-08 + 12 -135.1508458602 5.69E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 25.07 s + SCF energy in the final basis set = -135.1508458602 + Total energy in the final basis set = -135.1508458602 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.824 -0.694 -0.570 -0.504 + -0.480 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.104 0.111 0.119 0.145 0.164 0.177 0.217 + 0.260 0.290 0.312 0.345 0.366 0.369 0.423 0.449 + 0.469 0.484 0.504 0.510 0.526 0.535 0.546 0.586 + 0.595 0.623 0.637 0.665 0.759 0.783 0.821 0.864 + 0.873 0.940 0.975 1.010 1.026 1.047 1.093 1.101 + 1.126 1.155 1.192 1.196 1.219 1.236 1.247 1.308 + 1.315 1.329 1.344 1.371 1.410 1.423 1.450 1.501 + 1.559 1.588 1.600 1.621 1.689 1.751 1.842 1.869 + 2.222 2.261 2.323 2.344 2.411 2.434 2.483 2.544 + 2.596 2.651 2.677 2.684 2.787 2.815 2.828 2.861 + 2.886 2.912 2.937 2.977 2.995 3.016 3.062 3.073 + 3.101 3.116 3.142 3.207 3.220 3.252 3.275 3.303 + 3.325 3.338 3.361 3.390 3.430 3.432 3.472 3.493 + 3.498 3.530 3.560 3.617 3.643 3.660 3.682 3.720 + 3.755 3.791 3.804 3.824 3.848 3.872 3.909 3.914 + 3.934 3.960 3.996 4.038 4.049 4.064 4.104 4.111 + 4.165 4.178 4.202 4.248 4.259 4.311 4.319 4.353 + 4.379 4.462 4.473 4.683 4.699 4.741 4.774 4.808 + 4.831 4.849 4.890 4.954 4.968 5.025 5.098 5.118 + 5.172 5.230 5.256 5.302 5.347 5.357 5.373 5.435 + 5.513 5.550 5.667 5.747 5.771 5.784 5.827 5.877 + 6.032 6.068 6.146 6.722 12.060 12.801 13.362 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.824 -0.694 -0.570 -0.504 + -0.480 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.104 0.111 0.119 0.145 0.164 0.177 0.217 + 0.260 0.290 0.312 0.345 0.366 0.369 0.423 0.449 + 0.469 0.484 0.504 0.510 0.526 0.535 0.546 0.586 + 0.595 0.623 0.637 0.665 0.759 0.783 0.821 0.864 + 0.873 0.940 0.975 1.010 1.026 1.047 1.093 1.101 + 1.126 1.155 1.192 1.196 1.219 1.236 1.247 1.308 + 1.315 1.329 1.344 1.371 1.410 1.423 1.450 1.501 + 1.559 1.588 1.600 1.621 1.689 1.751 1.842 1.869 + 2.222 2.261 2.323 2.344 2.411 2.434 2.483 2.544 + 2.596 2.651 2.677 2.684 2.787 2.815 2.828 2.861 + 2.886 2.912 2.937 2.977 2.995 3.016 3.062 3.073 + 3.101 3.116 3.142 3.207 3.220 3.252 3.275 3.303 + 3.325 3.338 3.361 3.390 3.430 3.432 3.472 3.493 + 3.498 3.530 3.560 3.617 3.643 3.660 3.682 3.720 + 3.755 3.791 3.804 3.824 3.848 3.872 3.909 3.914 + 3.934 3.960 3.996 4.038 4.049 4.064 4.104 4.111 + 4.165 4.178 4.202 4.248 4.259 4.311 4.319 4.353 + 4.379 4.462 4.473 4.683 4.699 4.741 4.774 4.808 + 4.831 4.849 4.890 4.954 4.968 5.025 5.098 5.118 + 5.172 5.230 5.256 5.302 5.347 5.357 5.373 5.435 + 5.513 5.550 5.667 5.747 5.771 5.784 5.827 5.877 + 6.032 6.068 6.146 6.722 12.060 12.801 13.362 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325405 0.000000 + 2 C -0.132576 0.000000 + 3 N -0.421711 0.000000 + 4 H 0.104203 0.000000 + 5 H 0.102799 0.000000 + 6 H 0.097333 0.000000 + 7 H 0.119297 0.000000 + 8 H 0.114884 0.000000 + 9 H 0.169667 0.000000 + 10 H 0.171508 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0694 Y -0.6209 Z 0.3555 + Tot 1.2866 + Quadrupole Moments (Debye-Ang) + XX -24.3829 XY 2.1520 YY -20.2567 + XZ -0.1680 YZ 0.2110 ZZ -19.0592 + Octopole Moments (Debye-Ang^2) + XXX 3.7092 XXY -3.5026 XYY -1.5150 + YYY -0.9076 XXZ -0.8606 XYZ 0.8579 + YYZ 0.4461 XZZ -1.9627 YZZ 0.6895 + ZZZ 2.7310 + Hexadecapole Moments (Debye-Ang^3) + XXXX -179.1100 XXXY 22.3447 XXYY -36.3518 + XYYY 15.9418 YYYY -48.9711 XXXZ 18.2011 + XXYZ -1.8691 XYYZ 4.4739 YYYZ 0.2629 + XXZZ -36.5419 XYZZ 5.5043 YYZZ -19.4114 + XZZZ 15.5998 YZZZ 2.6446 ZZZZ -62.0306 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0027820 -0.0030668 0.0022333 0.0021641 0.0013392 -0.0006726 + 2 0.0015355 -0.0103022 0.0058065 0.0011741 0.0021467 -0.0024218 + 3 0.0149762 -0.0085622 0.0032386 -0.0082760 -0.0007529 -0.0016751 + 7 8 9 10 + 1 0.0018603 -0.0009487 -0.0002577 0.0001310 + 2 0.0016768 0.0004481 0.0000093 -0.0000729 + 3 -0.0015002 0.0027361 0.0000401 -0.0002245 + Max gradient component = 1.498E-02 + RMS gradient = 4.398E-03 + Gradient time: CPU 6.00 s wall 6.31 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1942458496 -0.3666473567 -0.1284341284 + 2 C -0.1452714894 0.2904936797 -0.4491969455 + 3 N -1.1736654529 0.1710319623 0.5840047177 + 4 H 1.1612792498 -1.4430935900 -0.3045520818 + 5 H 1.5352135850 -0.1374947281 0.8796485790 + 6 H 1.9552326100 -0.0119638437 -0.8286650041 + 7 H -0.5286121424 -0.0653139142 -1.4048601149 + 8 H 0.0125468951 1.3655174224 -0.5650245272 + 9 H -1.3880331233 -0.8036173897 0.7635199937 + 10 H -0.8189391284 0.5494852908 1.4539172521 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150845860 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 80.000 80.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.022732 0.045021 0.072040 0.076065 0.081543 0.082695 + 0.114398 0.140969 0.159414 0.160000 0.187397 0.231808 + 0.299088 0.346350 0.346796 0.347035 0.347633 0.356815 + 0.383521 0.454025 0.458763 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00094932 + Step Taken. Stepsize is 0.198996 + + Maximum Tolerance Cnvgd? + Gradient 0.003517 0.000300 NO + Displacement 0.146288 0.001200 NO + Energy change -0.000525 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.157298 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1958113562 -0.3687465066 -0.1394168285 + 2 C -0.1440353404 0.2956128321 -0.4470852348 + 3 N -1.1715063561 0.1741715444 0.5860458223 + 4 H 1.1711910077 -1.4442107661 -0.3210356776 + 5 H 1.5089405211 -0.1712338325 0.8833277899 + 6 H 1.9717321962 0.0189427022 -0.8062849209 + 7 H -0.5549855869 -0.0788226759 -1.3833650518 + 8 H 0.0256213980 1.3647975640 -0.5964627411 + 9 H -1.3757154714 -0.8018602657 0.7688226704 + 10 H -0.8230568712 0.5597469368 1.4558119127 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8633717180 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.526834 + N ( 3) 2.534808 1.462123 + H ( 4) 1.090970 2.184650 2.988342 + H ( 5) 1.087689 2.172619 2.718911 1.784667 + H ( 6) 1.094107 2.163803 3.441312 1.736995 1.762139 + H ( 7) 2.167199 1.088899 2.079106 2.443873 3.066957 2.593623 + H ( 8) 2.140890 1.092819 2.061318 3.046099 2.597962 2.375436 + H ( 9) 2.761383 2.049369 1.013778 2.843789 2.955003 3.789471 + H ( 10) 2.735449 2.037610 1.013202 3.339170 2.510036 3.635986 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743663 + H ( 9) 2.414186 2.919273 + H ( 10) 2.922424 2.362243 1.622147 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000053 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.57E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0775337871 3.48E-02 + 2 -134.9344715862 1.34E-02 + 3 -135.0993317597 3.99E-03 + 4 -135.1214492593 2.88E-03 + 5 -135.1511123024 2.88E-04 + 6 -135.1514131391 5.86E-05 + 7 -135.1514280498 8.48E-06 + 8 -135.1514283906 3.03E-06 + 9 -135.1514284262 8.81E-07 + 10 -135.1514284301 1.09E-07 + 11 -135.1514284302 2.67E-08 + 12 -135.1514284302 5.30E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 26.40 s + SCF energy in the final basis set = -135.1514284302 + Total energy in the final basis set = -135.1514284302 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.823 -0.694 -0.569 -0.504 + -0.480 -0.473 -0.421 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.177 0.218 + 0.260 0.291 0.312 0.344 0.365 0.372 0.421 0.449 + 0.469 0.485 0.505 0.511 0.526 0.534 0.545 0.586 + 0.596 0.619 0.634 0.664 0.762 0.783 0.826 0.869 + 0.877 0.936 0.977 1.012 1.023 1.045 1.094 1.100 + 1.125 1.152 1.191 1.200 1.223 1.239 1.249 1.303 + 1.312 1.329 1.341 1.369 1.407 1.423 1.454 1.501 + 1.560 1.583 1.598 1.622 1.689 1.748 1.841 1.869 + 2.223 2.253 2.322 2.348 2.406 2.433 2.485 2.543 + 2.598 2.655 2.674 2.680 2.789 2.818 2.833 2.860 + 2.882 2.916 2.940 2.974 2.997 3.013 3.051 3.072 + 3.098 3.121 3.146 3.203 3.222 3.261 3.274 3.309 + 3.329 3.333 3.354 3.397 3.425 3.434 3.474 3.493 + 3.502 3.529 3.555 3.613 3.643 3.658 3.683 3.717 + 3.747 3.788 3.800 3.822 3.851 3.881 3.900 3.917 + 3.934 3.963 4.000 4.041 4.056 4.067 4.103 4.113 + 4.163 4.179 4.193 4.248 4.264 4.314 4.317 4.351 + 4.378 4.460 4.470 4.680 4.705 4.741 4.776 4.807 + 4.843 4.853 4.896 4.937 4.961 5.030 5.099 5.118 + 5.163 5.225 5.254 5.307 5.336 5.356 5.370 5.429 + 5.512 5.548 5.667 5.750 5.768 5.788 5.820 5.875 + 6.038 6.068 6.138 6.723 12.020 12.773 13.372 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.823 -0.694 -0.569 -0.504 + -0.480 -0.473 -0.421 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.177 0.218 + 0.260 0.291 0.312 0.344 0.365 0.372 0.421 0.449 + 0.469 0.485 0.505 0.511 0.526 0.534 0.545 0.586 + 0.596 0.619 0.634 0.664 0.762 0.783 0.826 0.869 + 0.877 0.936 0.977 1.012 1.023 1.045 1.094 1.100 + 1.125 1.152 1.191 1.200 1.223 1.239 1.249 1.303 + 1.312 1.329 1.341 1.369 1.407 1.423 1.454 1.501 + 1.560 1.583 1.598 1.622 1.689 1.748 1.841 1.869 + 2.223 2.253 2.322 2.348 2.406 2.433 2.485 2.543 + 2.598 2.655 2.674 2.680 2.789 2.818 2.833 2.860 + 2.882 2.916 2.940 2.974 2.997 3.013 3.051 3.072 + 3.098 3.121 3.146 3.203 3.222 3.261 3.274 3.309 + 3.329 3.333 3.354 3.397 3.425 3.434 3.474 3.493 + 3.502 3.529 3.555 3.613 3.643 3.658 3.683 3.717 + 3.747 3.788 3.800 3.822 3.851 3.881 3.900 3.917 + 3.934 3.963 4.000 4.041 4.056 4.067 4.103 4.113 + 4.163 4.179 4.193 4.248 4.264 4.314 4.317 4.351 + 4.378 4.460 4.470 4.680 4.705 4.741 4.776 4.807 + 4.843 4.853 4.896 4.937 4.961 5.030 5.099 5.118 + 5.163 5.225 5.254 5.307 5.336 5.356 5.370 5.429 + 5.512 5.548 5.667 5.750 5.768 5.788 5.820 5.875 + 6.038 6.068 6.138 6.723 12.020 12.773 13.372 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324614 0.000000 + 2 C -0.130305 0.000000 + 3 N -0.422222 0.000000 + 4 H 0.105417 0.000000 + 5 H 0.100911 0.000000 + 6 H 0.096713 0.000000 + 7 H 0.118007 0.000000 + 8 H 0.114416 0.000000 + 9 H 0.170913 0.000000 + 10 H 0.170764 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0654 Y -0.6143 Z 0.3724 + Tot 1.2850 + Quadrupole Moments (Debye-Ang) + XX -24.3761 XY 2.1614 YY -20.1974 + XZ -0.1904 YZ 0.1391 ZZ -19.1258 + Octopole Moments (Debye-Ang^2) + XXX 3.6802 XXY -3.4563 XYY -1.4868 + YYY -0.9907 XXZ -0.9079 XYZ 0.7413 + YYZ 0.4655 XZZ -2.0595 YZZ 0.6939 + ZZZ 2.9719 + Hexadecapole Moments (Debye-Ang^3) + XXXX -179.0362 XXXY 22.4622 XXYY -36.3156 + XYYY 16.0139 YYYY -49.0862 XXXZ 18.2685 + XXYZ -1.9746 XYYZ 4.5126 YYYZ 0.1714 + XXZZ -36.6326 XYZZ 5.5518 YYZZ -19.3250 + XZZZ 15.8287 YZZZ 2.5960 ZZZZ -62.3795 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0028247 -0.0009634 0.0001303 0.0021947 0.0000750 0.0006334 + 2 0.0003955 -0.0055473 0.0026067 0.0006407 0.0008995 -0.0005058 + 3 0.0105870 -0.0040301 0.0011249 -0.0053526 -0.0014441 -0.0016423 + 7 8 9 10 + 1 -0.0003019 0.0009737 -0.0002401 0.0003232 + 2 0.0009249 0.0004744 0.0000255 0.0000858 + 3 0.0004415 0.0003240 0.0002318 -0.0002400 + Max gradient component = 1.059E-02 + RMS gradient = 2.702E-03 + Gradient time: CPU 5.98 s wall 6.51 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1958113562 -0.3687465066 -0.1394168285 + 2 C -0.1440353404 0.2956128321 -0.4470852348 + 3 N -1.1715063561 0.1741715444 0.5860458223 + 4 H 1.1711910077 -1.4442107661 -0.3210356776 + 5 H 1.5089405211 -0.1712338325 0.8833277899 + 6 H 1.9717321962 0.0189427022 -0.8062849209 + 7 H -0.5549855869 -0.0788226759 -1.3833650518 + 8 H 0.0256213980 1.3647975640 -0.5964627411 + 9 H -1.3757154714 -0.8018602657 0.7688226704 + 10 H -0.8230568712 0.5597469368 1.4558119127 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151428430 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 80.000 80.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016079 0.045019 0.072046 0.075892 0.081557 0.083077 + 0.114420 0.146892 0.159969 0.160000 0.162486 0.189357 + 0.237383 0.299072 0.346407 0.346796 0.347040 0.347639 + 0.361493 0.389329 0.454034 0.458979 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00017726 + Step Taken. Stepsize is 0.090222 + + Maximum Tolerance Cnvgd? + Gradient 0.001768 0.000300 NO + Displacement 0.063234 0.001200 NO + Energy change -0.000583 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.080504 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1959284621 -0.3681404941 -0.1450696793 + 2 C -0.1441045066 0.2992845458 -0.4489420341 + 3 N -1.1668564258 0.1750337381 0.5880097606 + 4 H 1.1655119048 -1.4425314388 -0.3299876342 + 5 H 1.4948052198 -0.1903725650 0.8871053000 + 6 H 1.9813267622 0.0307452133 -0.7910314194 + 7 H -0.5591890348 -0.0865943802 -1.3796240583 + 8 H 0.0202223327 1.3667451801 -0.6106460924 + 9 H -1.3623778681 -0.8020978781 0.7741927463 + 10 H -0.8212699931 0.5663256117 1.4563508513 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8791983757 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.527574 + N ( 3) 2.532824 1.461755 + H ( 4) 1.090613 2.182468 2.983149 + H ( 5) 1.089180 2.170440 2.703224 1.776978 + H ( 6) 1.092349 2.169469 3.440005 1.746041 1.761175 + H ( 7) 2.164216 1.089664 2.075883 2.432056 3.060674 2.610446 + H ( 8) 2.146829 1.092073 2.065456 3.046718 2.615773 2.379783 + H ( 9) 2.752870 2.047753 1.013745 2.831889 2.924116 3.784695 + H ( 10) 2.739866 2.039609 1.013191 3.342726 2.502166 3.632096 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743342 + H ( 9) 2.407485 2.921171 + H ( 10) 2.921942 2.370919 1.621950 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000053 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.56E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0773187546 3.48E-02 + 2 -134.9346474908 1.34E-02 + 3 -135.0994679261 3.99E-03 + 4 -135.1215791859 2.88E-03 + 5 -135.1512279786 2.88E-04 + 6 -135.1515288135 5.86E-05 + 7 -135.1515436788 8.46E-06 + 8 -135.1515440188 3.04E-06 + 9 -135.1515440546 8.79E-07 + 10 -135.1515440586 1.08E-07 + 11 -135.1515440586 2.65E-08 + 12 -135.1515440586 5.33E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 25.02 s + SCF energy in the final basis set = -135.1515440586 + Total energy in the final basis set = -135.1515440586 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.480 -0.473 -0.421 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.260 0.292 0.312 0.344 0.366 0.372 0.420 0.449 + 0.468 0.485 0.505 0.512 0.526 0.534 0.545 0.586 + 0.597 0.617 0.632 0.664 0.763 0.784 0.828 0.871 + 0.879 0.933 0.978 1.012 1.021 1.044 1.095 1.100 + 1.124 1.151 1.190 1.203 1.226 1.240 1.250 1.299 + 1.311 1.328 1.341 1.369 1.407 1.422 1.456 1.499 + 1.561 1.578 1.598 1.623 1.688 1.748 1.840 1.869 + 2.223 2.251 2.322 2.348 2.404 2.434 2.486 2.543 + 2.599 2.654 2.674 2.679 2.790 2.819 2.837 2.860 + 2.880 2.917 2.942 2.974 2.999 3.012 3.047 3.072 + 3.097 3.122 3.146 3.201 3.223 3.263 3.272 3.311 + 3.331 3.332 3.353 3.399 3.424 3.435 3.473 3.494 + 3.502 3.530 3.552 3.612 3.643 3.657 3.683 3.718 + 3.742 3.786 3.800 3.821 3.853 3.885 3.898 3.920 + 3.934 3.964 4.002 4.040 4.060 4.069 4.103 4.113 + 4.162 4.178 4.192 4.248 4.266 4.315 4.317 4.351 + 4.380 4.457 4.470 4.678 4.705 4.740 4.775 4.810 + 4.847 4.860 4.896 4.929 4.958 5.030 5.101 5.118 + 5.160 5.219 5.259 5.307 5.333 5.356 5.370 5.426 + 5.511 5.548 5.667 5.749 5.766 5.792 5.818 5.874 + 6.038 6.069 6.135 6.725 12.002 12.763 13.382 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.480 -0.473 -0.421 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.260 0.292 0.312 0.344 0.366 0.372 0.420 0.449 + 0.468 0.485 0.505 0.512 0.526 0.534 0.545 0.586 + 0.597 0.617 0.632 0.664 0.763 0.784 0.828 0.871 + 0.879 0.933 0.978 1.012 1.021 1.044 1.095 1.100 + 1.124 1.151 1.190 1.203 1.226 1.240 1.250 1.299 + 1.311 1.328 1.341 1.369 1.407 1.422 1.456 1.499 + 1.561 1.578 1.598 1.623 1.688 1.748 1.840 1.869 + 2.223 2.251 2.322 2.348 2.404 2.434 2.486 2.543 + 2.599 2.654 2.674 2.679 2.790 2.819 2.837 2.860 + 2.880 2.917 2.942 2.974 2.999 3.012 3.047 3.072 + 3.097 3.122 3.146 3.201 3.223 3.263 3.272 3.311 + 3.331 3.332 3.353 3.399 3.424 3.435 3.473 3.494 + 3.502 3.530 3.552 3.612 3.643 3.657 3.683 3.718 + 3.742 3.786 3.800 3.821 3.853 3.885 3.898 3.920 + 3.934 3.964 4.002 4.040 4.060 4.069 4.103 4.113 + 4.162 4.178 4.192 4.248 4.266 4.315 4.317 4.351 + 4.380 4.457 4.470 4.678 4.705 4.740 4.775 4.810 + 4.847 4.860 4.896 4.929 4.958 5.030 5.101 5.118 + 5.160 5.219 5.259 5.307 5.333 5.356 5.370 5.426 + 5.511 5.548 5.667 5.749 5.766 5.792 5.818 5.874 + 6.038 6.069 6.135 6.725 12.002 12.763 13.382 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324637 0.000000 + 2 C -0.129299 0.000000 + 3 N -0.422446 0.000000 + 4 H 0.105953 0.000000 + 5 H 0.099392 0.000000 + 6 H 0.097257 0.000000 + 7 H 0.117118 0.000000 + 8 H 0.114639 0.000000 + 9 H 0.171106 0.000000 + 10 H 0.170915 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0660 Y -0.6055 Z 0.3767 + Tot 1.2826 + Quadrupole Moments (Debye-Ang) + XX -24.3983 XY 2.1461 YY -20.1586 + XZ -0.1939 YZ 0.1114 ZZ -19.1447 + Octopole Moments (Debye-Ang^2) + XXX 3.6994 XXY -3.3811 XYY -1.5235 + YYY -1.0254 XXZ -0.9268 XYZ 0.6857 + YYZ 0.4945 XZZ -2.1080 YZZ 0.6804 + ZZZ 3.0972 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.3776 XXXY 22.4478 XXYY -36.2452 + XYYY 16.0148 YYYY -49.1239 XXXZ 18.2647 + XXYZ -2.0127 XYYZ 4.5244 YYYZ 0.1543 + XXZZ -36.6675 XYZZ 5.5559 YYZZ -19.3081 + XZZZ 15.8637 YZZZ 2.6116 ZZZZ -62.6741 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0019648 -0.0006209 0.0003025 0.0015636 -0.0000000 0.0003975 + 2 -0.0000851 -0.0034914 0.0021191 0.0005565 0.0003457 0.0000278 + 3 0.0065659 -0.0026067 0.0009632 -0.0038905 -0.0006499 -0.0006100 + 7 8 9 10 + 1 -0.0004199 0.0007710 -0.0001618 0.0001328 + 2 0.0003337 0.0001723 -0.0000178 0.0000392 + 3 0.0003629 -0.0002352 0.0002126 -0.0001123 + Max gradient component = 6.566E-03 + RMS gradient = 1.751E-03 + Gradient time: CPU 6.00 s wall 6.27 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1959284621 -0.3681404941 -0.1450696793 + 2 C -0.1441045066 0.2992845458 -0.4489420341 + 3 N -1.1668564258 0.1750337381 0.5880097606 + 4 H 1.1655119048 -1.4425314388 -0.3299876342 + 5 H 1.4948052198 -0.1903725650 0.8871053000 + 6 H 1.9813267622 0.0307452133 -0.7910314194 + 7 H -0.5591890348 -0.0865943802 -1.3796240583 + 8 H 0.0202223327 1.3667451801 -0.6106460924 + 9 H -1.3623778681 -0.8020978781 0.7741927463 + 10 H -0.8212699931 0.5663256117 1.4563508513 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151544059 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 80.000 80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014349 0.045016 0.072041 0.075023 0.081462 0.082640 + 0.114487 0.138465 0.158204 0.159988 0.160000 0.160256 + 0.183841 0.226735 0.298942 0.346331 0.346820 0.346896 + 0.347642 0.352811 0.376763 0.454030 0.457845 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004159 + Step Taken. Stepsize is 0.035355 + + Maximum Tolerance Cnvgd? + Gradient 0.001216 0.000300 NO + Displacement 0.021058 0.001200 NO + Energy change -0.000116 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.041588 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1958887665 -0.3670480728 -0.1470975330 + 2 C -0.1444735460 0.3011157951 -0.4506224974 + 3 N -1.1636843129 0.1751226292 0.5888607437 + 4 H 1.1590288573 -1.4408807942 -0.3336096608 + 5 H 1.4883068597 -0.1990599355 0.8895499116 + 6 H 1.9861846330 0.0335758817 -0.7838100913 + 7 H -0.5577793851 -0.0902295837 -1.3803667291 + 8 H 0.0127650088 1.3686651155 -0.6151065915 + 9 H -1.3536935893 -0.8026385313 0.7767182077 + 10 H -0.8185464389 0.5697750289 1.4558419806 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9013206045 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528117 + N ( 3) 2.530448 1.461229 + H ( 4) 1.090533 2.178844 2.976141 + H ( 5) 1.090122 2.170762 2.695085 1.773883 + H ( 6) 1.091087 2.173084 3.438886 1.749540 1.761288 + H ( 7) 2.161697 1.090136 2.077352 2.422270 3.057913 2.615905 + H ( 8) 2.152095 1.091531 2.063520 3.047410 2.626590 2.388579 + H ( 9) 2.746551 2.046180 1.013613 2.820276 2.907577 3.780118 + H ( 10) 2.739526 2.039892 1.013177 3.340012 2.496671 3.629059 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743421 + H ( 9) 2.407077 2.918723 + H ( 10) 2.923642 2.370260 1.622070 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000053 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.54E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0778396044 3.48E-02 + 2 -134.9347585106 1.34E-02 + 3 -135.0995206352 3.99E-03 + 4 -135.1216143691 2.88E-03 + 5 -135.1512517217 2.87E-04 + 6 -135.1515518670 5.85E-05 + 7 -135.1515667070 8.45E-06 + 8 -135.1515670460 3.04E-06 + 9 -135.1515670817 8.79E-07 + 10 -135.1515670856 1.08E-07 + 11 -135.1515670857 2.64E-08 + 12 -135.1515670856 5.34E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.99 s wall 26.27 s + SCF energy in the final basis set = -135.1515670856 + Total energy in the final basis set = -135.1515670856 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.312 0.345 0.366 0.372 0.419 0.449 + 0.468 0.485 0.505 0.512 0.525 0.534 0.546 0.586 + 0.597 0.616 0.630 0.665 0.763 0.784 0.828 0.873 + 0.881 0.932 0.979 1.012 1.021 1.044 1.095 1.099 + 1.123 1.151 1.190 1.204 1.228 1.240 1.250 1.297 + 1.311 1.327 1.341 1.369 1.407 1.422 1.456 1.498 + 1.563 1.576 1.598 1.624 1.688 1.748 1.840 1.868 + 2.223 2.251 2.322 2.347 2.404 2.436 2.487 2.543 + 2.600 2.654 2.674 2.679 2.791 2.820 2.838 2.860 + 2.880 2.917 2.943 2.974 2.999 3.012 3.046 3.072 + 3.096 3.123 3.146 3.202 3.223 3.264 3.271 3.311 + 3.331 3.333 3.354 3.399 3.425 3.435 3.472 3.494 + 3.502 3.532 3.551 3.612 3.644 3.657 3.682 3.720 + 3.741 3.785 3.800 3.820 3.853 3.885 3.898 3.922 + 3.935 3.965 4.002 4.040 4.062 4.070 4.102 4.113 + 4.163 4.175 4.193 4.248 4.266 4.313 4.319 4.352 + 4.382 4.457 4.471 4.678 4.705 4.740 4.774 4.812 + 4.848 4.864 4.895 4.927 4.958 5.031 5.103 5.118 + 5.159 5.217 5.261 5.305 5.332 5.356 5.370 5.425 + 5.510 5.548 5.668 5.750 5.765 5.794 5.818 5.874 + 6.038 6.070 6.135 6.725 11.998 12.763 13.389 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.312 0.345 0.366 0.372 0.419 0.449 + 0.468 0.485 0.505 0.512 0.525 0.534 0.546 0.586 + 0.597 0.616 0.630 0.665 0.763 0.784 0.828 0.873 + 0.881 0.932 0.979 1.012 1.021 1.044 1.095 1.099 + 1.123 1.151 1.190 1.204 1.228 1.240 1.250 1.297 + 1.311 1.327 1.341 1.369 1.407 1.422 1.456 1.498 + 1.563 1.576 1.598 1.624 1.688 1.748 1.840 1.868 + 2.223 2.251 2.322 2.347 2.404 2.436 2.487 2.543 + 2.600 2.654 2.674 2.679 2.791 2.820 2.838 2.860 + 2.880 2.917 2.943 2.974 2.999 3.012 3.046 3.072 + 3.096 3.123 3.146 3.202 3.223 3.264 3.271 3.311 + 3.331 3.333 3.354 3.399 3.425 3.435 3.472 3.494 + 3.502 3.532 3.551 3.612 3.644 3.657 3.682 3.720 + 3.741 3.785 3.800 3.820 3.853 3.885 3.898 3.922 + 3.935 3.965 4.002 4.040 4.062 4.070 4.102 4.113 + 4.163 4.175 4.193 4.248 4.266 4.313 4.319 4.352 + 4.382 4.457 4.471 4.678 4.705 4.740 4.774 4.812 + 4.848 4.864 4.895 4.927 4.958 5.031 5.103 5.118 + 5.159 5.217 5.261 5.305 5.332 5.356 5.370 5.425 + 5.510 5.548 5.668 5.750 5.765 5.794 5.818 5.874 + 6.038 6.070 6.135 6.725 11.998 12.763 13.389 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324833 0.000000 + 2 C -0.129060 0.000000 + 3 N -0.422380 0.000000 + 4 H 0.106012 0.000000 + 5 H 0.098730 0.000000 + 6 H 0.097805 0.000000 + 7 H 0.116705 0.000000 + 8 H 0.114859 0.000000 + 9 H 0.170996 0.000000 + 10 H 0.171165 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0677 Y -0.6001 Z 0.3770 + Tot 1.2815 + Quadrupole Moments (Debye-Ang) + XX -24.4181 XY 2.1300 YY -20.1399 + XZ -0.1899 YZ 0.1053 ZZ -19.1493 + Octopole Moments (Debye-Ang^2) + XXX 3.7239 XXY -3.3325 XYY -1.5622 + YYY -1.0353 XXZ -0.9424 XYZ 0.6635 + YYZ 0.5150 XZZ -2.1207 YZZ 0.6668 + ZZZ 3.1445 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.8843 XXXY 22.4074 XXYY -36.2031 + XYYY 16.0046 YYYY -49.1323 XXXZ 18.2304 + XXYZ -2.0192 XYYZ 4.5256 YYYZ 0.1602 + XXZZ -36.6728 XYZZ 5.5482 YYZZ -19.3069 + XZZZ 15.8424 YZZZ 2.6338 ZZZZ -62.8157 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0011733 -0.0008656 0.0007869 0.0010628 0.0000396 0.0000877 + 2 -0.0000522 -0.0029954 0.0022854 0.0005307 0.0000493 0.0000564 + 3 0.0046462 -0.0022553 0.0010821 -0.0033276 -0.0000874 0.0000182 + 7 8 9 10 + 1 -0.0001316 0.0001800 -0.0000414 0.0000549 + 2 0.0000333 -0.0000044 0.0000468 0.0000502 + 3 0.0000646 -0.0001471 0.0000377 -0.0000314 + Max gradient component = 4.646E-03 + RMS gradient = 1.383E-03 + Gradient time: CPU 5.96 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1958887665 -0.3670480728 -0.1470975330 + 2 C -0.1444735460 0.3011157951 -0.4506224974 + 3 N -1.1636843129 0.1751226292 0.5888607437 + 4 H 1.1590288573 -1.4408807942 -0.3336096608 + 5 H 1.4883068597 -0.1990599355 0.8895499116 + 6 H 1.9861846330 0.0335758817 -0.7838100913 + 7 H -0.5577793851 -0.0902295837 -1.3803667291 + 8 H 0.0127650088 1.3686651155 -0.6151065915 + 9 H -1.3536935893 -0.8026385313 0.7767182077 + 10 H -0.8185464389 0.5697750289 1.4558419806 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151567086 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 80.000 80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015785 0.045023 0.071979 0.072840 0.078790 0.081696 + 0.114464 0.127945 0.156487 0.159990 0.160061 0.160310 + 0.181906 0.221818 0.298952 0.345808 0.346503 0.346900 + 0.347639 0.351239 0.375829 0.454025 0.457378 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000181 + Step Taken. Stepsize is 0.004577 + + Maximum Tolerance Cnvgd? + Gradient 0.000235 0.000300 YES + Displacement 0.002198 0.001200 NO + Energy change -0.000023 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006035 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1959031861 -0.3666061972 -0.1469500693 + 2 C -0.1445209207 0.3012851137 -0.4510349015 + 3 N -1.1632304939 0.1749381208 0.5888966392 + 4 H 1.1575564872 -1.4404231022 -0.3335799257 + 5 H 1.4879386285 -0.1993966959 0.8900109393 + 6 H 1.9864918965 0.0328041279 -0.7837865437 + 7 H -0.5566858790 -0.0903971997 -1.3811659993 + 8 H 0.0112565836 1.3691136214 -0.6147643375 + 9 H -1.3526120407 -0.8028758477 0.7770066187 + 10 H -0.8181005944 0.5699555918 1.4557253204 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9049538586 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528163 + N ( 3) 2.529872 1.461229 + H ( 4) 1.090589 2.177785 2.974291 + H ( 5) 1.090198 2.171177 2.694345 1.773830 + H ( 6) 1.090926 2.173481 3.438781 1.749348 1.761837 + H ( 7) 2.161284 1.090155 2.078328 2.420461 3.057878 2.615300 + H ( 8) 2.152896 1.091481 2.062589 3.047387 2.627768 2.390784 + H ( 9) 2.745716 2.046153 1.013593 2.817945 2.906146 3.779425 + H ( 10) 2.738965 2.040007 1.013186 3.338631 2.495947 3.629006 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743589 + H ( 9) 2.408077 2.917996 + H ( 10) 2.924441 2.369265 1.622044 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000054 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.53E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0778607921 3.48E-02 + 2 -134.9347715166 1.34E-02 + 3 -135.0995261716 3.99E-03 + 4 -135.1216136644 2.88E-03 + 5 -135.1512528217 2.87E-04 + 6 -135.1515529411 5.85E-05 + 7 -135.1515677800 8.45E-06 + 8 -135.1515681190 3.04E-06 + 9 -135.1515681546 8.80E-07 + 10 -135.1515681585 1.08E-07 + 11 -135.1515681586 2.63E-08 + 12 -135.1515681585 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.95 s wall 26.46 s + SCF energy in the final basis set = -135.1515681585 + Total energy in the final basis set = -135.1515681585 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.311 0.345 0.366 0.372 0.419 0.449 + 0.468 0.485 0.505 0.512 0.525 0.534 0.546 0.586 + 0.597 0.616 0.630 0.665 0.763 0.784 0.828 0.873 + 0.881 0.932 0.979 1.012 1.021 1.044 1.095 1.100 + 1.123 1.151 1.190 1.204 1.228 1.240 1.250 1.297 + 1.311 1.327 1.342 1.369 1.407 1.422 1.456 1.498 + 1.563 1.576 1.598 1.624 1.688 1.748 1.840 1.868 + 2.223 2.251 2.322 2.347 2.404 2.436 2.487 2.543 + 2.600 2.654 2.675 2.679 2.791 2.820 2.838 2.860 + 2.881 2.917 2.943 2.974 2.999 3.012 3.047 3.072 + 3.096 3.123 3.146 3.202 3.223 3.264 3.271 3.311 + 3.331 3.333 3.355 3.399 3.425 3.435 3.472 3.494 + 3.501 3.532 3.550 3.612 3.644 3.657 3.682 3.721 + 3.741 3.784 3.801 3.820 3.853 3.885 3.898 3.922 + 3.936 3.965 4.002 4.040 4.062 4.069 4.102 4.113 + 4.163 4.175 4.193 4.248 4.266 4.313 4.319 4.352 + 4.382 4.457 4.471 4.678 4.705 4.741 4.774 4.812 + 4.848 4.863 4.894 4.927 4.958 5.031 5.103 5.118 + 5.159 5.217 5.261 5.305 5.332 5.356 5.370 5.426 + 5.510 5.548 5.668 5.750 5.765 5.794 5.818 5.874 + 6.038 6.070 6.135 6.725 12.000 12.763 13.390 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.311 0.345 0.366 0.372 0.419 0.449 + 0.468 0.485 0.505 0.512 0.525 0.534 0.546 0.586 + 0.597 0.616 0.630 0.665 0.763 0.784 0.828 0.873 + 0.881 0.932 0.979 1.012 1.021 1.044 1.095 1.100 + 1.123 1.151 1.190 1.204 1.228 1.240 1.250 1.297 + 1.311 1.327 1.342 1.369 1.407 1.422 1.456 1.498 + 1.563 1.576 1.598 1.624 1.688 1.748 1.840 1.868 + 2.223 2.251 2.322 2.347 2.404 2.436 2.487 2.543 + 2.600 2.654 2.675 2.679 2.791 2.820 2.838 2.860 + 2.881 2.917 2.943 2.974 2.999 3.012 3.047 3.072 + 3.096 3.123 3.146 3.202 3.223 3.264 3.271 3.311 + 3.331 3.333 3.355 3.399 3.425 3.435 3.472 3.494 + 3.501 3.532 3.550 3.612 3.644 3.657 3.682 3.721 + 3.741 3.784 3.801 3.820 3.853 3.885 3.898 3.922 + 3.936 3.965 4.002 4.040 4.062 4.069 4.102 4.113 + 4.163 4.175 4.193 4.248 4.266 4.313 4.319 4.352 + 4.382 4.457 4.471 4.678 4.705 4.741 4.774 4.812 + 4.848 4.863 4.894 4.927 4.958 5.031 5.103 5.118 + 5.159 5.217 5.261 5.305 5.332 5.356 5.370 5.426 + 5.510 5.548 5.668 5.750 5.765 5.794 5.818 5.874 + 6.038 6.070 6.135 6.725 12.000 12.763 13.390 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324842 0.000000 + 2 C -0.129088 0.000000 + 3 N -0.422396 0.000000 + 4 H 0.105917 0.000000 + 5 H 0.098744 0.000000 + 6 H 0.097884 0.000000 + 7 H 0.116719 0.000000 + 8 H 0.114890 0.000000 + 9 H 0.170941 0.000000 + 10 H 0.171231 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0679 Y -0.5995 Z 0.3765 + Tot 1.2813 + Quadrupole Moments (Debye-Ang) + XX -24.4223 XY 2.1264 YY -20.1396 + XZ -0.1893 YZ 0.1066 ZZ -19.1462 + Octopole Moments (Debye-Ang^2) + XXX 3.7255 XXY -3.3274 XYY -1.5715 + YYY -1.0344 XXZ -0.9446 XYZ 0.6631 + YYZ 0.5184 XZZ -2.1189 YZZ 0.6628 + ZZZ 3.1445 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.8169 XXXY 22.3866 XXYY -36.1984 + XYYY 15.9979 YYYY -49.1283 XXXZ 18.2180 + XXYZ -2.0154 XYYZ 4.5246 YYYZ 0.1668 + XXZZ -36.6654 XYZZ 5.5429 YYZZ -19.3092 + XZZZ 15.8301 YZZZ 2.6426 ZZZZ -62.8257 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010163 -0.0009706 0.0009118 0.0009835 0.0000363 0.0000146 + 2 0.0001051 -0.0031120 0.0023887 0.0005247 -0.0000002 -0.0000219 + 3 0.0046323 -0.0024396 0.0011650 -0.0033495 -0.0000036 0.0000305 + 7 8 9 10 + 1 -0.0000182 0.0000514 -0.0000279 0.0000355 + 2 0.0000145 -0.0000092 0.0000648 0.0000455 + 3 -0.0000089 -0.0000537 0.0000192 0.0000083 + Max gradient component = 4.632E-03 + RMS gradient = 1.408E-03 + Gradient time: CPU 6.00 s wall 6.26 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1959031861 -0.3666061972 -0.1469500693 + 2 C -0.1445209207 0.3012851137 -0.4510349015 + 3 N -1.1632304939 0.1749381208 0.5888966392 + 4 H 1.1575564872 -1.4404231022 -0.3335799257 + 5 H 1.4879386285 -0.1993966959 0.8900109393 + 6 H 1.9864918965 0.0328041279 -0.7837865437 + 7 H -0.5566858790 -0.0903971997 -1.3811659993 + 8 H 0.0112565836 1.3691136214 -0.6147643375 + 9 H -1.3526120407 -0.8028758477 0.7770066187 + 10 H -0.8181005944 0.5699555918 1.4557253204 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151568158 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 80.000 80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015373 0.044695 0.058422 0.072055 0.075766 0.081672 + 0.114386 0.135196 0.157682 0.159979 0.160001 0.160843 + 0.183615 0.223014 0.298955 0.344982 0.346420 0.346897 + 0.347614 0.355083 0.376652 0.454016 0.457775 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001970 + + Maximum Tolerance Cnvgd? + Gradient 0.000063 0.000300 YES + Displacement 0.001051 0.001200 YES + Energy change -0.000001 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528163 + N ( 3) 2.529872 1.461229 + H ( 4) 1.090589 2.177785 2.974291 + H ( 5) 1.090198 2.171177 2.694345 1.773830 + H ( 6) 1.090926 2.173481 3.438781 1.749348 1.761837 + H ( 7) 2.161284 1.090155 2.078328 2.420461 3.057878 2.615300 + H ( 8) 2.152896 1.091481 2.062589 3.047387 2.627768 2.390784 + H ( 9) 2.745716 2.046153 1.013593 2.817945 2.906146 3.779425 + H ( 10) 2.738965 2.040007 1.013186 3.338631 2.495947 3.629006 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743589 + H ( 9) 2.408077 2.917996 + H ( 10) 2.924441 2.369265 1.622044 + + Final energy is -135.151568158484 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1959031861 -0.3666061972 -0.1469500693 + 2 C -0.1445209207 0.3012851137 -0.4510349015 + 3 N -1.1632304939 0.1749381208 0.5888966392 + 4 H 1.1575564872 -1.4404231022 -0.3335799257 + 5 H 1.4879386285 -0.1993966959 0.8900109393 + 6 H 1.9864918965 0.0328041279 -0.7837865437 + 7 H -0.5566858790 -0.0903971997 -1.3811659993 + 8 H 0.0112565836 1.3691136214 -0.6147643375 + 9 H -1.3526120407 -0.8028758477 0.7770066187 + 10 H -0.8181005944 0.5699555918 1.4557253204 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090155 +H 1 1.091481 2 106.109691 +N 1 1.461229 2 108.213981 3 -114.440122 0 +H 4 1.013186 1 109.736085 2 177.548108 0 +H 4 1.013593 1 110.227697 2 -65.686836 0 +C 1 1.528163 2 110.143899 3 118.313858 0 +H 7 1.090198 1 110.928420 2 164.479228 0 +H 7 1.090589 1 111.434639 2 43.020303 0 +H 7 1.090926 1 111.068827 2 -75.703750 0 +$end + +PES scan, value: 80.0000 energy: -135.1515681585 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528163 + N ( 3) 2.529872 1.461229 + H ( 4) 1.090589 2.177785 2.974291 + H ( 5) 1.090198 2.171177 2.694345 1.773830 + H ( 6) 1.090926 2.173481 3.438781 1.749348 1.761837 + H ( 7) 2.161284 1.090155 2.078328 2.420461 3.057878 2.615300 + H ( 8) 2.152896 1.091481 2.062589 3.047387 2.627768 2.390784 + H ( 9) 2.745716 2.046153 1.013593 2.817945 2.906146 3.779425 + H ( 10) 2.738965 2.040007 1.013186 3.338631 2.495947 3.629006 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743589 + H ( 9) 2.408077 2.917996 + H ( 10) 2.924441 2.369265 1.622044 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000054 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0778607975 3.48E-02 + 2 -134.9347715220 1.34E-02 + 3 -135.0995261769 3.99E-03 + 4 -135.1216136697 2.88E-03 + 5 -135.1512528270 2.87E-04 + 6 -135.1515529465 5.85E-05 + 7 -135.1515677854 8.45E-06 + 8 -135.1515681243 3.04E-06 + 9 -135.1515681599 8.80E-07 + 10 -135.1515681638 1.08E-07 + 11 -135.1515681639 2.63E-08 + 12 -135.1515681638 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.91 s wall 24.59 s + SCF energy in the final basis set = -135.1515681638 + Total energy in the final basis set = -135.1515681638 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.311 0.345 0.366 0.372 0.419 0.449 + 0.468 0.485 0.505 0.512 0.525 0.534 0.546 0.586 + 0.597 0.616 0.630 0.665 0.763 0.784 0.828 0.873 + 0.881 0.932 0.979 1.012 1.021 1.044 1.095 1.100 + 1.123 1.151 1.190 1.204 1.228 1.240 1.250 1.297 + 1.311 1.327 1.342 1.369 1.407 1.422 1.456 1.498 + 1.563 1.576 1.598 1.624 1.688 1.748 1.840 1.868 + 2.223 2.251 2.322 2.347 2.404 2.436 2.487 2.543 + 2.600 2.654 2.675 2.679 2.791 2.820 2.838 2.860 + 2.881 2.917 2.943 2.974 2.999 3.012 3.047 3.072 + 3.096 3.123 3.146 3.202 3.223 3.264 3.271 3.311 + 3.331 3.333 3.355 3.399 3.425 3.435 3.472 3.494 + 3.501 3.532 3.550 3.612 3.644 3.657 3.682 3.721 + 3.741 3.784 3.801 3.820 3.853 3.885 3.898 3.922 + 3.936 3.965 4.002 4.040 4.062 4.069 4.102 4.113 + 4.163 4.175 4.193 4.248 4.266 4.313 4.319 4.352 + 4.382 4.457 4.471 4.678 4.705 4.741 4.774 4.812 + 4.848 4.863 4.894 4.927 4.958 5.031 5.103 5.118 + 5.159 5.217 5.261 5.305 5.332 5.356 5.370 5.426 + 5.510 5.548 5.668 5.750 5.765 5.794 5.818 5.874 + 6.038 6.070 6.135 6.725 12.000 12.763 13.390 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.311 0.345 0.366 0.372 0.419 0.449 + 0.468 0.485 0.505 0.512 0.525 0.534 0.546 0.586 + 0.597 0.616 0.630 0.665 0.763 0.784 0.828 0.873 + 0.881 0.932 0.979 1.012 1.021 1.044 1.095 1.100 + 1.123 1.151 1.190 1.204 1.228 1.240 1.250 1.297 + 1.311 1.327 1.342 1.369 1.407 1.422 1.456 1.498 + 1.563 1.576 1.598 1.624 1.688 1.748 1.840 1.868 + 2.223 2.251 2.322 2.347 2.404 2.436 2.487 2.543 + 2.600 2.654 2.675 2.679 2.791 2.820 2.838 2.860 + 2.881 2.917 2.943 2.974 2.999 3.012 3.047 3.072 + 3.096 3.123 3.146 3.202 3.223 3.264 3.271 3.311 + 3.331 3.333 3.355 3.399 3.425 3.435 3.472 3.494 + 3.501 3.532 3.550 3.612 3.644 3.657 3.682 3.721 + 3.741 3.784 3.801 3.820 3.853 3.885 3.898 3.922 + 3.936 3.965 4.002 4.040 4.062 4.069 4.102 4.113 + 4.163 4.175 4.193 4.248 4.266 4.313 4.319 4.352 + 4.382 4.457 4.471 4.678 4.705 4.741 4.774 4.812 + 4.848 4.863 4.894 4.927 4.958 5.031 5.103 5.118 + 5.159 5.217 5.261 5.305 5.332 5.356 5.370 5.426 + 5.510 5.548 5.668 5.750 5.765 5.794 5.818 5.874 + 6.038 6.070 6.135 6.725 12.000 12.763 13.390 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324842 0.000000 + 2 C -0.129088 0.000000 + 3 N -0.422396 0.000000 + 4 H 0.105917 0.000000 + 5 H 0.098744 0.000000 + 6 H 0.097884 0.000000 + 7 H 0.116719 0.000000 + 8 H 0.114890 0.000000 + 9 H 0.170941 0.000000 + 10 H 0.171231 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0679 Y -0.5995 Z 0.3765 + Tot 1.2813 + Quadrupole Moments (Debye-Ang) + XX -24.4223 XY 2.1264 YY -20.1396 + XZ -0.1893 YZ 0.1066 ZZ -19.1462 + Octopole Moments (Debye-Ang^2) + XXX 3.7255 XXY -3.3274 XYY -1.5715 + YYY -1.0344 XXZ -0.9446 XYZ 0.6631 + YYZ 0.5184 XZZ -2.1189 YZZ 0.6628 + ZZZ 3.1445 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.8169 XXXY 22.3866 XXYY -36.1984 + XYYY 15.9979 YYYY -49.1283 XXXZ 18.2180 + XXYZ -2.0154 XYYZ 4.5246 YYYZ 0.1668 + XXZZ -36.6654 XYZZ 5.5429 YYZZ -19.3092 + XZZZ 15.8301 YZZZ 2.6426 ZZZZ -62.8257 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010163 -0.0009706 0.0009118 0.0009835 0.0000363 0.0000146 + 2 0.0001051 -0.0031120 0.0023887 0.0005247 -0.0000002 -0.0000219 + 3 0.0046323 -0.0024396 0.0011650 -0.0033495 -0.0000036 0.0000305 + 7 8 9 10 + 1 -0.0000182 0.0000514 -0.0000279 0.0000355 + 2 0.0000145 -0.0000092 0.0000648 0.0000455 + 3 -0.0000089 -0.0000537 0.0000192 0.0000083 + Max gradient component = 4.632E-03 + RMS gradient = 1.408E-03 + Gradient time: CPU 5.96 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1959031861 -0.3666061972 -0.1469500693 + 2 C -0.1445209207 0.3012851137 -0.4510349015 + 3 N -1.1632304939 0.1749381208 0.5888966392 + 4 H 1.1575564872 -1.4404231022 -0.3335799257 + 5 H 1.4879386285 -0.1993966959 0.8900109393 + 6 H 1.9864918965 0.0328041279 -0.7837865437 + 7 H -0.5566858790 -0.0903971997 -1.3811659993 + 8 H 0.0112565836 1.3691136214 -0.6147643375 + 9 H -1.3526120407 -0.8028758477 0.7770066187 + 10 H -0.8181005944 0.5699555918 1.4557253204 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151568164 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 80.000 90.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053972 0.071943 0.075525 0.081257 + 0.082926 0.114664 0.136166 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220109 0.295937 0.346420 0.347058 + 0.347447 0.347898 0.347947 0.368109 0.453762 0.454432 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01687785 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01324468 + Step Taken. Stepsize is 0.171917 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171915 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.287790 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1898394035 -0.3788180785 -0.1268642886 + 2 C -0.1543328567 0.2679759340 -0.4587967438 + 3 N -1.1654475860 0.1954103601 0.5936111300 + 4 H 1.2072017923 -1.4299667378 -0.4170851142 + 5 H 1.4832646122 -0.2327601684 0.9128627416 + 6 H 1.9642519708 0.0615578201 -0.7565118545 + 7 H -0.5345606811 -0.1119396677 -1.4072077157 + 8 H -0.0083979542 1.3407634161 -0.5972468032 + 9 H -1.3746297918 -0.7719030122 0.8125052769 + 10 H -0.8031920558 0.6080776673 1.4450911119 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8910009948 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528176 + N ( 3) 2.529071 1.461226 + H ( 4) 1.090616 2.176816 3.048413 + H ( 5) 1.090167 2.194063 2.702023 1.810601 + H ( 6) 1.090918 2.149336 3.411124 1.706746 1.762040 + H ( 7) 2.164269 1.090134 2.120320 2.398182 3.077165 2.587967 + H ( 8) 2.148021 1.091484 2.017112 3.031021 2.642246 2.356497 + H ( 9) 2.759245 2.046138 1.013591 2.934416 2.910036 3.782143 + H ( 10) 2.723450 2.039970 1.013184 3.415115 2.493624 3.578336 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744486 + H ( 9) 2.463411 2.883982 + H ( 10) 2.954014 2.310773 1.622052 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000056 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.26E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0802044091 3.48E-02 + 2 -134.9324780214 1.34E-02 + 3 -135.0970047952 3.99E-03 + 4 -135.1189981283 2.88E-03 + 5 -135.1486205848 2.85E-04 + 6 -135.1489145249 5.91E-05 + 7 -135.1489296149 8.49E-06 + 8 -135.1489299584 2.97E-06 + 9 -135.1489299922 8.94E-07 + 10 -135.1489299961 1.13E-07 + 11 -135.1489299963 2.77E-08 + 12 -135.1489299962 5.70E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.29 s + SCF energy in the final basis set = -135.1489299962 + Total energy in the final basis set = -135.1489299962 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.424 -0.394 -0.303 + -- Virtual -- + 0.066 0.104 0.112 0.118 0.142 0.163 0.180 0.220 + 0.259 0.290 0.318 0.339 0.367 0.372 0.422 0.449 + 0.469 0.485 0.505 0.511 0.526 0.536 0.542 0.587 + 0.597 0.619 0.633 0.656 0.760 0.783 0.833 0.876 + 0.890 0.931 0.981 1.013 1.022 1.039 1.095 1.099 + 1.121 1.146 1.183 1.199 1.229 1.245 1.247 1.302 + 1.308 1.327 1.346 1.381 1.395 1.418 1.454 1.509 + 1.557 1.587 1.601 1.623 1.689 1.745 1.824 1.861 + 2.211 2.250 2.321 2.365 2.405 2.441 2.485 2.544 + 2.592 2.643 2.681 2.693 2.789 2.822 2.834 2.867 + 2.869 2.918 2.941 2.972 3.004 3.023 3.043 3.069 + 3.099 3.120 3.147 3.198 3.218 3.260 3.281 3.302 + 3.324 3.349 3.371 3.393 3.422 3.430 3.468 3.495 + 3.502 3.536 3.557 3.607 3.645 3.658 3.683 3.713 + 3.742 3.780 3.799 3.838 3.850 3.871 3.909 3.916 + 3.942 3.970 3.999 4.040 4.055 4.067 4.094 4.110 + 4.163 4.173 4.193 4.244 4.264 4.311 4.322 4.354 + 4.385 4.453 4.473 4.666 4.695 4.738 4.778 4.809 + 4.845 4.851 4.903 4.957 4.972 5.025 5.093 5.124 + 5.159 5.221 5.265 5.303 5.343 5.375 5.381 5.429 + 5.511 5.550 5.669 5.740 5.763 5.785 5.834 5.875 + 6.033 6.074 6.147 6.726 11.967 12.775 13.373 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.424 -0.394 -0.303 + -- Virtual -- + 0.066 0.104 0.112 0.118 0.142 0.163 0.180 0.220 + 0.259 0.290 0.318 0.339 0.367 0.372 0.422 0.449 + 0.469 0.485 0.505 0.511 0.526 0.536 0.542 0.587 + 0.597 0.619 0.633 0.656 0.760 0.783 0.833 0.876 + 0.890 0.931 0.981 1.013 1.022 1.039 1.095 1.099 + 1.121 1.146 1.183 1.199 1.229 1.245 1.247 1.302 + 1.308 1.327 1.346 1.381 1.395 1.418 1.454 1.509 + 1.557 1.587 1.601 1.623 1.689 1.745 1.824 1.861 + 2.211 2.250 2.321 2.365 2.405 2.441 2.485 2.544 + 2.592 2.643 2.681 2.693 2.789 2.822 2.834 2.867 + 2.869 2.918 2.941 2.972 3.004 3.023 3.043 3.069 + 3.099 3.120 3.147 3.198 3.218 3.260 3.281 3.302 + 3.324 3.349 3.371 3.393 3.422 3.430 3.468 3.495 + 3.502 3.536 3.557 3.607 3.645 3.658 3.683 3.713 + 3.742 3.780 3.799 3.838 3.850 3.871 3.909 3.916 + 3.942 3.970 3.999 4.040 4.055 4.067 4.094 4.110 + 4.163 4.173 4.193 4.244 4.264 4.311 4.322 4.354 + 4.385 4.453 4.473 4.666 4.695 4.738 4.778 4.809 + 4.845 4.851 4.903 4.957 4.972 5.025 5.093 5.124 + 5.159 5.221 5.265 5.303 5.343 5.375 5.381 5.429 + 5.511 5.550 5.669 5.740 5.763 5.785 5.834 5.875 + 6.033 6.074 6.147 6.726 11.967 12.775 13.373 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326249 0.000000 + 2 C -0.128705 0.000000 + 3 N -0.423331 0.000000 + 4 H 0.104191 0.000000 + 5 H 0.102540 0.000000 + 6 H 0.096859 0.000000 + 7 H 0.119124 0.000000 + 8 H 0.113838 0.000000 + 9 H 0.168751 0.000000 + 10 H 0.172982 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0787 Y -0.5989 Z 0.3625 + Tot 1.2860 + Quadrupole Moments (Debye-Ang) + XX -24.4357 XY 2.1032 YY -20.2847 + XZ -0.1786 YZ 0.2663 ZZ -18.9694 + Octopole Moments (Debye-Ang^2) + XXX 3.7872 XXY -3.4242 XYY -1.4054 + YYY -0.5605 XXZ -0.8453 XYZ 0.8376 + YYZ 0.4007 XZZ -1.9671 YZZ 0.6370 + ZZZ 2.7863 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.1222 XXXY 23.2725 XXYY -36.2142 + XYYY 16.7366 YYYY -49.2947 XXXZ 18.2420 + XXYZ -2.1956 XYYZ 4.2604 YYYZ -0.0410 + XXZZ -36.6579 XYZZ 5.6797 YYZZ -19.1886 + XZZZ 15.7935 YZZZ 2.1469 ZZZZ -63.1198 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0043812 -0.0046944 0.0053570 0.0027295 0.0020724 -0.0018120 + 2 -0.0002316 -0.0137333 0.0093283 0.0029069 0.0026149 -0.0029199 + 3 0.0160833 -0.0108999 0.0039556 -0.0097310 0.0008004 -0.0014791 + 7 8 9 10 + 1 0.0035064 -0.0029443 0.0005317 -0.0003652 + 2 0.0016342 0.0000324 0.0003082 0.0000600 + 3 -0.0031026 0.0043557 -0.0009087 0.0009265 + Max gradient component = 1.608E-02 + RMS gradient = 5.566E-03 + Gradient time: CPU 6.03 s wall 6.25 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1898394035 -0.3788180785 -0.1268642886 + 2 C -0.1543328567 0.2679759340 -0.4587967438 + 3 N -1.1654475860 0.1954103601 0.5936111300 + 4 H 1.2072017923 -1.4299667378 -0.4170851142 + 5 H 1.4832646122 -0.2327601684 0.9128627416 + 6 H 1.9642519708 0.0615578201 -0.7565118545 + 7 H -0.5345606811 -0.1119396677 -1.4072077157 + 8 H -0.0083979542 1.3407634161 -0.5972468032 + 9 H -1.3746297918 -0.7719030122 0.8125052769 + 10 H -0.8031920558 0.6080776673 1.4450911119 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148929996 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 89.850 90.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.953029 0.045010 0.063432 0.071943 0.075590 0.081400 + 0.083181 0.114675 0.144917 0.160000 0.164494 0.222737 + 0.296324 0.346505 0.347353 0.347457 0.347936 0.349978 + 0.368949 0.453845 0.454608 1.052487 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00007233 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00075519 + Step Taken. Stepsize is 0.088841 + + Maximum Tolerance Cnvgd? + Gradient 0.009754 0.000300 NO + Displacement 0.064074 0.001200 NO + Energy change 0.002638 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079426 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1935247744 -0.3790762204 -0.1310512742 + 2 C -0.1536178409 0.2686044157 -0.4556692456 + 3 N -1.1700026875 0.1952335650 0.5937748081 + 4 H 1.2198882291 -1.4288472916 -0.4264470301 + 5 H 1.4770068792 -0.2446619147 0.9109588265 + 6 H 1.9726068396 0.0746644674 -0.7485282936 + 7 H -0.5506830788 -0.1166147464 -1.3937703835 + 8 H 0.0050832935 1.3384936398 -0.6100536951 + 9 H -1.3839558168 -0.7701357162 0.8187763803 + 10 H -0.8058537388 0.6107373342 1.4423676478 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8003121322 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.529595 + N ( 3) 2.538004 1.462790 + H ( 4) 1.090859 2.183739 3.064322 + H ( 5) 1.088216 2.188619 2.701994 1.804733 + H ( 6) 1.092761 2.155043 3.419402 1.711978 1.761104 + H ( 7) 2.169241 1.089077 2.105028 2.406780 3.072409 2.611497 + H ( 8) 2.142868 1.092558 2.033980 3.027811 2.643184 2.342560 + H ( 9) 2.774618 2.053515 1.014071 2.960487 2.910280 3.799558 + H ( 10) 2.729999 2.035930 1.012599 3.428703 2.495106 3.578721 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743682 + H ( 9) 2.452916 2.901259 + H ( 10) 2.939019 2.323721 1.621690 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000056 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.31E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0754246291 3.47E-02 + 2 -134.9326512074 1.34E-02 + 3 -135.0975288875 3.99E-03 + 4 -135.1195620449 2.87E-03 + 5 -135.1491269344 2.86E-04 + 6 -135.1494252357 5.88E-05 + 7 -135.1494402319 8.52E-06 + 8 -135.1494405767 3.02E-06 + 9 -135.1494406119 8.89E-07 + 10 -135.1494406159 1.12E-07 + 11 -135.1494406160 2.75E-08 + 12 -135.1494406159 5.54E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 25.53 s + SCF energy in the final basis set = -135.1494406159 + Total energy in the final basis set = -135.1494406159 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.823 -0.694 -0.569 -0.504 + -0.480 -0.473 -0.424 -0.395 -0.304 + -- Virtual -- + 0.066 0.104 0.112 0.118 0.141 0.163 0.181 0.220 + 0.260 0.291 0.319 0.337 0.366 0.373 0.421 0.450 + 0.469 0.485 0.506 0.510 0.525 0.535 0.540 0.586 + 0.597 0.616 0.632 0.655 0.762 0.783 0.836 0.877 + 0.890 0.929 0.981 1.014 1.020 1.038 1.094 1.099 + 1.120 1.144 1.181 1.202 1.230 1.247 1.248 1.296 + 1.307 1.329 1.343 1.379 1.392 1.419 1.455 1.509 + 1.555 1.587 1.598 1.622 1.688 1.744 1.825 1.862 + 2.210 2.246 2.318 2.367 2.401 2.441 2.485 2.543 + 2.591 2.645 2.679 2.689 2.789 2.823 2.835 2.866 + 2.869 2.921 2.942 2.971 3.004 3.021 3.039 3.068 + 3.096 3.119 3.149 3.195 3.220 3.261 3.284 3.303 + 3.328 3.346 3.366 3.394 3.420 3.429 3.471 3.495 + 3.502 3.534 3.558 3.603 3.643 3.655 3.682 3.710 + 3.738 3.781 3.798 3.838 3.850 3.874 3.906 3.916 + 3.939 3.968 4.001 4.042 4.055 4.068 4.094 4.112 + 4.163 4.165 4.191 4.244 4.266 4.311 4.320 4.354 + 4.384 4.452 4.470 4.662 4.702 4.737 4.780 4.806 + 4.845 4.856 4.906 4.948 4.966 5.029 5.089 5.122 + 5.150 5.221 5.260 5.303 5.338 5.374 5.379 5.425 + 5.511 5.548 5.668 5.746 5.762 5.779 5.831 5.874 + 6.035 6.072 6.140 6.726 11.934 12.753 13.364 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.823 -0.694 -0.569 -0.504 + -0.480 -0.473 -0.424 -0.395 -0.304 + -- Virtual -- + 0.066 0.104 0.112 0.118 0.141 0.163 0.181 0.220 + 0.260 0.291 0.319 0.337 0.366 0.373 0.421 0.450 + 0.469 0.485 0.506 0.510 0.525 0.535 0.540 0.586 + 0.597 0.616 0.632 0.655 0.762 0.783 0.836 0.877 + 0.890 0.929 0.981 1.014 1.020 1.038 1.094 1.099 + 1.120 1.144 1.181 1.202 1.230 1.247 1.248 1.296 + 1.307 1.329 1.343 1.379 1.392 1.419 1.455 1.509 + 1.555 1.587 1.598 1.622 1.688 1.744 1.825 1.862 + 2.210 2.246 2.318 2.367 2.401 2.441 2.485 2.543 + 2.591 2.645 2.679 2.689 2.789 2.823 2.835 2.866 + 2.869 2.921 2.942 2.971 3.004 3.021 3.039 3.068 + 3.096 3.119 3.149 3.195 3.220 3.261 3.284 3.303 + 3.328 3.346 3.366 3.394 3.420 3.429 3.471 3.495 + 3.502 3.534 3.558 3.603 3.643 3.655 3.682 3.710 + 3.738 3.781 3.798 3.838 3.850 3.874 3.906 3.916 + 3.939 3.968 4.001 4.042 4.055 4.068 4.094 4.112 + 4.163 4.165 4.191 4.244 4.266 4.311 4.320 4.354 + 4.384 4.452 4.470 4.662 4.702 4.737 4.780 4.806 + 4.845 4.856 4.906 4.948 4.966 5.029 5.089 5.122 + 5.150 5.221 5.260 5.303 5.338 5.374 5.379 5.425 + 5.511 5.548 5.668 5.746 5.762 5.779 5.831 5.874 + 6.035 6.072 6.140 6.726 11.934 12.753 13.364 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325899 0.000000 + 2 C -0.127802 0.000000 + 3 N -0.423794 0.000000 + 4 H 0.104421 0.000000 + 5 H 0.102492 0.000000 + 6 H 0.096424 0.000000 + 7 H 0.118801 0.000000 + 8 H 0.113419 0.000000 + 9 H 0.170032 0.000000 + 10 H 0.171906 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0743 Y -0.6011 Z 0.3720 + Tot 1.2860 + Quadrupole Moments (Debye-Ang) + XX -24.3884 XY 2.1397 YY -20.2774 + XZ -0.2029 YZ 0.2265 ZZ -19.0102 + Octopole Moments (Debye-Ang^2) + XXX 3.7489 XXY -3.4798 XYY -1.3621 + YYY -0.5760 XXZ -0.8383 XYZ 0.8295 + YYZ 0.3899 XZZ -2.0061 YZZ 0.6239 + ZZZ 2.8447 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.9801 XXXY 23.4051 XXYY -36.3185 + XYYY 16.7699 YYYY -49.3065 XXXZ 18.3017 + XXYZ -2.2649 XYYZ 4.2838 YYYZ -0.0839 + XXZZ -36.7781 XYZZ 5.7232 YYZZ -19.1068 + XZZZ 16.0159 YZZZ 2.0694 ZZZZ -63.2121 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0041432 -0.0032177 0.0025782 0.0030030 0.0013296 -0.0004525 + 2 -0.0002084 -0.0112243 0.0067163 0.0025157 0.0022138 -0.0021827 + 3 0.0158548 -0.0087876 0.0033118 -0.0089774 -0.0005110 -0.0019104 + 7 8 9 10 + 1 0.0018727 -0.0008717 -0.0002741 0.0001757 + 2 0.0016056 0.0005673 0.0000368 -0.0000400 + 3 -0.0015653 0.0027243 0.0000776 -0.0002168 + Max gradient component = 1.585E-02 + RMS gradient = 4.738E-03 + Gradient time: CPU 5.95 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1935247744 -0.3790762204 -0.1310512742 + 2 C -0.1536178409 0.2686044157 -0.4556692456 + 3 N -1.1700026875 0.1952335650 0.5937748081 + 4 H 1.2198882291 -1.4288472916 -0.4264470301 + 5 H 1.4770068792 -0.2446619147 0.9109588265 + 6 H 1.9726068396 0.0746644674 -0.7485282936 + 7 H -0.5506830788 -0.1166147464 -1.3937703835 + 8 H 0.0050832935 1.3384936398 -0.6100536951 + 9 H -1.3839558168 -0.7701357162 0.8187763803 + 10 H -0.8058537388 0.6107373342 1.4423676478 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149440616 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 90.000 90.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.022869 0.045023 0.071943 0.075716 0.081524 0.082880 + 0.114738 0.140968 0.159457 0.160000 0.185451 0.233859 + 0.296567 0.346550 0.347387 0.347485 0.347936 0.356808 + 0.384559 0.453994 0.458799 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00092778 + Step Taken. Stepsize is 0.196167 + + Maximum Tolerance Cnvgd? + Gradient 0.003478 0.000300 NO + Displacement 0.144056 0.001200 NO + Energy change -0.000511 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.155908 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1963500648 -0.3796494176 -0.1416608519 + 2 C -0.1523812447 0.2742634385 -0.4539449372 + 3 N -1.1675954299 0.1980622656 0.5956710619 + 4 H 1.2296523929 -1.4276913203 -0.4420368810 + 5 H 1.4515616371 -0.2784998152 0.9105943828 + 6 H 1.9878139219 0.1018639898 -0.7224552808 + 7 H -0.5770974523 -0.1291487767 -1.3714865839 + 8 H 0.0162362374 1.3372583857 -0.6419591748 + 9 H -1.3698202046 -0.7689519521 0.8235107551 + 10 H -0.8107230693 0.6208907352 1.4441252504 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7737619681 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.531078 + N ( 3) 2.542764 1.462245 + H ( 4) 1.090746 2.192444 3.076802 + H ( 5) 1.087477 2.177188 2.680722 1.788714 + H ( 6) 1.093431 2.163852 3.421011 1.730024 1.760424 + H ( 7) 2.172634 1.088581 2.079775 2.411314 3.057067 2.655820 + H ( 8) 2.142601 1.092584 2.056928 3.026102 2.661063 2.328046 + H ( 9) 2.769177 2.049963 1.013865 2.965267 2.865017 3.797636 + H ( 10) 2.746660 2.038685 1.012925 3.452163 2.492286 3.577048 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742012 + H ( 9) 2.419870 2.916312 + H ( 10) 2.923151 2.355588 1.621547 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000055 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 8.27E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0736878616 3.47E-02 + 2 -134.9331802683 1.34E-02 + 3 -135.0981308144 3.99E-03 + 4 -135.1202021287 2.87E-03 + 5 -135.1497002995 2.87E-04 + 6 -135.1500012081 5.85E-05 + 7 -135.1500160647 8.53E-06 + 8 -135.1500164091 3.08E-06 + 9 -135.1500164458 8.81E-07 + 10 -135.1500164498 1.10E-07 + 11 -135.1500164499 2.68E-08 + 12 -135.1500164498 5.40E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.87 s wall 25.82 s + SCF energy in the final basis set = -135.1500164498 + Total energy in the final basis set = -135.1500164498 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.823 -0.694 -0.569 -0.504 + -0.480 -0.472 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.105 0.112 0.118 0.141 0.162 0.183 0.221 + 0.260 0.293 0.319 0.336 0.365 0.376 0.419 0.450 + 0.468 0.485 0.507 0.510 0.525 0.534 0.539 0.586 + 0.598 0.613 0.628 0.654 0.766 0.784 0.842 0.882 + 0.895 0.924 0.982 1.015 1.016 1.037 1.095 1.098 + 1.118 1.144 1.177 1.208 1.236 1.247 1.253 1.285 + 1.308 1.331 1.339 1.375 1.388 1.418 1.458 1.510 + 1.555 1.583 1.595 1.623 1.688 1.741 1.823 1.861 + 2.212 2.242 2.314 2.367 2.397 2.445 2.488 2.541 + 2.594 2.646 2.676 2.684 2.792 2.828 2.840 2.860 + 2.870 2.923 2.948 2.970 3.007 3.018 3.031 3.065 + 3.092 3.120 3.153 3.192 3.225 3.261 3.285 3.310 + 3.333 3.341 3.359 3.395 3.420 3.431 3.473 3.497 + 3.502 3.534 3.558 3.597 3.645 3.651 3.679 3.712 + 3.728 3.779 3.796 3.835 3.856 3.881 3.899 3.919 + 3.938 3.970 4.005 4.041 4.061 4.066 4.098 4.116 + 4.155 4.158 4.194 4.243 4.274 4.309 4.319 4.350 + 4.390 4.448 4.468 4.659 4.706 4.733 4.789 4.808 + 4.844 4.874 4.910 4.930 4.958 5.035 5.086 5.125 + 5.136 5.219 5.261 5.303 5.334 5.369 5.380 5.415 + 5.510 5.547 5.667 5.747 5.758 5.783 5.826 5.872 + 6.040 6.071 6.132 6.726 11.878 12.732 13.386 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.823 -0.694 -0.569 -0.504 + -0.480 -0.472 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.105 0.112 0.118 0.141 0.162 0.183 0.221 + 0.260 0.293 0.319 0.336 0.365 0.376 0.419 0.450 + 0.468 0.485 0.507 0.510 0.525 0.534 0.539 0.586 + 0.598 0.613 0.628 0.654 0.766 0.784 0.842 0.882 + 0.895 0.924 0.982 1.015 1.016 1.037 1.095 1.098 + 1.118 1.144 1.177 1.208 1.236 1.247 1.253 1.285 + 1.308 1.331 1.339 1.375 1.388 1.418 1.458 1.510 + 1.555 1.583 1.595 1.623 1.688 1.741 1.823 1.861 + 2.212 2.242 2.314 2.367 2.397 2.445 2.488 2.541 + 2.594 2.646 2.676 2.684 2.792 2.828 2.840 2.860 + 2.870 2.923 2.948 2.970 3.007 3.018 3.031 3.065 + 3.092 3.120 3.153 3.192 3.225 3.261 3.285 3.310 + 3.333 3.341 3.359 3.395 3.420 3.431 3.473 3.497 + 3.502 3.534 3.558 3.597 3.645 3.651 3.679 3.712 + 3.728 3.779 3.796 3.835 3.856 3.881 3.899 3.919 + 3.938 3.970 4.005 4.041 4.061 4.066 4.098 4.116 + 4.155 4.158 4.194 4.243 4.274 4.309 4.319 4.350 + 4.390 4.448 4.468 4.659 4.706 4.733 4.789 4.808 + 4.844 4.874 4.910 4.930 4.958 5.035 5.086 5.125 + 5.136 5.219 5.261 5.303 5.334 5.369 5.380 5.415 + 5.510 5.547 5.667 5.747 5.758 5.783 5.826 5.872 + 6.040 6.071 6.132 6.726 11.878 12.732 13.386 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326139 0.000000 + 2 C -0.125909 0.000000 + 3 N -0.424015 0.000000 + 4 H 0.105404 0.000000 + 5 H 0.101074 0.000000 + 6 H 0.096632 0.000000 + 7 H 0.117616 0.000000 + 8 H 0.113133 0.000000 + 9 H 0.171235 0.000000 + 10 H 0.170967 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0706 Y -0.5944 Z 0.3878 + Tot 1.2845 + Quadrupole Moments (Debye-Ang) + XX -24.3880 XY 2.1456 YY -20.2083 + XZ -0.2223 YZ 0.1597 ZZ -19.0807 + Octopole Moments (Debye-Ang^2) + XXX 3.7134 XXY -3.4210 XYY -1.3362 + YYY -0.6854 XXZ -0.8782 XYZ 0.7251 + YYZ 0.4151 XZZ -2.1217 YZZ 0.6215 + ZZZ 3.0709 + Hexadecapole Moments (Debye-Ang^3) + XXXX -179.0012 XXXY 23.5072 XXYY -36.2671 + XYYY 16.8081 YYYY -49.4177 XXXZ 18.4127 + XXYZ -2.3188 XYYZ 4.3151 YYYZ -0.1545 + XXZZ -36.9151 XYZZ 5.7453 YYZZ -19.0041 + XZZZ 16.1956 YZZZ 2.0173 ZZZZ -63.5338 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0035491 -0.0013576 0.0004709 0.0028524 0.0002630 0.0005178 + 2 -0.0008973 -0.0066496 0.0034815 0.0015806 0.0011065 -0.0003715 + 3 0.0112214 -0.0045527 0.0013602 -0.0062009 -0.0011888 -0.0014536 + 7 8 9 10 + 1 -0.0002830 0.0010577 -0.0002477 0.0002756 + 2 0.0010969 0.0005169 0.0000435 0.0000923 + 3 0.0004251 0.0003963 0.0002168 -0.0002237 + Max gradient component = 1.122E-02 + RMS gradient = 3.043E-03 + Gradient time: CPU 5.99 s wall 6.26 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1963500648 -0.3796494176 -0.1416608519 + 2 C -0.1523812447 0.2742634385 -0.4539449372 + 3 N -1.1675954299 0.1980622656 0.5956710619 + 4 H 1.2296523929 -1.4276913203 -0.4420368810 + 5 H 1.4515616371 -0.2784998152 0.9105943828 + 6 H 1.9878139219 0.1018639898 -0.7224552808 + 7 H -0.5770974523 -0.1291487767 -1.3714865839 + 8 H 0.0162362374 1.3372583857 -0.6419591748 + 9 H -1.3698202046 -0.7689519521 0.8235107551 + 10 H -0.8107230693 0.6208907352 1.4441252504 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150016450 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 90.000 90.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015599 0.045020 0.071944 0.075552 0.081543 0.083371 + 0.114765 0.147906 0.159965 0.160000 0.162622 0.187448 + 0.240858 0.296556 0.346565 0.347390 0.347482 0.347958 + 0.360612 0.389861 0.454006 0.459010 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00019865 + Step Taken. Stepsize is 0.098481 + + Maximum Tolerance Cnvgd? + Gradient 0.001877 0.000300 NO + Displacement 0.069028 0.001200 NO + Energy change -0.000576 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.089320 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1968139793 -0.3779057146 -0.1470396579 + 2 C -0.1524141894 0.2786907026 -0.4560565115 + 3 N -1.1625514475 0.1988738764 0.5976271073 + 4 H 1.2240668216 -1.4246365022 -0.4511341109 + 5 H 1.4350237671 -0.2993707849 0.9123120524 + 6 H 1.9980577759 0.1127092565 -0.7038784201 + 7 H -0.5815871291 -0.1377256246 -1.3666886033 + 8 H 0.0095282805 1.3393557168 -0.6579874668 + 9 H -1.3543383189 -0.7693773911 0.8289872836 + 10 H -0.8086026863 0.6277839980 1.4442160677 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7909444283 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532001 + N ( 3) 2.540435 1.461847 + H ( 4) 1.090349 2.189988 3.071096 + H ( 5) 1.088640 2.174062 2.663582 1.780368 + H ( 6) 1.092137 2.171059 3.419180 1.739648 1.760366 + H ( 7) 2.169779 1.089423 2.075899 2.398909 3.047408 2.675183 + H ( 8) 2.149349 1.091793 2.061804 3.026144 2.680168 2.336882 + H ( 9) 2.759394 2.048025 1.013815 2.952329 2.829910 3.790292 + H ( 10) 2.750491 2.040462 1.012895 3.454928 2.485236 3.571688 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741679 + H ( 9) 2.411871 2.918558 + H ( 10) 2.922110 2.365361 1.621232 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000055 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 8.21E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0733010961 3.47E-02 + 2 -134.9333831449 1.34E-02 + 3 -135.0982960715 3.99E-03 + 4 -135.1203500009 2.87E-03 + 5 -135.1498330542 2.87E-04 + 6 -135.1501340029 5.84E-05 + 7 -135.1501488146 8.52E-06 + 8 -135.1501491586 3.10E-06 + 9 -135.1501491956 8.79E-07 + 10 -135.1501491995 1.09E-07 + 11 -135.1501491996 2.66E-08 + 12 -135.1501491995 5.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 26.12 s + SCF energy in the final basis set = -135.1501491995 + Total energy in the final basis set = -135.1501491995 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.568 -0.504 + -0.480 -0.473 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.118 0.141 0.162 0.183 0.222 + 0.259 0.294 0.320 0.336 0.365 0.376 0.418 0.451 + 0.467 0.485 0.507 0.511 0.524 0.533 0.539 0.586 + 0.599 0.611 0.625 0.654 0.768 0.784 0.844 0.885 + 0.898 0.923 0.983 1.014 1.016 1.037 1.095 1.098 + 1.116 1.144 1.176 1.212 1.238 1.247 1.255 1.281 + 1.308 1.331 1.338 1.375 1.387 1.418 1.459 1.507 + 1.557 1.578 1.595 1.624 1.688 1.740 1.823 1.859 + 2.212 2.242 2.313 2.367 2.396 2.449 2.490 2.540 + 2.595 2.646 2.675 2.682 2.794 2.830 2.843 2.857 + 2.871 2.925 2.949 2.972 3.009 3.017 3.030 3.063 + 3.091 3.120 3.153 3.193 3.227 3.260 3.285 3.311 + 3.333 3.343 3.358 3.395 3.421 3.432 3.471 3.497 + 3.499 3.536 3.557 3.594 3.645 3.651 3.677 3.717 + 3.723 3.775 3.796 3.835 3.858 3.883 3.898 3.924 + 3.937 3.971 4.004 4.040 4.064 4.066 4.101 4.117 + 4.149 4.157 4.198 4.243 4.276 4.305 4.322 4.349 + 4.394 4.447 4.468 4.658 4.705 4.731 4.788 4.813 + 4.843 4.885 4.910 4.924 4.953 5.037 5.086 5.125 + 5.132 5.217 5.265 5.301 5.333 5.367 5.380 5.412 + 5.509 5.548 5.668 5.746 5.756 5.788 5.823 5.871 + 6.041 6.072 6.130 6.727 11.850 12.728 13.404 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.568 -0.504 + -0.480 -0.473 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.118 0.141 0.162 0.183 0.222 + 0.259 0.294 0.320 0.336 0.365 0.376 0.418 0.451 + 0.467 0.485 0.507 0.511 0.524 0.533 0.539 0.586 + 0.599 0.611 0.625 0.654 0.768 0.784 0.844 0.885 + 0.898 0.923 0.983 1.014 1.016 1.037 1.095 1.098 + 1.116 1.144 1.176 1.212 1.238 1.247 1.255 1.281 + 1.308 1.331 1.338 1.375 1.387 1.418 1.459 1.507 + 1.557 1.578 1.595 1.624 1.688 1.740 1.823 1.859 + 2.212 2.242 2.313 2.367 2.396 2.449 2.490 2.540 + 2.595 2.646 2.675 2.682 2.794 2.830 2.843 2.857 + 2.871 2.925 2.949 2.972 3.009 3.017 3.030 3.063 + 3.091 3.120 3.153 3.193 3.227 3.260 3.285 3.311 + 3.333 3.343 3.358 3.395 3.421 3.432 3.471 3.497 + 3.499 3.536 3.557 3.594 3.645 3.651 3.677 3.717 + 3.723 3.775 3.796 3.835 3.858 3.883 3.898 3.924 + 3.937 3.971 4.004 4.040 4.064 4.066 4.101 4.117 + 4.149 4.157 4.198 4.243 4.276 4.305 4.322 4.349 + 4.394 4.447 4.468 4.658 4.705 4.731 4.788 4.813 + 4.843 4.885 4.910 4.924 4.953 5.037 5.086 5.125 + 5.132 5.217 5.265 5.301 5.333 5.367 5.380 5.412 + 5.509 5.548 5.668 5.746 5.756 5.788 5.823 5.871 + 6.041 6.072 6.130 6.727 11.850 12.728 13.404 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326997 0.000000 + 2 C -0.124925 0.000000 + 3 N -0.424058 0.000000 + 4 H 0.105859 0.000000 + 5 H 0.099999 0.000000 + 6 H 0.097643 0.000000 + 7 H 0.116583 0.000000 + 8 H 0.113519 0.000000 + 9 H 0.171435 0.000000 + 10 H 0.170942 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0725 Y -0.5858 Z 0.3914 + Tot 1.2832 + Quadrupole Moments (Debye-Ang) + XX -24.4188 XY 2.1278 YY -20.1591 + XZ -0.2208 YZ 0.1314 ZZ -19.1056 + Octopole Moments (Debye-Ang^2) + XXX 3.7352 XXY -3.3389 XYY -1.3721 + YYY -0.7453 XXZ -0.9012 XYZ 0.6739 + YYZ 0.4461 XZZ -2.1785 YZZ 0.5962 + ZZZ 3.1903 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.3234 XXXY 23.4809 XXYY -36.1770 + XYYY 16.7771 YYYY -49.4423 XXXZ 18.4295 + XXYZ -2.3364 XYYZ 4.3292 YYYZ -0.1602 + XXZZ -36.9831 XYZZ 5.7369 YYZZ -18.9726 + XZZZ 16.2020 YZZZ 2.0341 ZZZZ -63.8421 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0024790 -0.0009600 0.0006179 0.0021114 0.0000697 0.0003209 + 2 -0.0009715 -0.0043928 0.0028191 0.0013154 0.0004778 0.0000195 + 3 0.0074142 -0.0030397 0.0011394 -0.0046747 -0.0005830 -0.0005125 + 7 8 9 10 + 1 -0.0004497 0.0008494 -0.0001800 0.0000994 + 2 0.0004864 0.0002176 -0.0000150 0.0000434 + 3 0.0003673 -0.0001854 0.0001982 -0.0001239 + Max gradient component = 7.414E-03 + RMS gradient = 2.094E-03 + Gradient time: CPU 5.94 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1968139793 -0.3779057146 -0.1470396579 + 2 C -0.1524141894 0.2786907026 -0.4560565115 + 3 N -1.1625514475 0.1988738764 0.5976271073 + 4 H 1.2240668216 -1.4246365022 -0.4511341109 + 5 H 1.4350237671 -0.2993707849 0.9123120524 + 6 H 1.9980577759 0.1127092565 -0.7038784201 + 7 H -0.5815871291 -0.1377256246 -1.3666886033 + 8 H 0.0095282805 1.3393557168 -0.6579874668 + 9 H -1.3543383189 -0.7693773911 0.8289872836 + 10 H -0.8086026863 0.6277839980 1.4442160677 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150149199 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 90.000 90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012991 0.045007 0.071952 0.074815 0.081444 0.082775 + 0.114793 0.140012 0.158717 0.159980 0.160000 0.160183 + 0.182466 0.229006 0.296556 0.346583 0.347373 0.347510 + 0.347957 0.354666 0.378960 0.453979 0.457990 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00005472 + Step Taken. Stepsize is 0.046673 + + Maximum Tolerance Cnvgd? + Gradient 0.001373 0.000300 NO + Displacement 0.029181 0.001200 NO + Energy change -0.000133 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.052113 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1968666495 -0.3760459914 -0.1491868634 + 2 C -0.1527589505 0.2811327113 -0.4579739937 + 3 N -1.1590228176 0.1991096199 0.5986020844 + 4 H 1.2172021925 -1.4221923092 -0.4554977080 + 5 H 1.4260646741 -0.3106701295 0.9139070516 + 6 H 2.0040682533 0.1162903357 -0.6938728536 + 7 H -0.5801178576 -0.1427745089 -1.3666512467 + 8 H 0.0008845434 1.3414944350 -0.6644064841 + 9 H -1.3437391876 -0.7698358633 0.8320478381 + 10 H -0.8054506463 0.6318892332 1.4433899161 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8147153038 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532554 + N ( 3) 2.537756 1.461386 + H ( 4) 1.090258 2.185890 3.063689 + H ( 5) 1.089484 2.173700 2.653671 1.776056 + H ( 6) 1.091170 2.175942 3.417967 1.744394 1.761062 + H ( 7) 2.166635 1.089967 2.077074 2.386937 3.042023 2.682865 + H ( 8) 2.155405 1.091141 2.060490 3.026720 2.692928 2.348348 + H ( 9) 2.751830 2.046247 1.013643 2.939688 2.808798 3.784372 + H ( 10) 2.749820 2.040642 1.012906 3.451978 2.479603 3.567510 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741771 + H ( 9) 2.410519 2.916351 + H ( 10) 2.923561 2.365697 1.621212 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000056 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 8.16E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0737090148 3.47E-02 + 2 -134.9335029811 1.34E-02 + 3 -135.0983615047 3.98E-03 + 4 -135.1203945959 2.87E-03 + 5 -135.1498637450 2.87E-04 + 6 -135.1501640570 5.84E-05 + 7 -135.1501788450 8.51E-06 + 8 -135.1501791881 3.09E-06 + 9 -135.1501792250 8.79E-07 + 10 -135.1501792290 1.09E-07 + 11 -135.1501792290 2.64E-08 + 12 -135.1501792290 5.43E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 25.58 s + SCF energy in the final basis set = -135.1501792290 + Total energy in the final basis set = -135.1501792290 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.117 0.141 0.162 0.184 0.222 + 0.259 0.294 0.320 0.337 0.366 0.376 0.418 0.451 + 0.467 0.485 0.507 0.512 0.524 0.533 0.539 0.586 + 0.599 0.611 0.623 0.655 0.769 0.785 0.844 0.887 + 0.899 0.922 0.983 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.214 1.238 1.247 1.256 1.279 + 1.308 1.330 1.339 1.375 1.387 1.417 1.459 1.506 + 1.558 1.576 1.596 1.625 1.688 1.740 1.823 1.859 + 2.212 2.243 2.313 2.366 2.395 2.452 2.491 2.540 + 2.596 2.645 2.674 2.683 2.795 2.832 2.844 2.856 + 2.872 2.925 2.949 2.973 3.009 3.016 3.030 3.062 + 3.092 3.120 3.152 3.194 3.227 3.259 3.285 3.311 + 3.333 3.345 3.358 3.396 3.422 3.433 3.469 3.496 + 3.499 3.538 3.556 3.594 3.645 3.652 3.675 3.719 + 3.723 3.772 3.797 3.835 3.858 3.883 3.898 3.928 + 3.937 3.972 4.004 4.040 4.063 4.068 4.101 4.118 + 4.144 4.159 4.200 4.243 4.277 4.303 4.324 4.349 + 4.396 4.446 4.470 4.657 4.705 4.731 4.787 4.815 + 4.843 4.890 4.910 4.922 4.952 5.037 5.087 5.123 + 5.132 5.215 5.267 5.299 5.333 5.366 5.379 5.412 + 5.509 5.549 5.669 5.747 5.755 5.790 5.822 5.871 + 6.041 6.072 6.129 6.727 11.841 12.729 13.413 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.117 0.141 0.162 0.184 0.222 + 0.259 0.294 0.320 0.337 0.366 0.376 0.418 0.451 + 0.467 0.485 0.507 0.512 0.524 0.533 0.539 0.586 + 0.599 0.611 0.623 0.655 0.769 0.785 0.844 0.887 + 0.899 0.922 0.983 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.214 1.238 1.247 1.256 1.279 + 1.308 1.330 1.339 1.375 1.387 1.417 1.459 1.506 + 1.558 1.576 1.596 1.625 1.688 1.740 1.823 1.859 + 2.212 2.243 2.313 2.366 2.395 2.452 2.491 2.540 + 2.596 2.645 2.674 2.683 2.795 2.832 2.844 2.856 + 2.872 2.925 2.949 2.973 3.009 3.016 3.030 3.062 + 3.092 3.120 3.152 3.194 3.227 3.259 3.285 3.311 + 3.333 3.345 3.358 3.396 3.422 3.433 3.469 3.496 + 3.499 3.538 3.556 3.594 3.645 3.652 3.675 3.719 + 3.723 3.772 3.797 3.835 3.858 3.883 3.898 3.928 + 3.937 3.972 4.004 4.040 4.063 4.068 4.101 4.118 + 4.144 4.159 4.200 4.243 4.277 4.303 4.324 4.349 + 4.396 4.446 4.470 4.657 4.705 4.731 4.787 4.815 + 4.843 4.890 4.910 4.922 4.952 5.037 5.087 5.123 + 5.132 5.215 5.267 5.299 5.333 5.366 5.379 5.412 + 5.509 5.549 5.669 5.747 5.755 5.790 5.822 5.871 + 6.041 6.072 6.129 6.727 11.841 12.729 13.413 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327681 0.000000 + 2 C -0.124562 0.000000 + 3 N -0.423907 0.000000 + 4 H 0.105935 0.000000 + 5 H 0.099514 0.000000 + 6 H 0.098443 0.000000 + 7 H 0.115996 0.000000 + 8 H 0.113847 0.000000 + 9 H 0.171312 0.000000 + 10 H 0.171103 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0755 Y -0.5803 Z 0.3916 + Tot 1.2833 + Quadrupole Moments (Debye-Ang) + XX -24.4461 XY 2.1105 YY -20.1320 + XZ -0.2134 YZ 0.1219 ZZ -19.1155 + Octopole Moments (Debye-Ang^2) + XXX 3.7675 XXY -3.2820 XYY -1.4112 + YYY -0.7734 XXZ -0.9204 XYZ 0.6490 + YYZ 0.4693 XZZ -2.1971 YZZ 0.5729 + ZZZ 3.2406 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.7808 XXXY 23.4414 XXYY -36.1230 + XYYY 16.7478 YYYY -49.4414 XXXZ 18.4085 + XXYZ -2.3416 XYYZ 4.3373 YYYZ -0.1516 + XXZZ -37.0141 XYZZ 5.7247 YYZZ -18.9618 + XZZZ 16.1702 YZZZ 2.0566 ZZZZ -64.0137 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0016346 -0.0010773 0.0010427 0.0014890 0.0000193 0.0001015 + 2 -0.0006673 -0.0036358 0.0028320 0.0011677 0.0000478 0.0000282 + 3 0.0054724 -0.0025858 0.0012157 -0.0039585 -0.0001027 0.0000313 + 7 8 9 10 + 1 -0.0001485 0.0002152 -0.0000500 0.0000428 + 2 0.0000898 0.0000196 0.0000619 0.0000562 + 3 0.0000676 -0.0001261 0.0000224 -0.0000364 + Max gradient component = 5.472E-03 + RMS gradient = 1.674E-03 + Gradient time: CPU 6.01 s wall 6.30 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1968666495 -0.3760459914 -0.1491868634 + 2 C -0.1527589505 0.2811327113 -0.4579739937 + 3 N -1.1590228176 0.1991096199 0.5986020844 + 4 H 1.2172021925 -1.4221923092 -0.4554977080 + 5 H 1.4260646741 -0.3106701295 0.9139070516 + 6 H 2.0040682533 0.1162903357 -0.6938728536 + 7 H -0.5801178576 -0.1427745089 -1.3666512467 + 8 H 0.0008845434 1.3414944350 -0.6644064841 + 9 H -1.3437391876 -0.7698358633 0.8320478381 + 10 H -0.8054506463 0.6318892332 1.4433899161 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150179229 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 90.000 90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014053 0.044973 0.071911 0.073058 0.079463 0.081723 + 0.114797 0.130718 0.157392 0.159994 0.160017 0.160229 + 0.180475 0.224826 0.296560 0.346585 0.347008 0.347498 + 0.347987 0.352370 0.377938 0.453996 0.457521 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000188 + Step Taken. Stepsize is 0.004418 + + Maximum Tolerance Cnvgd? + Gradient 0.000261 0.000300 YES + Displacement 0.002334 0.001200 NO + Energy change -0.000030 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005710 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1968765385 -0.3755740867 -0.1490443189 + 2 C -0.1528225275 0.2812649222 -0.4583741802 + 3 N -1.1586624999 0.1990509272 0.5986440640 + 4 H 1.2158940977 -1.4217832068 -0.4554483173 + 5 H 1.4256288582 -0.3112536169 0.9143239565 + 6 H 2.0043958312 0.1158413944 -0.6937641510 + 7 H -0.5789812316 -0.1431348317 -1.3674069606 + 8 H -0.0006055264 1.3418814982 -0.6641682056 + 9 H -1.3428457141 -0.7699249989 0.8323283081 + 10 H -0.8048809731 0.6320295317 1.4432675455 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8174191289 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532583 + N ( 3) 2.537281 1.461424 + H ( 4) 1.090320 2.184895 3.062145 + H ( 5) 1.089595 2.174141 2.653041 1.775821 + H ( 6) 1.091007 2.176319 3.417921 1.744368 1.761627 + H ( 7) 2.166127 1.089985 2.078095 2.384992 3.041878 2.682294 + H ( 8) 2.156147 1.091068 2.059576 3.026760 2.694186 2.350336 + H ( 9) 2.751144 2.046233 1.013630 2.937761 2.807411 3.783856 + H ( 10) 2.749137 2.040700 1.012927 3.450623 2.478858 3.567267 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741935 + H ( 9) 2.411471 2.915620 + H ( 10) 2.924346 2.364748 1.621151 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000056 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 8.16E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0736848920 3.47E-02 + 2 -134.9335104707 1.34E-02 + 3 -135.0983668981 3.98E-03 + 4 -135.1203950253 2.87E-03 + 5 -135.1498648119 2.87E-04 + 6 -135.1501651812 5.84E-05 + 7 -135.1501799680 8.50E-06 + 8 -135.1501803111 3.09E-06 + 9 -135.1501803479 8.79E-07 + 10 -135.1501803519 1.09E-07 + 11 -135.1501803519 2.64E-08 + 12 -135.1501803518 5.40E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.76 s + SCF energy in the final basis set = -135.1501803518 + Total energy in the final basis set = -135.1501803518 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.105 0.112 0.117 0.141 0.162 0.184 0.222 + 0.259 0.294 0.320 0.337 0.366 0.376 0.418 0.451 + 0.467 0.485 0.507 0.512 0.524 0.533 0.540 0.586 + 0.599 0.611 0.623 0.655 0.768 0.785 0.844 0.888 + 0.899 0.922 0.983 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.214 1.238 1.247 1.256 1.279 + 1.308 1.330 1.339 1.375 1.387 1.417 1.459 1.505 + 1.559 1.575 1.596 1.625 1.687 1.740 1.823 1.859 + 2.212 2.243 2.313 2.366 2.396 2.452 2.491 2.540 + 2.596 2.645 2.674 2.683 2.795 2.831 2.845 2.856 + 2.872 2.925 2.949 2.973 3.009 3.017 3.030 3.062 + 3.092 3.119 3.152 3.194 3.226 3.259 3.285 3.310 + 3.333 3.345 3.358 3.396 3.422 3.433 3.469 3.496 + 3.499 3.538 3.556 3.594 3.645 3.652 3.675 3.719 + 3.723 3.772 3.797 3.836 3.858 3.883 3.898 3.928 + 3.937 3.971 4.004 4.040 4.063 4.068 4.101 4.118 + 4.144 4.159 4.200 4.244 4.277 4.303 4.324 4.349 + 4.396 4.446 4.470 4.657 4.705 4.731 4.787 4.815 + 4.843 4.890 4.910 4.922 4.952 5.037 5.087 5.123 + 5.132 5.215 5.267 5.299 5.333 5.366 5.379 5.412 + 5.509 5.549 5.669 5.747 5.755 5.790 5.821 5.871 + 6.041 6.072 6.129 6.728 11.842 12.729 13.414 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.105 0.112 0.117 0.141 0.162 0.184 0.222 + 0.259 0.294 0.320 0.337 0.366 0.376 0.418 0.451 + 0.467 0.485 0.507 0.512 0.524 0.533 0.540 0.586 + 0.599 0.611 0.623 0.655 0.768 0.785 0.844 0.888 + 0.899 0.922 0.983 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.214 1.238 1.247 1.256 1.279 + 1.308 1.330 1.339 1.375 1.387 1.417 1.459 1.505 + 1.559 1.575 1.596 1.625 1.687 1.740 1.823 1.859 + 2.212 2.243 2.313 2.366 2.396 2.452 2.491 2.540 + 2.596 2.645 2.674 2.683 2.795 2.831 2.845 2.856 + 2.872 2.925 2.949 2.973 3.009 3.017 3.030 3.062 + 3.092 3.119 3.152 3.194 3.226 3.259 3.285 3.310 + 3.333 3.345 3.358 3.396 3.422 3.433 3.469 3.496 + 3.499 3.538 3.556 3.594 3.645 3.652 3.675 3.719 + 3.723 3.772 3.797 3.836 3.858 3.883 3.898 3.928 + 3.937 3.971 4.004 4.040 4.063 4.068 4.101 4.118 + 4.144 4.159 4.200 4.244 4.277 4.303 4.324 4.349 + 4.396 4.446 4.470 4.657 4.705 4.731 4.787 4.815 + 4.843 4.890 4.910 4.922 4.952 5.037 5.087 5.123 + 5.132 5.215 5.267 5.299 5.333 5.366 5.379 5.412 + 5.509 5.549 5.669 5.747 5.755 5.790 5.821 5.871 + 6.041 6.072 6.129 6.728 11.842 12.729 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327718 0.000000 + 2 C -0.124566 0.000000 + 3 N -0.423911 0.000000 + 4 H 0.105854 0.000000 + 5 H 0.099518 0.000000 + 6 H 0.098545 0.000000 + 7 H 0.115994 0.000000 + 8 H 0.113880 0.000000 + 9 H 0.171247 0.000000 + 10 H 0.171158 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0760 Y -0.5801 Z 0.3910 + Tot 1.2834 + Quadrupole Moments (Debye-Ang) + XX -24.4504 XY 2.1080 YY -20.1317 + XZ -0.2122 YZ 0.1222 ZZ -19.1131 + Octopole Moments (Debye-Ang^2) + XXX 3.7711 XXY -3.2782 XYY -1.4183 + YYY -0.7750 XXZ -0.9233 XYZ 0.6478 + YYZ 0.4724 XZZ -2.1949 YZZ 0.5678 + ZZZ 3.2406 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.7205 XXXY 23.4286 XXYY -36.1202 + XYYY 16.7420 YYYY -49.4357 XXXZ 18.3973 + XXYZ -2.3421 XYYZ 4.3388 YYYZ -0.1474 + XXZZ -37.0115 XYZZ 5.7214 YYZZ -18.9642 + XZZZ 16.1595 YZZZ 2.0632 ZZZZ -64.0254 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0014949 -0.0011583 0.0011384 0.0014083 0.0000195 0.0000329 + 2 -0.0004767 -0.0037373 0.0029416 0.0011492 -0.0000298 -0.0000413 + 3 0.0054274 -0.0027712 0.0012929 -0.0039571 -0.0000079 0.0000413 + 7 8 9 10 + 1 -0.0000274 0.0000832 -0.0000351 0.0000334 + 2 0.0000589 0.0000073 0.0000767 0.0000515 + 3 -0.0000094 -0.0000287 0.0000076 0.0000051 + Max gradient component = 5.427E-03 + RMS gradient = 1.688E-03 + Gradient time: CPU 5.92 s wall 6.49 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1968765385 -0.3755740867 -0.1490443189 + 2 C -0.1528225275 0.2812649222 -0.4583741802 + 3 N -1.1586624999 0.1990509272 0.5986440640 + 4 H 1.2158940977 -1.4217832068 -0.4554483173 + 5 H 1.4256288582 -0.3112536169 0.9143239565 + 6 H 2.0043958312 0.1158413944 -0.6937641510 + 7 H -0.5789812316 -0.1431348317 -1.3674069606 + 8 H -0.0006055264 1.3418814982 -0.6641682056 + 9 H -1.3428457141 -0.7699249989 0.8323283081 + 10 H -0.8048809731 0.6320295317 1.4432675455 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150180352 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 90.000 90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013899 0.044191 0.058482 0.072115 0.075947 0.081650 + 0.114800 0.137130 0.158426 0.159961 0.160047 0.160981 + 0.181183 0.226114 0.296623 0.345318 0.346591 0.347536 + 0.347933 0.355612 0.378473 0.454001 0.457707 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002276 + + Maximum Tolerance Cnvgd? + Gradient 0.000062 0.000300 YES + Displacement 0.001210 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.001701 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1969054161 -0.3753896643 -0.1488761083 + 2 C -0.1528372680 0.2812525401 -0.4584567816 + 3 N -1.1586543474 0.1990448409 0.5985943030 + 4 H 1.2156756622 -1.4216624621 -0.4552243967 + 5 H 1.4256725875 -0.3111398423 0.9144751516 + 6 H 2.0043147755 0.1155203365 -0.6941387689 + 7 H -0.5787201138 -0.1431461254 -1.3675858352 + 8 H -0.0008428561 1.3419751730 -0.6638595602 + 9 H -1.3428407226 -0.7699473307 0.8322212928 + 10 H -0.8046762803 0.6318900670 1.4432084440 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8182736731 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532588 + N ( 3) 2.537193 1.461432 + H ( 4) 1.090362 2.184664 3.061808 + H ( 5) 1.089577 2.174296 2.653076 1.775792 + H ( 6) 1.090969 2.176308 3.417969 1.744122 1.761960 + H ( 7) 2.166111 1.089957 2.078288 2.384715 3.041975 2.681885 + H ( 8) 2.156189 1.091066 2.059273 3.026737 2.694230 2.350695 + H ( 9) 2.751098 2.046211 1.013633 2.937389 2.807479 3.783818 + H ( 10) 2.748759 2.040630 1.012931 3.450065 2.478572 3.567257 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742056 + H ( 9) 2.411620 2.915379 + H ( 10) 2.924432 2.364340 1.621134 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000056 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 8.16E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0737102502 3.47E-02 + 2 -134.9335126641 1.34E-02 + 3 -135.0983686370 3.98E-03 + 4 -135.1203954513 2.87E-03 + 5 -135.1498648561 2.87E-04 + 6 -135.1501652921 5.84E-05 + 7 -135.1501800775 8.50E-06 + 8 -135.1501804205 3.09E-06 + 9 -135.1501804574 8.79E-07 + 10 -135.1501804613 1.09E-07 + 11 -135.1501804614 2.64E-08 + 12 -135.1501804613 5.39E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.04 s wall 25.72 s + SCF energy in the final basis set = -135.1501804613 + Total energy in the final basis set = -135.1501804613 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.105 0.112 0.117 0.141 0.162 0.184 0.222 + 0.259 0.294 0.320 0.337 0.366 0.376 0.418 0.450 + 0.467 0.485 0.507 0.512 0.524 0.533 0.540 0.586 + 0.599 0.611 0.623 0.655 0.768 0.785 0.844 0.887 + 0.899 0.922 0.983 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.214 1.238 1.247 1.256 1.279 + 1.308 1.330 1.339 1.375 1.388 1.417 1.459 1.505 + 1.559 1.575 1.596 1.625 1.687 1.740 1.823 1.859 + 2.212 2.243 2.313 2.366 2.396 2.452 2.491 2.540 + 2.596 2.645 2.674 2.683 2.795 2.831 2.845 2.856 + 2.872 2.925 2.949 2.973 3.009 3.017 3.030 3.062 + 3.092 3.119 3.152 3.194 3.226 3.259 3.285 3.310 + 3.333 3.345 3.358 3.396 3.422 3.433 3.469 3.496 + 3.499 3.538 3.556 3.594 3.645 3.652 3.675 3.719 + 3.724 3.772 3.797 3.836 3.858 3.883 3.898 3.928 + 3.937 3.971 4.004 4.040 4.063 4.068 4.101 4.118 + 4.144 4.159 4.200 4.244 4.277 4.303 4.324 4.349 + 4.396 4.446 4.470 4.657 4.705 4.731 4.787 4.815 + 4.843 4.890 4.910 4.923 4.952 5.037 5.087 5.124 + 5.132 5.215 5.267 5.299 5.333 5.366 5.378 5.412 + 5.509 5.549 5.669 5.747 5.755 5.790 5.821 5.871 + 6.041 6.072 6.129 6.728 11.843 12.729 13.414 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.105 0.112 0.117 0.141 0.162 0.184 0.222 + 0.259 0.294 0.320 0.337 0.366 0.376 0.418 0.450 + 0.467 0.485 0.507 0.512 0.524 0.533 0.540 0.586 + 0.599 0.611 0.623 0.655 0.768 0.785 0.844 0.887 + 0.899 0.922 0.983 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.214 1.238 1.247 1.256 1.279 + 1.308 1.330 1.339 1.375 1.388 1.417 1.459 1.505 + 1.559 1.575 1.596 1.625 1.687 1.740 1.823 1.859 + 2.212 2.243 2.313 2.366 2.396 2.452 2.491 2.540 + 2.596 2.645 2.674 2.683 2.795 2.831 2.845 2.856 + 2.872 2.925 2.949 2.973 3.009 3.017 3.030 3.062 + 3.092 3.119 3.152 3.194 3.226 3.259 3.285 3.310 + 3.333 3.345 3.358 3.396 3.422 3.433 3.469 3.496 + 3.499 3.538 3.556 3.594 3.645 3.652 3.675 3.719 + 3.724 3.772 3.797 3.836 3.858 3.883 3.898 3.928 + 3.937 3.971 4.004 4.040 4.063 4.068 4.101 4.118 + 4.144 4.159 4.200 4.244 4.277 4.303 4.324 4.349 + 4.396 4.446 4.470 4.657 4.705 4.731 4.787 4.815 + 4.843 4.890 4.910 4.923 4.952 5.037 5.087 5.124 + 5.132 5.215 5.267 5.299 5.333 5.366 5.378 5.412 + 5.509 5.549 5.669 5.747 5.755 5.790 5.821 5.871 + 6.041 6.072 6.129 6.728 11.843 12.729 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327708 0.000000 + 2 C -0.124590 0.000000 + 3 N -0.423900 0.000000 + 4 H 0.105806 0.000000 + 5 H 0.099548 0.000000 + 6 H 0.098558 0.000000 + 7 H 0.116021 0.000000 + 8 H 0.113876 0.000000 + 9 H 0.171226 0.000000 + 10 H 0.171163 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0762 Y -0.5804 Z 0.3907 + Tot 1.2836 + Quadrupole Moments (Debye-Ang) + XX -24.4512 XY 2.1077 YY -20.1328 + XZ -0.2118 YZ 0.1224 ZZ -19.1121 + Octopole Moments (Debye-Ang^2) + XXX 3.7710 XXY -3.2800 XYY -1.4196 + YYY -0.7759 XXZ -0.9255 XYZ 0.6480 + YYZ 0.4728 XZZ -2.1923 YZZ 0.5658 + ZZZ 3.2385 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.7180 XXXY 23.4237 XXYY -36.1214 + XYYY 16.7407 YYYY -49.4333 XXXZ 18.3913 + XXYZ -2.3420 XYYZ 4.3392 YYYZ -0.1459 + XXZZ -37.0090 XYZZ 5.7205 YYZZ -18.9653 + XZZZ 16.1557 YZZZ 2.0651 ZZZZ -64.0218 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0014450 -0.0011914 0.0011542 0.0014050 0.0000043 0.0000083 + 2 -0.0003771 -0.0038054 0.0029828 0.0011430 -0.0000610 -0.0000799 + 3 0.0055080 -0.0028525 0.0013044 -0.0039802 -0.0000015 0.0000103 + 7 8 9 10 + 1 -0.0000069 0.0000620 -0.0000297 0.0000393 + 2 0.0000585 0.0000120 0.0000777 0.0000493 + 3 -0.0000083 0.0000126 0.0000017 0.0000056 + Max gradient component = 5.508E-03 + RMS gradient = 1.710E-03 + Gradient time: CPU 6.02 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1969054161 -0.3753896643 -0.1488761083 + 2 C -0.1528372680 0.2812525401 -0.4584567816 + 3 N -1.1586543474 0.1990448409 0.5985943030 + 4 H 1.2156756622 -1.4216624621 -0.4552243967 + 5 H 1.4256725875 -0.3111398423 0.9144751516 + 6 H 2.0043147755 0.1155203365 -0.6941387689 + 7 H -0.5787201138 -0.1431461254 -1.3675858352 + 8 H -0.0008428561 1.3419751730 -0.6638595602 + 9 H -1.3428407226 -0.7699473307 0.8322212928 + 10 H -0.8046762803 0.6318900670 1.4432084440 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150180461 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 90.000 90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013704 0.038802 0.054567 0.072188 0.075282 0.081647 + 0.115000 0.140747 0.159356 0.159693 0.160338 0.160974 + 0.182071 0.227289 0.296589 0.344210 0.346593 0.347550 + 0.348034 0.355166 0.381618 0.454018 0.457902 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.000616 + + Maximum Tolerance Cnvgd? + Gradient 0.000025 0.000300 YES + Displacement 0.000334 0.001200 YES + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532588 + N ( 3) 2.537193 1.461432 + H ( 4) 1.090362 2.184664 3.061808 + H ( 5) 1.089577 2.174296 2.653076 1.775792 + H ( 6) 1.090969 2.176308 3.417969 1.744122 1.761960 + H ( 7) 2.166111 1.089957 2.078288 2.384715 3.041975 2.681885 + H ( 8) 2.156189 1.091066 2.059273 3.026737 2.694230 2.350695 + H ( 9) 2.751098 2.046211 1.013633 2.937389 2.807479 3.783818 + H ( 10) 2.748759 2.040630 1.012931 3.450065 2.478572 3.567257 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742056 + H ( 9) 2.411620 2.915379 + H ( 10) 2.924432 2.364340 1.621134 + + Final energy is -135.150180461267 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1969054161 -0.3753896643 -0.1488761083 + 2 C -0.1528372680 0.2812525401 -0.4584567816 + 3 N -1.1586543474 0.1990448409 0.5985943030 + 4 H 1.2156756622 -1.4216624621 -0.4552243967 + 5 H 1.4256725875 -0.3111398423 0.9144751516 + 6 H 2.0043147755 0.1155203365 -0.6941387689 + 7 H -0.5787201138 -0.1431461254 -1.3675858352 + 8 H -0.0008428561 1.3419751730 -0.6638595602 + 9 H -1.3428407226 -0.7699473307 0.8322212928 + 10 H -0.8046762803 0.6318900670 1.4432084440 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089957 +H 1 1.091066 2 106.018615 +N 1 1.461432 2 108.208678 3 -114.109474 0 +H 4 1.012931 1 109.789152 2 177.041379 0 +H 4 1.013633 1 110.214946 2 -66.254300 0 +C 1 1.532588 2 110.229171 3 118.279925 0 +H 7 1.089577 1 110.902709 2 155.188549 0 +H 7 1.090362 1 111.687010 2 33.265768 0 +H 7 1.090969 1 110.979687 2 -85.004152 0 +$end + +PES scan, value: 90.0000 energy: -135.1501804613 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532588 + N ( 3) 2.537193 1.461432 + H ( 4) 1.090362 2.184664 3.061808 + H ( 5) 1.089577 2.174296 2.653076 1.775792 + H ( 6) 1.090969 2.176308 3.417969 1.744122 1.761960 + H ( 7) 2.166111 1.089957 2.078288 2.384715 3.041975 2.681885 + H ( 8) 2.156189 1.091066 2.059273 3.026737 2.694230 2.350695 + H ( 9) 2.751098 2.046211 1.013633 2.937389 2.807479 3.783818 + H ( 10) 2.748759 2.040630 1.012931 3.450065 2.478572 3.567257 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742056 + H ( 9) 2.411620 2.915379 + H ( 10) 2.924432 2.364340 1.621134 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000056 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0737102557 3.47E-02 + 2 -134.9335126696 1.34E-02 + 3 -135.0983686426 3.98E-03 + 4 -135.1203954569 2.87E-03 + 5 -135.1498648617 2.87E-04 + 6 -135.1501652977 5.84E-05 + 7 -135.1501800831 8.50E-06 + 8 -135.1501804261 3.09E-06 + 9 -135.1501804629 8.79E-07 + 10 -135.1501804669 1.09E-07 + 11 -135.1501804669 2.64E-08 + 12 -135.1501804668 5.39E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.93 s wall 24.39 s + SCF energy in the final basis set = -135.1501804668 + Total energy in the final basis set = -135.1501804668 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.105 0.112 0.117 0.141 0.162 0.184 0.222 + 0.259 0.294 0.320 0.337 0.366 0.376 0.418 0.450 + 0.467 0.485 0.507 0.512 0.524 0.533 0.540 0.586 + 0.599 0.611 0.623 0.655 0.768 0.785 0.844 0.887 + 0.899 0.922 0.983 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.214 1.238 1.247 1.256 1.279 + 1.308 1.330 1.339 1.375 1.388 1.417 1.459 1.505 + 1.559 1.575 1.596 1.625 1.687 1.740 1.823 1.859 + 2.212 2.243 2.313 2.366 2.396 2.452 2.491 2.540 + 2.596 2.645 2.674 2.683 2.795 2.831 2.845 2.856 + 2.872 2.925 2.949 2.973 3.009 3.017 3.030 3.062 + 3.092 3.119 3.152 3.194 3.226 3.259 3.285 3.310 + 3.333 3.345 3.358 3.396 3.422 3.433 3.469 3.496 + 3.499 3.538 3.556 3.594 3.645 3.652 3.675 3.719 + 3.724 3.772 3.797 3.836 3.858 3.883 3.898 3.928 + 3.937 3.971 4.004 4.040 4.063 4.068 4.101 4.118 + 4.144 4.159 4.200 4.244 4.277 4.303 4.324 4.349 + 4.396 4.446 4.470 4.657 4.705 4.731 4.787 4.815 + 4.843 4.890 4.910 4.923 4.952 5.037 5.087 5.124 + 5.132 5.215 5.267 5.299 5.333 5.366 5.378 5.412 + 5.509 5.549 5.669 5.747 5.755 5.790 5.821 5.871 + 6.041 6.072 6.129 6.728 11.843 12.729 13.414 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.105 0.112 0.117 0.141 0.162 0.184 0.222 + 0.259 0.294 0.320 0.337 0.366 0.376 0.418 0.450 + 0.467 0.485 0.507 0.512 0.524 0.533 0.540 0.586 + 0.599 0.611 0.623 0.655 0.768 0.785 0.844 0.887 + 0.899 0.922 0.983 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.214 1.238 1.247 1.256 1.279 + 1.308 1.330 1.339 1.375 1.388 1.417 1.459 1.505 + 1.559 1.575 1.596 1.625 1.687 1.740 1.823 1.859 + 2.212 2.243 2.313 2.366 2.396 2.452 2.491 2.540 + 2.596 2.645 2.674 2.683 2.795 2.831 2.845 2.856 + 2.872 2.925 2.949 2.973 3.009 3.017 3.030 3.062 + 3.092 3.119 3.152 3.194 3.226 3.259 3.285 3.310 + 3.333 3.345 3.358 3.396 3.422 3.433 3.469 3.496 + 3.499 3.538 3.556 3.594 3.645 3.652 3.675 3.719 + 3.724 3.772 3.797 3.836 3.858 3.883 3.898 3.928 + 3.937 3.971 4.004 4.040 4.063 4.068 4.101 4.118 + 4.144 4.159 4.200 4.244 4.277 4.303 4.324 4.349 + 4.396 4.446 4.470 4.657 4.705 4.731 4.787 4.815 + 4.843 4.890 4.910 4.923 4.952 5.037 5.087 5.124 + 5.132 5.215 5.267 5.299 5.333 5.366 5.378 5.412 + 5.509 5.549 5.669 5.747 5.755 5.790 5.821 5.871 + 6.041 6.072 6.129 6.728 11.843 12.729 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327708 0.000000 + 2 C -0.124590 0.000000 + 3 N -0.423900 0.000000 + 4 H 0.105806 0.000000 + 5 H 0.099548 0.000000 + 6 H 0.098558 0.000000 + 7 H 0.116021 0.000000 + 8 H 0.113876 0.000000 + 9 H 0.171226 0.000000 + 10 H 0.171163 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0762 Y -0.5804 Z 0.3907 + Tot 1.2836 + Quadrupole Moments (Debye-Ang) + XX -24.4512 XY 2.1077 YY -20.1328 + XZ -0.2118 YZ 0.1224 ZZ -19.1121 + Octopole Moments (Debye-Ang^2) + XXX 3.7710 XXY -3.2800 XYY -1.4196 + YYY -0.7759 XXZ -0.9255 XYZ 0.6480 + YYZ 0.4728 XZZ -2.1923 YZZ 0.5658 + ZZZ 3.2385 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.7180 XXXY 23.4237 XXYY -36.1214 + XYYY 16.7407 YYYY -49.4333 XXXZ 18.3913 + XXYZ -2.3420 XYYZ 4.3392 YYYZ -0.1459 + XXZZ -37.0090 XYZZ 5.7205 YYZZ -18.9653 + XZZZ 16.1557 YZZZ 2.0651 ZZZZ -64.0218 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0014450 -0.0011914 0.0011542 0.0014050 0.0000043 0.0000083 + 2 -0.0003771 -0.0038054 0.0029828 0.0011430 -0.0000610 -0.0000799 + 3 0.0055080 -0.0028525 0.0013044 -0.0039802 -0.0000015 0.0000103 + 7 8 9 10 + 1 -0.0000069 0.0000620 -0.0000297 0.0000393 + 2 0.0000585 0.0000120 0.0000777 0.0000493 + 3 -0.0000083 0.0000126 0.0000017 0.0000056 + Max gradient component = 5.508E-03 + RMS gradient = 1.710E-03 + Gradient time: CPU 6.03 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1969054161 -0.3753896643 -0.1488761083 + 2 C -0.1528372680 0.2812525401 -0.4584567816 + 3 N -1.1586543474 0.1990448409 0.5985943030 + 4 H 1.2156756622 -1.4216624621 -0.4552243967 + 5 H 1.4256725875 -0.3111398423 0.9144751516 + 6 H 2.0043147755 0.1155203365 -0.6941387689 + 7 H -0.5787201138 -0.1431461254 -1.3675858352 + 8 H -0.0008428561 1.3419751730 -0.6638595602 + 9 H -1.3428407226 -0.7699473307 0.8322212928 + 10 H -0.8046762803 0.6318900670 1.4432084440 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150180467 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 90.000 100.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053898 0.071942 0.075328 0.081184 + 0.082971 0.114989 0.136380 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220115 0.291858 0.346897 0.347009 + 0.347709 0.348176 0.348616 0.367856 0.453696 0.454853 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01716648 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01298956 + Step Taken. Stepsize is 0.171905 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171904 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.289269 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1896115097 -0.3909030318 -0.1298846952 + 2 C -0.1630295976 0.2469710654 -0.4650158397 + 3 N -1.1606116148 0.2202570392 0.6026737359 + 4 H 1.2689575967 -1.4004993729 -0.5340261135 + 5 H 1.4235227061 -0.3486416705 0.9334326355 + 6 H 1.9769169478 0.1408956576 -0.6661302000 + 7 H -0.5589117056 -0.1646135445 -1.3933833691 + 8 H -0.0179260732 1.3133498934 -0.6445146766 + 9 H -1.3663585433 -0.7367292201 0.8659363280 + 10 H -0.7881743726 0.6683107169 1.4312699352 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8055339669 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532591 + N ( 3) 2.536475 1.461453 + H ( 4) 1.090372 2.183920 3.133966 + H ( 5) 1.089561 2.197171 2.666608 1.812107 + H ( 6) 1.090972 2.151992 3.385299 1.701340 1.761957 + H ( 7) 2.169094 1.089950 2.120003 2.367914 3.062350 2.655684 + H ( 8) 2.151155 1.091072 2.013967 3.005537 2.707380 2.313982 + H ( 9) 2.764822 2.046241 1.013638 3.057021 2.817553 3.780866 + H ( 10) 2.733272 2.040645 1.012933 3.517692 2.484681 3.510411 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742942 + H ( 9) 2.466539 2.881416 + H ( 10) 2.953809 2.306131 1.621122 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000058 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17824 function pairs ( 22322 Cartesian) + Smallest overlap matrix eigenvalue = 7.79E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0760781075 3.47E-02 + 2 -134.9309588664 1.34E-02 + 3 -135.0956226478 3.98E-03 + 4 -135.1175674355 2.87E-03 + 5 -135.1470214443 2.84E-04 + 6 -135.1473150078 5.90E-05 + 7 -135.1473300595 8.54E-06 + 8 -135.1473304066 3.01E-06 + 9 -135.1473304413 8.93E-07 + 10 -135.1473304454 1.13E-07 + 11 -135.1473304454 2.73E-08 + 12 -135.1473304453 5.52E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 25.73 s + SCF energy in the final basis set = -135.1473304453 + Total energy in the final basis set = -135.1473304453 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.568 -0.506 + -0.478 -0.473 -0.426 -0.392 -0.303 + -- Virtual -- + 0.066 0.104 0.113 0.117 0.138 0.159 0.187 0.223 + 0.259 0.293 0.326 0.331 0.367 0.376 0.421 0.450 + 0.468 0.485 0.507 0.510 0.525 0.534 0.536 0.587 + 0.599 0.612 0.627 0.648 0.767 0.784 0.850 0.890 + 0.906 0.926 0.983 1.013 1.017 1.033 1.094 1.098 + 1.110 1.142 1.165 1.206 1.222 1.244 1.268 1.291 + 1.305 1.330 1.347 1.377 1.388 1.412 1.460 1.518 + 1.552 1.586 1.597 1.623 1.688 1.735 1.811 1.853 + 2.201 2.241 2.310 2.381 2.399 2.457 2.486 2.542 + 2.588 2.637 2.680 2.699 2.793 2.828 2.837 2.851 + 2.875 2.923 2.949 2.969 3.014 3.016 3.038 3.063 + 3.096 3.117 3.154 3.190 3.219 3.259 3.290 3.303 + 3.330 3.355 3.377 3.386 3.420 3.428 3.464 3.497 + 3.501 3.542 3.559 3.594 3.641 3.649 3.676 3.712 + 3.723 3.766 3.799 3.849 3.855 3.878 3.901 3.917 + 3.945 3.975 3.996 4.036 4.063 4.065 4.086 4.127 + 4.141 4.163 4.190 4.249 4.273 4.300 4.323 4.357 + 4.401 4.444 4.469 4.638 4.697 4.740 4.773 4.816 + 4.842 4.884 4.919 4.943 4.973 5.034 5.077 5.112 + 5.148 5.219 5.261 5.304 5.336 5.377 5.388 5.435 + 5.512 5.553 5.669 5.736 5.755 5.776 5.839 5.872 + 6.036 6.074 6.144 6.726 11.812 12.736 13.408 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.568 -0.506 + -0.478 -0.473 -0.426 -0.392 -0.303 + -- Virtual -- + 0.066 0.104 0.113 0.117 0.138 0.159 0.187 0.223 + 0.259 0.293 0.326 0.331 0.367 0.376 0.421 0.450 + 0.468 0.485 0.507 0.510 0.525 0.534 0.536 0.587 + 0.599 0.612 0.627 0.648 0.767 0.784 0.850 0.890 + 0.906 0.926 0.983 1.013 1.017 1.033 1.094 1.098 + 1.110 1.142 1.165 1.206 1.222 1.244 1.268 1.291 + 1.305 1.330 1.347 1.377 1.388 1.412 1.460 1.518 + 1.552 1.586 1.597 1.623 1.688 1.735 1.811 1.853 + 2.201 2.241 2.310 2.381 2.399 2.457 2.486 2.542 + 2.588 2.637 2.680 2.699 2.793 2.828 2.837 2.851 + 2.875 2.923 2.949 2.969 3.014 3.016 3.038 3.063 + 3.096 3.117 3.154 3.190 3.219 3.259 3.290 3.303 + 3.330 3.355 3.377 3.386 3.420 3.428 3.464 3.497 + 3.501 3.542 3.559 3.594 3.641 3.649 3.676 3.712 + 3.723 3.766 3.799 3.849 3.855 3.878 3.901 3.917 + 3.945 3.975 3.996 4.036 4.063 4.065 4.086 4.127 + 4.141 4.163 4.190 4.249 4.273 4.300 4.323 4.357 + 4.401 4.444 4.469 4.638 4.697 4.740 4.773 4.816 + 4.842 4.884 4.919 4.943 4.973 5.034 5.077 5.112 + 5.148 5.219 5.261 5.304 5.336 5.377 5.388 5.435 + 5.512 5.553 5.669 5.736 5.755 5.776 5.839 5.872 + 6.036 6.074 6.144 6.726 11.812 12.736 13.408 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327707 0.000000 + 2 C -0.124377 0.000000 + 3 N -0.424187 0.000000 + 4 H 0.102471 0.000000 + 5 H 0.103826 0.000000 + 6 H 0.097197 0.000000 + 7 H 0.118173 0.000000 + 8 H 0.112892 0.000000 + 9 H 0.168934 0.000000 + 10 H 0.172779 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0867 Y -0.5774 Z 0.3780 + Tot 1.2873 + Quadrupole Moments (Debye-Ang) + XX -24.4518 XY 2.0913 YY -20.3025 + XZ -0.2143 YZ 0.2639 ZZ -18.9248 + Octopole Moments (Debye-Ang^2) + XXX 3.8242 XXY -3.3990 XYY -1.2588 + YYY -0.1752 XXZ -0.8667 XYZ 0.8167 + YYZ 0.3929 XZZ -1.9952 YZZ 0.5147 + ZZZ 2.8662 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.9157 XXXY 24.2917 XXYY -36.1766 + XYYY 17.6406 YYYY -49.8326 XXXZ 18.3019 + XXYZ -2.5146 XYYZ 4.1224 YYYZ -0.4650 + XXZZ -36.8969 XYZZ 5.8313 YYZZ -18.8574 + XZZZ 16.0613 YZZZ 1.5647 ZZZZ -64.2705 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0051822 -0.0045610 0.0054608 0.0032479 0.0018938 -0.0016760 + 2 -0.0018206 -0.0139653 0.0099934 0.0040469 0.0027277 -0.0029335 + 3 0.0165191 -0.0103958 0.0036394 -0.0098406 0.0011087 -0.0022596 + 7 8 9 10 + 1 0.0035197 -0.0028568 0.0004949 -0.0003410 + 2 0.0015173 0.0002437 0.0001619 0.0000284 + 3 -0.0032997 0.0044862 -0.0008969 0.0009390 + Max gradient component = 1.652E-02 + RMS gradient = 5.711E-03 + Gradient time: CPU 6.00 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1896115097 -0.3909030318 -0.1298846952 + 2 C -0.1630295976 0.2469710654 -0.4650158397 + 3 N -1.1606116148 0.2202570392 0.6026737359 + 4 H 1.2689575967 -1.4004993729 -0.5340261135 + 5 H 1.4235227061 -0.3486416705 0.9334326355 + 6 H 1.9769169478 0.1408956576 -0.6661302000 + 7 H -0.5589117056 -0.1646135445 -1.3933833691 + 8 H -0.0179260732 1.3133498934 -0.6445146766 + 9 H -1.3663585433 -0.7367292201 0.8659363280 + 10 H -0.7881743726 0.6683107169 1.4312699352 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147330445 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 99.849 100.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.954939 0.045016 0.064386 0.071943 0.075556 0.081318 + 0.083332 0.114995 0.145329 0.160000 0.165348 0.222432 + 0.292400 0.346923 0.347468 0.347711 0.348290 0.350453 + 0.368597 0.453748 0.454999 1.050480 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00006492 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00077905 + Step Taken. Stepsize is 0.090184 + + Maximum Tolerance Cnvgd? + Gradient 0.009130 0.000300 NO + Displacement 0.065376 0.001200 NO + Energy change 0.002850 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079500 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1931555197 -0.3908575912 -0.1345966669 + 2 C -0.1627015450 0.2477565550 -0.4625430451 + 3 N -1.1645995234 0.2197826684 0.6030113411 + 4 H 1.2816630640 -1.3980373343 -0.5426049093 + 5 H 1.4170010267 -0.3615318751 0.9294608964 + 6 H 1.9850285646 0.1529155096 -0.6553227282 + 7 H -0.5753179234 -0.1685962922 -1.3801494659 + 8 H -0.0059673725 1.3107607253 -0.6577723266 + 9 H -1.3743607374 -0.7349057466 0.8727098944 + 10 H -0.7899042200 0.6711109140 1.4281647505 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7200409880 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.534186 + N ( 3) 2.544790 1.462870 + H ( 4) 1.090282 2.191172 3.148647 + H ( 5) 1.087743 2.191887 2.666300 1.805447 + H ( 6) 1.092661 2.158449 3.392349 1.706717 1.760355 + H ( 7) 2.174465 1.088854 2.104998 2.379366 3.056282 2.680320 + H ( 8) 2.146419 1.092089 2.030329 3.001473 2.709375 2.303188 + H ( 9) 2.779420 2.053447 1.013986 3.081773 2.816794 3.795867 + H ( 10) 2.739074 2.036514 1.012409 3.529405 2.487064 3.508518 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741978 + H ( 9) 2.456532 2.898211 + H ( 10) 2.939011 2.318371 1.620803 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000058 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.80E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0715417541 3.47E-02 + 2 -134.9312022523 1.34E-02 + 3 -135.0961900570 3.98E-03 + 4 -135.1181605118 2.87E-03 + 5 -135.1475616279 2.86E-04 + 6 -135.1478589499 5.88E-05 + 7 -135.1478739134 8.57E-06 + 8 -135.1478742616 3.06E-06 + 9 -135.1478742974 8.89E-07 + 10 -135.1478743014 1.12E-07 + 11 -135.1478743015 2.72E-08 + 12 -135.1478743014 5.48E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 25.07 s + SCF energy in the final basis set = -135.1478743014 + Total energy in the final basis set = -135.1478743014 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.823 -0.695 -0.568 -0.505 + -0.479 -0.472 -0.425 -0.392 -0.304 + -- Virtual -- + 0.066 0.104 0.113 0.117 0.138 0.159 0.188 0.223 + 0.259 0.294 0.327 0.329 0.366 0.378 0.420 0.450 + 0.467 0.484 0.508 0.509 0.525 0.533 0.535 0.586 + 0.599 0.610 0.626 0.647 0.770 0.784 0.853 0.889 + 0.907 0.925 0.982 1.012 1.017 1.032 1.094 1.098 + 1.110 1.141 1.163 1.207 1.222 1.244 1.270 1.287 + 1.305 1.332 1.344 1.376 1.385 1.413 1.460 1.518 + 1.551 1.586 1.595 1.623 1.688 1.735 1.811 1.853 + 2.202 2.239 2.306 2.380 2.397 2.458 2.487 2.541 + 2.587 2.638 2.678 2.694 2.794 2.827 2.837 2.852 + 2.875 2.926 2.950 2.969 3.012 3.015 3.037 3.061 + 3.092 3.117 3.155 3.188 3.222 3.258 3.294 3.303 + 3.334 3.349 3.374 3.384 3.423 3.427 3.467 3.495 + 3.502 3.540 3.562 3.590 3.639 3.647 3.672 3.712 + 3.719 3.767 3.799 3.851 3.852 3.880 3.898 3.918 + 3.943 3.974 3.997 4.036 4.064 4.065 4.086 4.127 + 4.140 4.156 4.191 4.250 4.275 4.301 4.321 4.357 + 4.402 4.444 4.466 4.634 4.703 4.737 4.778 4.816 + 4.841 4.890 4.918 4.936 4.966 5.037 5.075 5.103 + 5.143 5.220 5.261 5.303 5.333 5.378 5.386 5.431 + 5.512 5.552 5.667 5.739 5.754 5.774 5.837 5.871 + 6.037 6.072 6.138 6.726 11.778 12.721 13.407 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.823 -0.695 -0.568 -0.505 + -0.479 -0.472 -0.425 -0.392 -0.304 + -- Virtual -- + 0.066 0.104 0.113 0.117 0.138 0.159 0.188 0.223 + 0.259 0.294 0.327 0.329 0.366 0.378 0.420 0.450 + 0.467 0.484 0.508 0.509 0.525 0.533 0.535 0.586 + 0.599 0.610 0.626 0.647 0.770 0.784 0.853 0.889 + 0.907 0.925 0.982 1.012 1.017 1.032 1.094 1.098 + 1.110 1.141 1.163 1.207 1.222 1.244 1.270 1.287 + 1.305 1.332 1.344 1.376 1.385 1.413 1.460 1.518 + 1.551 1.586 1.595 1.623 1.688 1.735 1.811 1.853 + 2.202 2.239 2.306 2.380 2.397 2.458 2.487 2.541 + 2.587 2.638 2.678 2.694 2.794 2.827 2.837 2.852 + 2.875 2.926 2.950 2.969 3.012 3.015 3.037 3.061 + 3.092 3.117 3.155 3.188 3.222 3.258 3.294 3.303 + 3.334 3.349 3.374 3.384 3.423 3.427 3.467 3.495 + 3.502 3.540 3.562 3.590 3.639 3.647 3.672 3.712 + 3.719 3.767 3.799 3.851 3.852 3.880 3.898 3.918 + 3.943 3.974 3.997 4.036 4.064 4.065 4.086 4.127 + 4.140 4.156 4.191 4.250 4.275 4.301 4.321 4.357 + 4.402 4.444 4.466 4.634 4.703 4.737 4.778 4.816 + 4.841 4.890 4.918 4.936 4.966 5.037 5.075 5.103 + 5.143 5.220 5.261 5.303 5.333 5.378 5.386 5.431 + 5.512 5.552 5.667 5.739 5.754 5.774 5.837 5.871 + 6.037 6.072 6.138 6.726 11.778 12.721 13.407 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327766 0.000000 + 2 C -0.123819 0.000000 + 3 N -0.424483 0.000000 + 4 H 0.102938 0.000000 + 5 H 0.103810 0.000000 + 6 H 0.096743 0.000000 + 7 H 0.118056 0.000000 + 8 H 0.112682 0.000000 + 9 H 0.170143 0.000000 + 10 H 0.171696 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0822 Y -0.5790 Z 0.3870 + Tot 1.2869 + Quadrupole Moments (Debye-Ang) + XX -24.4058 XY 2.1230 YY -20.2904 + XZ -0.2357 YZ 0.2230 ZZ -18.9679 + Octopole Moments (Debye-Ang^2) + XXX 3.7969 XXY -3.4487 XYY -1.2121 + YYY -0.1953 XXZ -0.8525 XYZ 0.8146 + YYZ 0.3913 XZZ -2.0438 YZZ 0.5013 + ZZZ 2.9281 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.6899 XXXY 24.4006 XXYY -36.2593 + XYYY 17.6557 YYYY -49.8301 XXXZ 18.3817 + XXYZ -2.5642 XYYZ 4.1496 YYYZ -0.5040 + XXZZ -37.0267 XYZZ 5.8728 YYZZ -18.7780 + XZZZ 16.2627 YZZZ 1.4801 ZZZZ -64.3778 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0049641 -0.0033041 0.0027474 0.0035449 0.0013335 -0.0003980 + 2 -0.0020259 -0.0115066 0.0072677 0.0036885 0.0024926 -0.0022092 + 3 0.0159471 -0.0084697 0.0030681 -0.0088984 -0.0002423 -0.0025020 + 7 8 9 10 + 1 0.0019578 -0.0008408 -0.0002885 0.0002120 + 2 0.0016633 0.0007154 0.0000065 -0.0000923 + 3 -0.0017143 0.0028841 0.0000738 -0.0001466 + Max gradient component = 1.595E-02 + RMS gradient = 4.871E-03 + Gradient time: CPU 5.92 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1931555197 -0.3908575912 -0.1345966669 + 2 C -0.1627015450 0.2477565550 -0.4625430451 + 3 N -1.1645995234 0.2197826684 0.6030113411 + 4 H 1.2816630640 -1.3980373343 -0.5426049093 + 5 H 1.4170010267 -0.3615318751 0.9294608964 + 6 H 1.9850285646 0.1529155096 -0.6553227282 + 7 H -0.5753179234 -0.1685962922 -1.3801494659 + 8 H -0.0059673725 1.3107607253 -0.6577723266 + 9 H -1.3743607374 -0.7349057466 0.8727098944 + 10 H -0.7899042200 0.6711109140 1.4281647505 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147874301 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 100.000 100.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.939229 0.020758 0.045032 0.071942 0.075275 0.081470 + 0.082925 0.115050 0.142535 0.159602 0.160000 0.187431 + 0.235345 0.293056 0.346915 0.347610 0.347700 0.348315 + 0.357489 0.384128 0.454061 0.458597 1.074650 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000003 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00118801 + Step Taken. Stepsize is 0.231445 + + Maximum Tolerance Cnvgd? + Gradient 0.003787 0.000300 NO + Displacement 0.169031 0.001200 NO + Energy change -0.000544 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.186466 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1967075190 -0.3895905315 -0.1474300519 + 2 C -0.1617587126 0.2545552324 -0.4619272099 + 3 N -1.1610137165 0.2218433798 0.6052304929 + 4 H 1.2926642083 -1.3937022114 -0.5597778495 + 5 H 1.3864349839 -0.4024922513 0.9227896130 + 6 H 2.0024364592 0.1813653963 -0.6170894094 + 7 H -0.6051320900 -0.1823522036 -1.3547404758 + 8 H 0.0030962132 1.3086036820 -0.6953084935 + 9 H -1.3555487047 -0.7340302865 0.8805381319 + 10 H -0.7938893065 0.6841973266 1.4280729928 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6937202986 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.535989 + N ( 3) 2.549353 1.462329 + H ( 4) 1.089715 2.200380 3.160343 + H ( 5) 1.086983 2.178544 2.641994 1.785860 + H ( 6) 1.093513 2.170984 3.391625 1.728554 1.758288 + H ( 7) 2.178801 1.088386 2.076985 2.387669 3.033471 2.734197 + H ( 8) 2.146798 1.092091 2.056113 2.997301 2.731248 2.296551 + H ( 9) 2.772971 2.050524 1.013574 3.085889 2.762278 3.789050 + H ( 10) 2.756394 2.038696 1.012730 3.552875 2.487975 3.500709 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740041 + H ( 9) 2.421558 2.915744 + H ( 10) 2.920717 2.352407 1.620687 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000057 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.67E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0695514306 3.47E-02 + 2 -134.9319221409 1.34E-02 + 3 -135.0969803125 3.98E-03 + 4 -135.1189693406 2.86E-03 + 5 -135.1483059000 2.87E-04 + 6 -135.1486055225 5.84E-05 + 7 -135.1486203408 8.57E-06 + 8 -135.1486206887 3.11E-06 + 9 -135.1486207260 8.80E-07 + 10 -135.1486207300 1.11E-07 + 11 -135.1486207300 2.70E-08 + 12 -135.1486207299 5.65E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 26.45 s + SCF energy in the final basis set = -135.1486207299 + Total energy in the final basis set = -135.1486207299 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.822 -0.695 -0.568 -0.504 + -0.480 -0.472 -0.423 -0.394 -0.304 + -- Virtual -- + 0.066 0.105 0.112 0.116 0.138 0.158 0.190 0.225 + 0.259 0.297 0.326 0.330 0.365 0.380 0.417 0.451 + 0.466 0.483 0.508 0.510 0.523 0.532 0.534 0.586 + 0.599 0.607 0.621 0.647 0.777 0.785 0.860 0.889 + 0.913 0.928 0.981 1.011 1.016 1.033 1.092 1.099 + 1.109 1.140 1.160 1.207 1.225 1.245 1.276 1.284 + 1.308 1.334 1.339 1.373 1.380 1.413 1.461 1.518 + 1.550 1.578 1.594 1.624 1.688 1.732 1.811 1.851 + 2.206 2.237 2.301 2.375 2.395 2.466 2.492 2.539 + 2.591 2.639 2.675 2.686 2.798 2.826 2.842 2.853 + 2.876 2.934 2.949 2.974 3.007 3.017 3.036 3.056 + 3.089 3.116 3.156 3.189 3.230 3.254 3.298 3.307 + 3.333 3.348 3.367 3.386 3.428 3.428 3.470 3.491 + 3.503 3.538 3.569 3.580 3.640 3.646 3.664 3.707 + 3.721 3.765 3.797 3.848 3.861 3.881 3.894 3.922 + 3.943 3.974 3.997 4.032 4.061 4.073 4.092 4.127 + 4.137 4.154 4.198 4.249 4.283 4.301 4.322 4.352 + 4.408 4.443 4.464 4.632 4.704 4.727 4.797 4.815 + 4.836 4.910 4.915 4.929 4.951 5.041 5.075 5.088 + 5.141 5.223 5.270 5.298 5.332 5.374 5.384 5.418 + 5.512 5.553 5.667 5.741 5.747 5.783 5.831 5.869 + 6.043 6.071 6.130 6.725 11.712 12.716 13.450 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.822 -0.695 -0.568 -0.504 + -0.480 -0.472 -0.423 -0.394 -0.304 + -- Virtual -- + 0.066 0.105 0.112 0.116 0.138 0.158 0.190 0.225 + 0.259 0.297 0.326 0.330 0.365 0.380 0.417 0.451 + 0.466 0.483 0.508 0.510 0.523 0.532 0.534 0.586 + 0.599 0.607 0.621 0.647 0.777 0.785 0.860 0.889 + 0.913 0.928 0.981 1.011 1.016 1.033 1.092 1.099 + 1.109 1.140 1.160 1.207 1.225 1.245 1.276 1.284 + 1.308 1.334 1.339 1.373 1.380 1.413 1.461 1.518 + 1.550 1.578 1.594 1.624 1.688 1.732 1.811 1.851 + 2.206 2.237 2.301 2.375 2.395 2.466 2.492 2.539 + 2.591 2.639 2.675 2.686 2.798 2.826 2.842 2.853 + 2.876 2.934 2.949 2.974 3.007 3.017 3.036 3.056 + 3.089 3.116 3.156 3.189 3.230 3.254 3.298 3.307 + 3.333 3.348 3.367 3.386 3.428 3.428 3.470 3.491 + 3.503 3.538 3.569 3.580 3.640 3.646 3.664 3.707 + 3.721 3.765 3.797 3.848 3.861 3.881 3.894 3.922 + 3.943 3.974 3.997 4.032 4.061 4.073 4.092 4.127 + 4.137 4.154 4.198 4.249 4.283 4.301 4.322 4.352 + 4.408 4.443 4.464 4.632 4.704 4.727 4.797 4.815 + 4.836 4.910 4.915 4.929 4.951 5.041 5.075 5.088 + 5.141 5.223 5.270 5.298 5.332 5.374 5.384 5.418 + 5.512 5.553 5.667 5.741 5.747 5.783 5.831 5.869 + 6.043 6.071 6.130 6.725 11.712 12.716 13.450 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329326 0.000000 + 2 C -0.122090 0.000000 + 3 N -0.424446 0.000000 + 4 H 0.104728 0.000000 + 5 H 0.102497 0.000000 + 6 H 0.097101 0.000000 + 7 H 0.116874 0.000000 + 8 H 0.112789 0.000000 + 9 H 0.171423 0.000000 + 10 H 0.170450 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0782 Y -0.5691 Z 0.4047 + Tot 1.2846 + Quadrupole Moments (Debye-Ang) + XX -24.4126 XY 2.1220 YY -20.1895 + XZ -0.2464 YZ 0.1503 ZZ -19.0629 + Octopole Moments (Debye-Ang^2) + XXX 3.7706 XXY -3.3639 XYY -1.1813 + YYY -0.3412 XXZ -0.8697 XYZ 0.7199 + YYZ 0.4435 XZZ -2.2015 YZZ 0.4913 + ZZZ 3.1795 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.6240 XXXY 24.4639 XXYY -36.1449 + XYYY 17.6100 YYYY -49.8938 XXXZ 18.5905 + XXYZ -2.5709 XYYZ 4.1818 YYYZ -0.5595 + XXZZ -37.2485 XYZZ 5.8796 YYZZ -18.6415 + XZZZ 16.4254 YZZZ 1.4053 ZZZZ -64.7937 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0040994 -0.0013677 0.0002623 0.0031051 0.0003202 0.0008258 + 2 -0.0024367 -0.0063012 0.0030705 0.0023555 0.0013491 -0.0001796 + 3 0.0103647 -0.0038581 0.0010059 -0.0054652 -0.0012801 -0.0017030 + 7 8 9 10 + 1 -0.0004202 0.0013076 -0.0003596 0.0004261 + 2 0.0013240 0.0005827 0.0001392 0.0000965 + 3 0.0005460 0.0003320 0.0003120 -0.0002541 + Max gradient component = 1.036E-02 + RMS gradient = 2.911E-03 + Gradient time: CPU 5.97 s wall 6.28 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1967075190 -0.3895905315 -0.1474300519 + 2 C -0.1617587126 0.2545552324 -0.4619272099 + 3 N -1.1610137165 0.2218433798 0.6052304929 + 4 H 1.2926642083 -1.3937022114 -0.5597778495 + 5 H 1.3864349839 -0.4024922513 0.9227896130 + 6 H 2.0024364592 0.1813653963 -0.6170894094 + 7 H -0.6051320900 -0.1823522036 -1.3547404758 + 8 H 0.0030962132 1.3086036820 -0.6953084935 + 9 H -1.3555487047 -0.7340302865 0.8805381319 + 10 H -0.7938893065 0.6841973266 1.4280729928 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148620730 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 100.000 100.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.916038 0.014221 0.045028 0.071943 0.075094 0.081475 + 0.083378 0.115082 0.148193 0.159943 0.160000 0.161972 + 0.190432 0.241990 0.293179 0.347000 0.347650 0.347690 + 0.348328 0.361262 0.389254 0.454060 0.458645 1.114509 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000269 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00027578 + Step Taken. Stepsize is 0.119960 + + Maximum Tolerance Cnvgd? + Gradient 0.002762 0.000300 NO + Displacement 0.083346 0.001200 NO + Energy change -0.000746 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.110143 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1976116758 -0.3865967065 -0.1535482359 + 2 C -0.1615867647 0.2599610268 -0.4644878903 + 3 N -1.1551677709 0.2226833442 0.6073509791 + 4 H 1.2869942526 -1.3890591651 -0.5704723938 + 5 H 1.3666269372 -0.4278828540 0.9208731323 + 6 H 2.0132579582 0.1923027503 -0.5913540271 + 7 H -0.6095696585 -0.1928569536 -1.3482462607 + 8 H -0.0058562879 1.3106804395 -0.7145046008 + 9 H -1.3354852962 -0.7345074112 0.8874297366 + 10 H -0.7928281925 0.6936730624 1.4273173012 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7133605191 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.536926 + N ( 3) 2.546716 1.461996 + H ( 4) 1.089379 2.197473 3.154225 + H ( 5) 1.088417 2.174349 2.623162 1.776038 + H ( 6) 1.091823 2.179592 3.387734 1.740287 1.757724 + H ( 7) 2.175027 1.089386 2.072369 2.373349 3.018194 2.756893 + H ( 8) 2.154938 1.091225 2.062027 2.996799 2.753320 2.311440 + H ( 9) 2.760662 2.048093 1.013495 3.071045 2.719659 3.776223 + H ( 10) 2.761878 2.040955 1.012653 3.557330 2.485482 3.492925 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739748 + H ( 9) 2.412175 2.918373 + H ( 10) 2.919464 2.363773 1.620387 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000057 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.57E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0691184743 3.47E-02 + 2 -134.9322039089 1.34E-02 + 3 -135.0972119095 3.98E-03 + 4 -135.1191671259 2.86E-03 + 5 -135.1484843610 2.87E-04 + 6 -135.1487840146 5.83E-05 + 7 -135.1487987810 8.56E-06 + 8 -135.1487991288 3.12E-06 + 9 -135.1487991664 8.78E-07 + 10 -135.1487991704 1.10E-07 + 11 -135.1487991704 2.69E-08 + 12 -135.1487991702 5.75E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 25.49 s + SCF energy in the final basis set = -135.1487991702 + Total energy in the final basis set = -135.1487991702 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.822 -0.695 -0.568 -0.504 + -0.480 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.258 0.298 0.326 0.331 0.365 0.380 0.417 0.451 + 0.466 0.482 0.508 0.510 0.522 0.532 0.534 0.586 + 0.600 0.606 0.618 0.647 0.780 0.786 0.862 0.888 + 0.916 0.931 0.980 1.010 1.016 1.035 1.092 1.099 + 1.107 1.140 1.160 1.203 1.227 1.245 1.278 1.286 + 1.310 1.334 1.338 1.373 1.380 1.412 1.460 1.515 + 1.553 1.573 1.594 1.625 1.688 1.730 1.813 1.850 + 2.207 2.238 2.299 2.375 2.395 2.473 2.494 2.537 + 2.593 2.638 2.674 2.683 2.802 2.825 2.844 2.854 + 2.878 2.938 2.948 2.977 3.006 3.018 3.037 3.052 + 3.090 3.115 3.154 3.191 3.231 3.253 3.301 3.308 + 3.331 3.347 3.365 3.390 3.429 3.431 3.469 3.488 + 3.502 3.539 3.571 3.576 3.640 3.647 3.661 3.703 + 3.727 3.761 3.797 3.850 3.863 3.880 3.896 3.928 + 3.942 3.973 3.993 4.030 4.060 4.077 4.095 4.128 + 4.136 4.155 4.201 4.249 4.285 4.301 4.325 4.350 + 4.412 4.443 4.463 4.631 4.704 4.723 4.800 4.819 + 4.832 4.908 4.923 4.932 4.944 5.041 5.074 5.084 + 5.141 5.223 5.276 5.295 5.332 5.372 5.382 5.415 + 5.512 5.556 5.667 5.741 5.745 5.789 5.827 5.868 + 6.043 6.071 6.128 6.725 11.679 12.720 13.477 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.822 -0.695 -0.568 -0.504 + -0.480 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.258 0.298 0.326 0.331 0.365 0.380 0.417 0.451 + 0.466 0.482 0.508 0.510 0.522 0.532 0.534 0.586 + 0.600 0.606 0.618 0.647 0.780 0.786 0.862 0.888 + 0.916 0.931 0.980 1.010 1.016 1.035 1.092 1.099 + 1.107 1.140 1.160 1.203 1.227 1.245 1.278 1.286 + 1.310 1.334 1.338 1.373 1.380 1.412 1.460 1.515 + 1.553 1.573 1.594 1.625 1.688 1.730 1.813 1.850 + 2.207 2.238 2.299 2.375 2.395 2.473 2.494 2.537 + 2.593 2.638 2.674 2.683 2.802 2.825 2.844 2.854 + 2.878 2.938 2.948 2.977 3.006 3.018 3.037 3.052 + 3.090 3.115 3.154 3.191 3.231 3.253 3.301 3.308 + 3.331 3.347 3.365 3.390 3.429 3.431 3.469 3.488 + 3.502 3.539 3.571 3.576 3.640 3.647 3.661 3.703 + 3.727 3.761 3.797 3.850 3.863 3.880 3.896 3.928 + 3.942 3.973 3.993 4.030 4.060 4.077 4.095 4.128 + 4.136 4.155 4.201 4.249 4.285 4.301 4.325 4.350 + 4.412 4.443 4.463 4.631 4.704 4.723 4.800 4.819 + 4.832 4.908 4.923 4.932 4.944 5.041 5.074 5.084 + 5.141 5.223 5.276 5.295 5.332 5.372 5.382 5.415 + 5.512 5.556 5.667 5.741 5.745 5.789 5.827 5.868 + 6.043 6.071 6.128 6.725 11.679 12.720 13.477 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330834 0.000000 + 2 C -0.120981 0.000000 + 3 N -0.424310 0.000000 + 4 H 0.105521 0.000000 + 5 H 0.101329 0.000000 + 6 H 0.098450 0.000000 + 7 H 0.115668 0.000000 + 8 H 0.113360 0.000000 + 9 H 0.171476 0.000000 + 10 H 0.170322 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0814 Y -0.5572 Z 0.4091 + Tot 1.2834 + Quadrupole Moments (Debye-Ang) + XX -24.4575 XY 2.0952 YY -20.1176 + XZ -0.2390 YZ 0.1237 ZZ -19.0989 + Octopole Moments (Debye-Ang^2) + XXX 3.8036 XXY -3.2537 XYY -1.2220 + YYY -0.4273 XXZ -0.8766 XYZ 0.6688 + YYZ 0.4872 XZZ -2.2840 YZZ 0.4593 + ZZZ 3.3046 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.8859 XXXY 24.4272 XXYY -36.0210 + XYYY 17.5356 YYYY -49.9048 XXXZ 18.6759 + XXYZ -2.5540 XYYZ 4.1979 YYYZ -0.5586 + XXZZ -37.3617 XYZZ 5.8562 YYZZ -18.5852 + XZZZ 16.3977 YZZZ 1.4137 ZZZZ -65.1498 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0025699 -0.0007990 0.0003751 0.0020878 0.0000450 0.0005035 + 2 -0.0018723 -0.0036485 0.0022022 0.0016749 0.0005365 0.0001558 + 3 0.0060495 -0.0022424 0.0007828 -0.0036837 -0.0006730 -0.0005704 + 7 8 9 10 + 1 -0.0005872 0.0009958 -0.0002368 0.0001856 + 2 0.0006052 0.0002476 0.0000542 0.0000443 + 3 0.0004955 -0.0003027 0.0002871 -0.0001427 + Max gradient component = 6.049E-03 + RMS gradient = 1.786E-03 + Gradient time: CPU 5.94 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1976116758 -0.3865967065 -0.1535482359 + 2 C -0.1615867647 0.2599610268 -0.4644878903 + 3 N -1.1551677709 0.2226833442 0.6073509791 + 4 H 1.2869942526 -1.3890591651 -0.5704723938 + 5 H 1.3666269372 -0.4278828540 0.9208731323 + 6 H 2.0132579582 0.1923027503 -0.5913540271 + 7 H -0.6095696585 -0.1928569536 -1.3482462607 + 8 H -0.0058562879 1.3106804395 -0.7145046008 + 9 H -1.3354852962 -0.7345074112 0.8874297366 + 10 H -0.7928281925 0.6936730624 1.4273173012 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148799170 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 100.000 100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012570 0.045022 0.071947 0.074674 0.081400 0.082800 + 0.115087 0.141362 0.158799 0.159955 0.160000 0.160182 + 0.183929 0.230882 0.293198 0.346932 0.347496 0.347723 + 0.348315 0.354705 0.378857 0.454025 0.458115 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00006484 + Step Taken. Stepsize is 0.047793 + + Maximum Tolerance Cnvgd? + Gradient 0.001612 0.000300 NO + Displacement 0.029031 0.001200 NO + Energy change -0.000178 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.054452 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1978066763 -0.3842966985 -0.1553525965 + 2 C -0.1617377269 0.2625024320 -0.4662095837 + 3 N -1.1518197126 0.2230837206 0.6081974190 + 4 H 1.2800181106 -1.3861968976 -0.5751223857 + 5 H 1.3581070508 -0.4395534786 0.9208436260 + 6 H 2.0185128948 0.1948395864 -0.5799381886 + 7 H -0.6066993162 -0.1986154830 -1.3479891234 + 8 H -0.0153364802 1.3127577292 -0.7206384819 + 9 H -1.3238176122 -0.7348477123 0.8904153208 + 10 H -0.7910370313 0.6987243345 1.4261517346 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7379714944 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537317 + N ( 3) 2.544143 1.461563 + H ( 4) 1.089389 2.192882 3.147041 + H ( 5) 1.089471 2.174104 2.614683 1.772046 + H ( 6) 1.090518 2.184263 3.385775 1.745014 1.758106 + H ( 7) 2.170968 1.090026 2.074042 2.359529 3.010999 2.763412 + H ( 8) 2.161309 1.090506 2.060288 2.997244 2.766117 2.325098 + H ( 9) 2.752291 2.045866 1.013342 3.058107 2.698304 3.767948 + H ( 10) 2.762171 2.041406 1.012644 3.555456 2.483915 3.488820 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739979 + H ( 9) 2.410863 2.915528 + H ( 10) 2.921482 2.363780 1.620493 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000058 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0697004989 3.47E-02 + 2 -134.9323545275 1.34E-02 + 3 -135.0972922647 3.98E-03 + 4 -135.1192210323 2.86E-03 + 5 -135.1485207992 2.87E-04 + 6 -135.1488198052 5.83E-05 + 7 -135.1488345458 8.55E-06 + 8 -135.1488348927 3.12E-06 + 9 -135.1488349303 8.78E-07 + 10 -135.1488349342 1.10E-07 + 11 -135.1488349343 2.67E-08 + 12 -135.1488349341 5.71E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 25.69 s + SCF energy in the final basis set = -135.1488349341 + Total energy in the final basis set = -135.1488349341 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.480 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.327 0.331 0.366 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.648 0.780 0.787 0.862 0.888 + 0.918 0.933 0.980 1.009 1.017 1.036 1.091 1.099 + 1.107 1.141 1.161 1.200 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.459 1.513 + 1.555 1.570 1.594 1.626 1.688 1.729 1.814 1.849 + 2.207 2.239 2.298 2.375 2.395 2.476 2.495 2.536 + 2.594 2.638 2.674 2.683 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.979 3.006 3.019 3.038 3.049 + 3.092 3.114 3.153 3.193 3.230 3.253 3.301 3.308 + 3.331 3.348 3.364 3.391 3.429 3.432 3.467 3.487 + 3.502 3.541 3.570 3.576 3.641 3.648 3.660 3.702 + 3.731 3.758 3.798 3.851 3.863 3.880 3.898 3.933 + 3.941 3.972 3.992 4.029 4.060 4.078 4.095 4.128 + 4.136 4.156 4.202 4.250 4.286 4.301 4.327 4.349 + 4.413 4.443 4.464 4.630 4.704 4.722 4.800 4.819 + 4.831 4.907 4.926 4.935 4.943 5.040 5.074 5.084 + 5.141 5.223 5.277 5.294 5.332 5.372 5.381 5.414 + 5.511 5.557 5.668 5.741 5.744 5.792 5.826 5.868 + 6.043 6.071 6.128 6.725 11.669 12.724 13.489 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.480 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.327 0.331 0.366 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.648 0.780 0.787 0.862 0.888 + 0.918 0.933 0.980 1.009 1.017 1.036 1.091 1.099 + 1.107 1.141 1.161 1.200 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.459 1.513 + 1.555 1.570 1.594 1.626 1.688 1.729 1.814 1.849 + 2.207 2.239 2.298 2.375 2.395 2.476 2.495 2.536 + 2.594 2.638 2.674 2.683 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.979 3.006 3.019 3.038 3.049 + 3.092 3.114 3.153 3.193 3.230 3.253 3.301 3.308 + 3.331 3.348 3.364 3.391 3.429 3.432 3.467 3.487 + 3.502 3.541 3.570 3.576 3.641 3.648 3.660 3.702 + 3.731 3.758 3.798 3.851 3.863 3.880 3.898 3.933 + 3.941 3.972 3.992 4.029 4.060 4.078 4.095 4.128 + 4.136 4.156 4.202 4.250 4.286 4.301 4.327 4.349 + 4.413 4.443 4.464 4.630 4.704 4.722 4.800 4.819 + 4.831 4.907 4.926 4.935 4.943 5.040 5.074 5.084 + 5.141 5.223 5.277 5.294 5.332 5.372 5.381 5.414 + 5.511 5.557 5.668 5.741 5.744 5.792 5.826 5.868 + 6.043 6.071 6.128 6.725 11.669 12.724 13.489 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331618 0.000000 + 2 C -0.120589 0.000000 + 3 N -0.424053 0.000000 + 4 H 0.105622 0.000000 + 5 H 0.100798 0.000000 + 6 H 0.099418 0.000000 + 7 H 0.114993 0.000000 + 8 H 0.113734 0.000000 + 9 H 0.171198 0.000000 + 10 H 0.170496 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0852 Y -0.5504 Z 0.4095 + Tot 1.2838 + Quadrupole Moments (Debye-Ang) + XX -24.4906 XY 2.0743 YY -20.0831 + XZ -0.2294 YZ 0.1194 ZZ -19.1111 + Octopole Moments (Debye-Ang^2) + XXX 3.8454 XXY -3.1869 XYY -1.2629 + YYY -0.4625 XXZ -0.8845 XYZ 0.6448 + YYZ 0.5122 XZZ -2.3087 YZZ 0.4343 + ZZZ 3.3426 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.3789 XXXY 24.3952 XXYY -35.9644 + XYYY 17.4948 YYYY -49.8979 XXXZ 18.6844 + XXYZ -2.5444 XYYZ 4.2067 YYYZ -0.5499 + XXZZ -37.4056 XYZZ 5.8360 YYZZ -18.5627 + XZZZ 16.3438 YZZZ 1.4323 ZZZZ -65.3081 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0015569 -0.0008287 0.0008287 0.0013595 0.0000020 0.0001245 + 2 -0.0011412 -0.0028903 0.0023344 0.0013546 0.0000508 0.0000049 + 3 0.0041515 -0.0018632 0.0009004 -0.0030348 -0.0001450 0.0000169 + 7 8 9 10 + 1 -0.0002064 0.0002423 -0.0000413 0.0000763 + 2 0.0001125 0.0000273 0.0000864 0.0000606 + 3 0.0001099 -0.0001602 0.0000589 -0.0000343 + Max gradient component = 4.151E-03 + RMS gradient = 1.336E-03 + Gradient time: CPU 5.95 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1978066763 -0.3842966985 -0.1553525965 + 2 C -0.1617377269 0.2625024320 -0.4662095837 + 3 N -1.1518197126 0.2230837206 0.6081974190 + 4 H 1.2800181106 -1.3861968976 -0.5751223857 + 5 H 1.3581070508 -0.4395534786 0.9208436260 + 6 H 2.0185128948 0.1948395864 -0.5799381886 + 7 H -0.6066993162 -0.1986154830 -1.3479891234 + 8 H -0.0153364802 1.3127577292 -0.7206384819 + 9 H -1.3238176122 -0.7348477123 0.8904153208 + 10 H -0.7910370313 0.6987243345 1.4261517346 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148834934 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 100.000 100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013835 0.044998 0.071941 0.073465 0.079356 0.081647 + 0.115075 0.130379 0.157245 0.159990 0.160051 0.160262 + 0.180461 0.226797 0.293134 0.346265 0.347121 0.347705 + 0.348361 0.351440 0.376563 0.454044 0.457552 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000245 + Step Taken. Stepsize is 0.005124 + + Maximum Tolerance Cnvgd? + Gradient 0.000319 0.000300 NO + Displacement 0.002587 0.001200 NO + Energy change -0.000036 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006018 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1978130896 -0.3838623364 -0.1550790087 + 2 C -0.1617786282 0.2625567138 -0.4665162412 + 3 N -1.1515374295 0.2230690583 0.6081957864 + 4 H 1.2786112962 -1.3858662006 -0.5750741467 + 5 H 1.3580487983 -0.4400152857 0.9212598405 + 6 H 2.0186483775 0.1943772284 -0.5801047724 + 7 H -0.6051443676 -0.1990686430 -1.3488744608 + 8 H -0.0168765686 1.3131283747 -0.7200704306 + 9 H -1.3231496746 -0.7348637758 0.8906243508 + 10 H -0.7906380401 0.6989423991 1.4259968233 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7408860909 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537316 + N ( 3) 2.543698 1.461570 + H ( 4) 1.089466 2.191759 3.145540 + H ( 5) 1.089649 2.174720 2.614520 1.771993 + H ( 6) 1.090311 2.184448 3.385699 1.744950 1.758676 + H ( 7) 2.170242 1.090058 2.075300 2.357072 3.010929 2.762263 + H ( 8) 2.162051 1.090407 2.059120 2.997313 2.767291 2.326920 + H ( 9) 2.751718 2.045840 1.013337 3.056344 2.697536 3.767512 + H ( 10) 2.761558 2.041446 1.012671 3.554224 2.483715 3.488713 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740170 + H ( 9) 2.412045 2.914611 + H ( 10) 2.922455 2.362527 1.620491 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000058 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0697280835 3.47E-02 + 2 -134.9323680445 1.34E-02 + 3 -135.0972980735 3.98E-03 + 4 -135.1192219445 2.86E-03 + 5 -135.1485222144 2.87E-04 + 6 -135.1488212350 5.83E-05 + 7 -135.1488359740 8.55E-06 + 8 -135.1488363208 3.12E-06 + 9 -135.1488363583 8.79E-07 + 10 -135.1488363622 1.10E-07 + 11 -135.1488363623 2.67E-08 + 12 -135.1488363621 5.67E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.23 s wall 25.76 s + SCF energy in the final basis set = -135.1488363621 + Total energy in the final basis set = -135.1488363621 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.480 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.327 0.331 0.366 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.648 0.779 0.787 0.862 0.888 + 0.918 0.933 0.980 1.009 1.017 1.036 1.091 1.099 + 1.106 1.141 1.161 1.200 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.459 1.513 + 1.555 1.570 1.594 1.626 1.688 1.729 1.814 1.849 + 2.207 2.239 2.298 2.375 2.395 2.476 2.495 2.536 + 2.594 2.638 2.674 2.684 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.979 3.006 3.019 3.038 3.049 + 3.093 3.113 3.153 3.193 3.230 3.253 3.301 3.307 + 3.331 3.348 3.364 3.391 3.429 3.432 3.467 3.487 + 3.502 3.541 3.570 3.576 3.640 3.648 3.660 3.702 + 3.732 3.757 3.798 3.851 3.863 3.880 3.898 3.933 + 3.940 3.972 3.992 4.029 4.059 4.078 4.095 4.128 + 4.136 4.156 4.202 4.250 4.285 4.301 4.327 4.349 + 4.413 4.443 4.464 4.631 4.704 4.723 4.800 4.819 + 4.831 4.907 4.926 4.935 4.944 5.040 5.074 5.083 + 5.141 5.223 5.277 5.294 5.332 5.372 5.381 5.414 + 5.511 5.557 5.668 5.742 5.744 5.791 5.825 5.868 + 6.042 6.071 6.128 6.725 11.670 12.724 13.489 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.480 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.327 0.331 0.366 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.648 0.779 0.787 0.862 0.888 + 0.918 0.933 0.980 1.009 1.017 1.036 1.091 1.099 + 1.106 1.141 1.161 1.200 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.459 1.513 + 1.555 1.570 1.594 1.626 1.688 1.729 1.814 1.849 + 2.207 2.239 2.298 2.375 2.395 2.476 2.495 2.536 + 2.594 2.638 2.674 2.684 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.979 3.006 3.019 3.038 3.049 + 3.093 3.113 3.153 3.193 3.230 3.253 3.301 3.307 + 3.331 3.348 3.364 3.391 3.429 3.432 3.467 3.487 + 3.502 3.541 3.570 3.576 3.640 3.648 3.660 3.702 + 3.732 3.757 3.798 3.851 3.863 3.880 3.898 3.933 + 3.940 3.972 3.992 4.029 4.059 4.078 4.095 4.128 + 4.136 4.156 4.202 4.250 4.285 4.301 4.327 4.349 + 4.413 4.443 4.464 4.631 4.704 4.723 4.800 4.819 + 4.831 4.907 4.926 4.935 4.944 5.040 5.074 5.083 + 5.141 5.223 5.277 5.294 5.332 5.372 5.381 5.414 + 5.511 5.557 5.668 5.742 5.744 5.791 5.825 5.868 + 6.042 6.071 6.128 6.725 11.670 12.724 13.489 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331592 0.000000 + 2 C -0.120592 0.000000 + 3 N -0.424058 0.000000 + 4 H 0.105508 0.000000 + 5 H 0.100783 0.000000 + 6 H 0.099531 0.000000 + 7 H 0.114968 0.000000 + 8 H 0.113765 0.000000 + 9 H 0.171118 0.000000 + 10 H 0.170569 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0856 Y -0.5501 Z 0.4089 + Tot 1.2838 + Quadrupole Moments (Debye-Ang) + XX -24.4950 XY 2.0722 YY -20.0826 + XZ -0.2287 YZ 0.1204 ZZ -19.1087 + Octopole Moments (Debye-Ang^2) + XXX 3.8481 XXY -3.1822 XYY -1.2702 + YYY -0.4629 XXZ -0.8858 XYZ 0.6430 + YYZ 0.5147 XZZ -2.3065 YZZ 0.4296 + ZZZ 3.3397 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.3282 XXXY 24.3887 XXYY -35.9637 + XYYY 17.4905 YYYY -49.8918 XXXZ 18.6719 + XXYZ -2.5469 XYYZ 4.2085 YYYZ -0.5467 + XXZZ -37.4027 XYZZ 5.8330 YYZZ -18.5644 + XZZZ 16.3312 YZZZ 1.4386 ZZZZ -65.3143 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0014204 -0.0009132 0.0009521 0.0012653 0.0000168 0.0000287 + 2 -0.0009169 -0.0030065 0.0024869 0.0013311 -0.0000352 -0.0000836 + 3 0.0041304 -0.0020655 0.0009723 -0.0030604 -0.0000178 0.0000193 + 7 8 9 10 + 1 -0.0000544 0.0000838 -0.0000250 0.0000661 + 2 0.0000598 0.0000084 0.0000904 0.0000655 + 3 0.0000052 -0.0000355 0.0000359 0.0000161 + Max gradient component = 4.130E-03 + RMS gradient = 1.352E-03 + Gradient time: CPU 5.98 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1978130896 -0.3838623364 -0.1550790087 + 2 C -0.1617786282 0.2625567138 -0.4665162412 + 3 N -1.1515374295 0.2230690583 0.6081957864 + 4 H 1.2786112962 -1.3858662006 -0.5750741467 + 5 H 1.3580487983 -0.4400152857 0.9212598405 + 6 H 2.0186483775 0.1943772284 -0.5801047724 + 7 H -0.6051443676 -0.1990686430 -1.3488744608 + 8 H -0.0168765686 1.3131283747 -0.7200704306 + 9 H -1.3231496746 -0.7348637758 0.8906243508 + 10 H -0.7906380401 0.6989423991 1.4259968233 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148836362 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 100.000 100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013401 0.044554 0.062908 0.071974 0.075852 0.081605 + 0.115130 0.135534 0.157890 0.159972 0.160142 0.160719 + 0.180936 0.227997 0.293511 0.345168 0.347039 0.347691 + 0.348351 0.355427 0.376338 0.454051 0.457541 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002264 + + Maximum Tolerance Cnvgd? + Gradient 0.000057 0.000300 YES + Displacement 0.001307 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.001700 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1978496121 -0.3837382205 -0.1549040752 + 2 C -0.1617982662 0.2625001709 -0.4665580351 + 3 N -1.1515490768 0.2230743954 0.6081431643 + 4 H 1.2784402902 -1.3858165974 -0.5748523004 + 5 H 1.3581870163 -0.4398845510 0.9214066147 + 6 H 2.0185373327 0.1941888228 -0.5805707609 + 7 H -0.6048683482 -0.1990781974 -1.3490563461 + 8 H -0.0170285459 1.3131824657 -0.7197012335 + 9 H -1.3232944012 -0.7348493618 0.8905040852 + 10 H -0.7904787600 0.6988186061 1.4259466277 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7415960049 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537334 + N ( 3) 2.543646 1.461555 + H ( 4) 1.089501 2.191566 3.145291 + H ( 5) 1.089635 2.174890 2.614656 1.771987 + H ( 6) 1.090284 2.184383 3.385753 1.744762 1.758991 + H ( 7) 2.170228 1.090032 2.075501 2.356818 3.011076 2.761790 + H ( 8) 2.162051 1.090400 2.058797 2.997302 2.767254 2.327022 + H ( 9) 2.751786 2.045824 1.013332 3.056150 2.697833 3.767627 + H ( 10) 2.761244 2.041369 1.012673 3.553776 2.483540 3.488744 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740280 + H ( 9) 2.412223 2.914365 + H ( 10) 2.922552 2.362091 1.620492 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000058 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.52E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0697635243 3.47E-02 + 2 -134.9323727064 1.34E-02 + 3 -135.0973004626 3.98E-03 + 4 -135.1192227799 2.86E-03 + 5 -135.1485222810 2.87E-04 + 6 -135.1488213334 5.82E-05 + 7 -135.1488360703 8.55E-06 + 8 -135.1488364170 3.12E-06 + 9 -135.1488364545 8.79E-07 + 10 -135.1488364584 1.10E-07 + 11 -135.1488364585 2.66E-08 + 12 -135.1488364583 5.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.27 s wall 25.58 s + SCF energy in the final basis set = -135.1488364583 + Total energy in the final basis set = -135.1488364583 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.480 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.327 0.331 0.366 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.648 0.779 0.787 0.862 0.888 + 0.918 0.933 0.980 1.009 1.017 1.036 1.091 1.099 + 1.106 1.141 1.161 1.200 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.459 1.513 + 1.555 1.570 1.595 1.626 1.688 1.729 1.814 1.849 + 2.207 2.239 2.298 2.375 2.395 2.476 2.495 2.536 + 2.594 2.638 2.674 2.684 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.978 3.006 3.019 3.038 3.049 + 3.093 3.113 3.153 3.193 3.230 3.253 3.301 3.307 + 3.331 3.348 3.364 3.391 3.429 3.432 3.467 3.487 + 3.502 3.541 3.570 3.576 3.640 3.648 3.660 3.702 + 3.731 3.757 3.798 3.851 3.863 3.880 3.898 3.933 + 3.940 3.972 3.992 4.029 4.059 4.078 4.095 4.128 + 4.136 4.156 4.202 4.250 4.285 4.300 4.327 4.349 + 4.413 4.443 4.465 4.631 4.704 4.723 4.800 4.819 + 4.831 4.907 4.926 4.934 4.944 5.040 5.075 5.083 + 5.141 5.223 5.277 5.294 5.332 5.372 5.381 5.414 + 5.511 5.557 5.668 5.742 5.744 5.791 5.825 5.868 + 6.042 6.071 6.128 6.725 11.671 12.724 13.489 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.480 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.327 0.331 0.366 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.648 0.779 0.787 0.862 0.888 + 0.918 0.933 0.980 1.009 1.017 1.036 1.091 1.099 + 1.106 1.141 1.161 1.200 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.459 1.513 + 1.555 1.570 1.595 1.626 1.688 1.729 1.814 1.849 + 2.207 2.239 2.298 2.375 2.395 2.476 2.495 2.536 + 2.594 2.638 2.674 2.684 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.978 3.006 3.019 3.038 3.049 + 3.093 3.113 3.153 3.193 3.230 3.253 3.301 3.307 + 3.331 3.348 3.364 3.391 3.429 3.432 3.467 3.487 + 3.502 3.541 3.570 3.576 3.640 3.648 3.660 3.702 + 3.731 3.757 3.798 3.851 3.863 3.880 3.898 3.933 + 3.940 3.972 3.992 4.029 4.059 4.078 4.095 4.128 + 4.136 4.156 4.202 4.250 4.285 4.300 4.327 4.349 + 4.413 4.443 4.465 4.631 4.704 4.723 4.800 4.819 + 4.831 4.907 4.926 4.934 4.944 5.040 5.075 5.083 + 5.141 5.223 5.277 5.294 5.332 5.372 5.381 5.414 + 5.511 5.557 5.668 5.742 5.744 5.791 5.825 5.868 + 6.042 6.071 6.128 6.725 11.671 12.724 13.489 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331559 0.000000 + 2 C -0.120614 0.000000 + 3 N -0.424053 0.000000 + 4 H 0.105457 0.000000 + 5 H 0.100806 0.000000 + 6 H 0.099536 0.000000 + 7 H 0.114990 0.000000 + 8 H 0.113756 0.000000 + 9 H 0.171101 0.000000 + 10 H 0.170579 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0855 Y -0.5504 Z 0.4087 + Tot 1.2839 + Quadrupole Moments (Debye-Ang) + XX -24.4954 XY 2.0724 YY -20.0836 + XZ -0.2286 YZ 0.1206 ZZ -19.1079 + Octopole Moments (Debye-Ang^2) + XXX 3.8465 XXY -3.1837 XYY -1.2711 + YYY -0.4632 XXZ -0.8875 XYZ 0.6428 + YYZ 0.5149 XZZ -2.3044 YZZ 0.4282 + ZZZ 3.3375 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.3300 XXXY 24.3874 XXYY -35.9656 + XYYY 17.4902 YYYY -49.8895 XXXZ 18.6650 + XXYZ -2.5484 XYYZ 4.2090 YYYZ -0.5459 + XXZZ -37.4003 XYZZ 5.8328 YYZZ -18.5653 + XZZZ 16.3282 YZZZ 1.4400 ZZZZ -65.3093 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0013770 -0.0009564 0.0009754 0.0012608 0.0000053 0.0000080 + 2 -0.0008402 -0.0030707 0.0025240 0.0013282 -0.0000640 -0.0001100 + 3 0.0042181 -0.0021379 0.0009789 -0.0030825 -0.0000143 -0.0000159 + 7 8 9 10 + 1 -0.0000317 0.0000652 -0.0000213 0.0000717 + 2 0.0000590 0.0000115 0.0000963 0.0000658 + 3 0.0000036 0.0000064 0.0000274 0.0000162 + Max gradient component = 4.218E-03 + RMS gradient = 1.372E-03 + Gradient time: CPU 6.02 s wall 6.31 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1978496121 -0.3837382205 -0.1549040752 + 2 C -0.1617982662 0.2625001709 -0.4665580351 + 3 N -1.1515490768 0.2230743954 0.6081431643 + 4 H 1.2784402902 -1.3858165974 -0.5748523004 + 5 H 1.3581870163 -0.4398845510 0.9214066147 + 6 H 2.0185373327 0.1941888228 -0.5805707609 + 7 H -0.6048683482 -0.1990781974 -1.3490563461 + 8 H -0.0170285459 1.3131824657 -0.7197012335 + 9 H -1.3232944012 -0.7348493618 0.8905040852 + 10 H -0.7904787600 0.6988186061 1.4259466277 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148836458 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 100.000 100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013341 0.040083 0.056619 0.071975 0.075288 0.081604 + 0.115237 0.140104 0.158789 0.159057 0.160221 0.161156 + 0.182174 0.228695 0.293050 0.344529 0.347074 0.347695 + 0.348440 0.354574 0.380948 0.454294 0.457857 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.000569 + + Maximum Tolerance Cnvgd? + Gradient 0.000022 0.000300 YES + Displacement 0.000299 0.001200 YES + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537334 + N ( 3) 2.543646 1.461555 + H ( 4) 1.089501 2.191566 3.145291 + H ( 5) 1.089635 2.174890 2.614656 1.771987 + H ( 6) 1.090284 2.184383 3.385753 1.744762 1.758991 + H ( 7) 2.170228 1.090032 2.075501 2.356818 3.011076 2.761790 + H ( 8) 2.162051 1.090400 2.058797 2.997302 2.767254 2.327022 + H ( 9) 2.751786 2.045824 1.013332 3.056150 2.697833 3.767627 + H ( 10) 2.761244 2.041369 1.012673 3.553776 2.483540 3.488744 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740280 + H ( 9) 2.412223 2.914365 + H ( 10) 2.922552 2.362091 1.620492 + + Final energy is -135.148836458264 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1978496121 -0.3837382205 -0.1549040752 + 2 C -0.1617982662 0.2625001709 -0.4665580351 + 3 N -1.1515490768 0.2230743954 0.6081431643 + 4 H 1.2784402902 -1.3858165974 -0.5748523004 + 5 H 1.3581870163 -0.4398845510 0.9214066147 + 6 H 2.0185373327 0.1941888228 -0.5805707609 + 7 H -0.6048683482 -0.1990781974 -1.3490563461 + 8 H -0.0170285459 1.3131824657 -0.7197012335 + 9 H -1.3232944012 -0.7348493618 0.8905040852 + 10 H -0.7904787600 0.6988186061 1.4259466277 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090032 +H 1 1.090400 2 105.904859 +N 1 1.461555 2 107.976827 3 -113.939479 0 +H 4 1.012673 1 109.858011 2 176.382222 0 +H 4 1.013332 1 110.191954 2 -66.908474 0 +C 1 1.537334 2 110.219418 3 118.412784 0 +H 7 1.089501 1 111.957188 2 23.070878 0 +H 7 1.089635 1 110.612470 2 144.610968 0 +H 7 1.090284 1 111.331203 2 -95.818864 0 +$end + +PES scan, value: 100.0000 energy: -135.1488364583 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537334 + N ( 3) 2.543646 1.461555 + H ( 4) 1.089501 2.191566 3.145291 + H ( 5) 1.089635 2.174890 2.614656 1.771987 + H ( 6) 1.090284 2.184383 3.385753 1.744762 1.758991 + H ( 7) 2.170228 1.090032 2.075501 2.356818 3.011076 2.761790 + H ( 8) 2.162051 1.090400 2.058797 2.997302 2.767254 2.327022 + H ( 9) 2.751786 2.045824 1.013332 3.056150 2.697833 3.767627 + H ( 10) 2.761244 2.041369 1.012673 3.553776 2.483540 3.488744 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740280 + H ( 9) 2.412223 2.914365 + H ( 10) 2.922552 2.362091 1.620492 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000058 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0697635300 3.47E-02 + 2 -134.9323727121 1.34E-02 + 3 -135.0973004684 3.98E-03 + 4 -135.1192227856 2.86E-03 + 5 -135.1485222867 2.87E-04 + 6 -135.1488213391 5.82E-05 + 7 -135.1488360761 8.55E-06 + 8 -135.1488364228 3.12E-06 + 9 -135.1488364602 8.79E-07 + 10 -135.1488364642 1.10E-07 + 11 -135.1488364642 2.66E-08 + 12 -135.1488364640 5.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 24.63 s + SCF energy in the final basis set = -135.1488364640 + Total energy in the final basis set = -135.1488364640 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.480 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.327 0.331 0.366 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.648 0.779 0.787 0.862 0.888 + 0.918 0.933 0.980 1.009 1.017 1.036 1.091 1.099 + 1.106 1.141 1.161 1.200 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.459 1.513 + 1.555 1.570 1.595 1.626 1.688 1.729 1.814 1.849 + 2.207 2.239 2.298 2.375 2.395 2.476 2.495 2.536 + 2.594 2.638 2.674 2.684 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.978 3.006 3.019 3.038 3.049 + 3.093 3.113 3.153 3.193 3.230 3.253 3.301 3.307 + 3.331 3.348 3.364 3.391 3.429 3.432 3.467 3.487 + 3.502 3.541 3.570 3.576 3.640 3.648 3.660 3.702 + 3.731 3.757 3.798 3.851 3.863 3.880 3.898 3.933 + 3.940 3.972 3.992 4.029 4.059 4.078 4.095 4.128 + 4.136 4.156 4.202 4.250 4.285 4.300 4.327 4.349 + 4.413 4.443 4.465 4.631 4.704 4.723 4.800 4.819 + 4.831 4.907 4.926 4.934 4.944 5.040 5.075 5.083 + 5.141 5.223 5.277 5.294 5.332 5.372 5.381 5.414 + 5.511 5.557 5.668 5.742 5.744 5.791 5.825 5.868 + 6.042 6.071 6.128 6.725 11.671 12.724 13.489 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.480 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.327 0.331 0.366 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.648 0.779 0.787 0.862 0.888 + 0.918 0.933 0.980 1.009 1.017 1.036 1.091 1.099 + 1.106 1.141 1.161 1.200 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.459 1.513 + 1.555 1.570 1.595 1.626 1.688 1.729 1.814 1.849 + 2.207 2.239 2.298 2.375 2.395 2.476 2.495 2.536 + 2.594 2.638 2.674 2.684 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.978 3.006 3.019 3.038 3.049 + 3.093 3.113 3.153 3.193 3.230 3.253 3.301 3.307 + 3.331 3.348 3.364 3.391 3.429 3.432 3.467 3.487 + 3.502 3.541 3.570 3.576 3.640 3.648 3.660 3.702 + 3.731 3.757 3.798 3.851 3.863 3.880 3.898 3.933 + 3.940 3.972 3.992 4.029 4.059 4.078 4.095 4.128 + 4.136 4.156 4.202 4.250 4.285 4.300 4.327 4.349 + 4.413 4.443 4.465 4.631 4.704 4.723 4.800 4.819 + 4.831 4.907 4.926 4.934 4.944 5.040 5.075 5.083 + 5.141 5.223 5.277 5.294 5.332 5.372 5.381 5.414 + 5.511 5.557 5.668 5.742 5.744 5.791 5.825 5.868 + 6.042 6.071 6.128 6.725 11.671 12.724 13.489 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331559 0.000000 + 2 C -0.120614 0.000000 + 3 N -0.424053 0.000000 + 4 H 0.105457 0.000000 + 5 H 0.100806 0.000000 + 6 H 0.099536 0.000000 + 7 H 0.114990 0.000000 + 8 H 0.113756 0.000000 + 9 H 0.171101 0.000000 + 10 H 0.170579 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0855 Y -0.5504 Z 0.4087 + Tot 1.2839 + Quadrupole Moments (Debye-Ang) + XX -24.4954 XY 2.0724 YY -20.0836 + XZ -0.2286 YZ 0.1206 ZZ -19.1079 + Octopole Moments (Debye-Ang^2) + XXX 3.8465 XXY -3.1837 XYY -1.2711 + YYY -0.4632 XXZ -0.8875 XYZ 0.6428 + YYZ 0.5149 XZZ -2.3044 YZZ 0.4282 + ZZZ 3.3375 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.3300 XXXY 24.3874 XXYY -35.9656 + XYYY 17.4902 YYYY -49.8895 XXXZ 18.6650 + XXYZ -2.5484 XYYZ 4.2090 YYYZ -0.5459 + XXZZ -37.4003 XYZZ 5.8328 YYZZ -18.5653 + XZZZ 16.3282 YZZZ 1.4400 ZZZZ -65.3093 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0013770 -0.0009564 0.0009754 0.0012608 0.0000053 0.0000080 + 2 -0.0008402 -0.0030707 0.0025240 0.0013282 -0.0000640 -0.0001100 + 3 0.0042181 -0.0021379 0.0009789 -0.0030825 -0.0000143 -0.0000159 + 7 8 9 10 + 1 -0.0000317 0.0000652 -0.0000213 0.0000717 + 2 0.0000590 0.0000115 0.0000963 0.0000658 + 3 0.0000036 0.0000064 0.0000274 0.0000162 + Max gradient component = 4.218E-03 + RMS gradient = 1.372E-03 + Gradient time: CPU 6.04 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1978496121 -0.3837382205 -0.1549040752 + 2 C -0.1617982662 0.2625001709 -0.4665580351 + 3 N -1.1515490768 0.2230743954 0.6081431643 + 4 H 1.2784402902 -1.3858165974 -0.5748523004 + 5 H 1.3581870163 -0.4398845510 0.9214066147 + 6 H 2.0185373327 0.1941888228 -0.5805707609 + 7 H -0.6048683482 -0.1990781974 -1.3490563461 + 8 H -0.0170285459 1.3131824657 -0.7197012335 + 9 H -1.3232944012 -0.7348493618 0.8905040852 + 10 H -0.7904787600 0.6988186061 1.4259466277 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148836464 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 100.000 110.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053827 0.071913 0.075143 0.081077 + 0.082938 0.115247 0.136522 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220092 0.287564 0.347664 0.347798 + 0.348090 0.348548 0.348704 0.367703 0.454191 0.455279 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01689662 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01322786 + Step Taken. Stepsize is 0.171914 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171914 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.290659 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1894736786 -0.4023105199 -0.1372014784 + 2 C -0.1723966574 0.2274645153 -0.4720461470 + 3 N -1.1528979867 0.2448428487 0.6116982553 + 4 H 1.3331872698 -1.3539638973 -0.6478219703 + 5 H 1.3590764672 -0.4815057827 0.9362215527 + 6 H 1.9861847531 0.2156342156 -0.5520731071 + 7 H -0.5875973153 -0.2202620382 -1.3749869805 + 8 H -0.0318030145 1.2847687242 -0.6986000029 + 9 H -1.3474492216 -0.6998034598 0.9225696794 + 10 H -0.7717811201 0.7335329270 1.4125979394 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7295322488 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537345 + N ( 3) 2.542905 1.461570 + H ( 4) 1.089510 2.190570 3.212973 + H ( 5) 1.089621 2.198014 2.634941 1.808604 + H ( 6) 1.090286 2.160097 3.347993 1.702707 1.759059 + H ( 7) 2.173301 1.090024 2.117264 2.345946 3.033063 2.737069 + H ( 8) 2.157063 1.090406 2.013748 2.971311 2.779733 2.288404 + H ( 9) 2.765428 2.045856 1.013335 3.174881 2.715349 3.758419 + H ( 10) 2.745640 2.041384 1.012674 3.610244 2.498761 3.425570 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741127 + H ( 9) 2.467003 2.880563 + H ( 10) 2.951996 2.304037 1.620486 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17786 function pairs ( 22276 Cartesian) + Smallest overlap matrix eigenvalue = 7.20E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0718718817 3.47E-02 + 2 -134.9299596934 1.34E-02 + 3 -135.0947168498 3.97E-03 + 4 -135.1165919973 2.86E-03 + 5 -135.1459005141 2.83E-04 + 6 -135.1461922932 5.88E-05 + 7 -135.1462072814 8.56E-06 + 8 -135.1462076303 3.01E-06 + 9 -135.1462076651 8.93E-07 + 10 -135.1462076691 1.13E-07 + 11 -135.1462076692 2.69E-08 + 12 -135.1462076690 5.45E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.33 s + SCF energy in the final basis set = -135.1462076690 + Total energy in the final basis set = -135.1462076690 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.568 -0.506 + -0.477 -0.473 -0.426 -0.390 -0.303 + -- Virtual -- + 0.067 0.104 0.113 0.115 0.137 0.155 0.195 0.226 + 0.257 0.298 0.322 0.336 0.368 0.381 0.419 0.450 + 0.466 0.481 0.507 0.508 0.524 0.529 0.534 0.587 + 0.600 0.605 0.619 0.645 0.780 0.788 0.868 0.888 + 0.922 0.942 0.975 1.008 1.018 1.035 1.089 1.100 + 1.105 1.135 1.150 1.180 1.226 1.240 1.284 1.294 + 1.312 1.333 1.348 1.369 1.391 1.407 1.461 1.526 + 1.549 1.577 1.593 1.626 1.689 1.726 1.802 1.846 + 2.197 2.237 2.295 2.383 2.401 2.478 2.488 2.541 + 2.586 2.631 2.680 2.699 2.799 2.810 2.840 2.859 + 2.881 2.934 2.950 2.970 3.005 3.018 3.047 3.059 + 3.098 3.110 3.156 3.189 3.224 3.255 3.289 3.310 + 3.334 3.350 3.377 3.382 3.424 3.435 3.461 3.489 + 3.502 3.545 3.569 3.584 3.626 3.649 3.664 3.695 + 3.726 3.754 3.804 3.851 3.867 3.882 3.893 3.915 + 3.947 3.974 3.989 4.021 4.060 4.076 4.080 4.125 + 4.141 4.166 4.196 4.259 4.277 4.298 4.328 4.359 + 4.416 4.442 4.463 4.608 4.700 4.738 4.771 4.830 + 4.836 4.911 4.921 4.938 4.970 5.042 5.053 5.089 + 5.148 5.217 5.264 5.293 5.342 5.368 5.396 5.450 + 5.515 5.562 5.668 5.726 5.751 5.770 5.845 5.869 + 6.037 6.071 6.144 6.724 11.649 12.721 13.498 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.568 -0.506 + -0.477 -0.473 -0.426 -0.390 -0.303 + -- Virtual -- + 0.067 0.104 0.113 0.115 0.137 0.155 0.195 0.226 + 0.257 0.298 0.322 0.336 0.368 0.381 0.419 0.450 + 0.466 0.481 0.507 0.508 0.524 0.529 0.534 0.587 + 0.600 0.605 0.619 0.645 0.780 0.788 0.868 0.888 + 0.922 0.942 0.975 1.008 1.018 1.035 1.089 1.100 + 1.105 1.135 1.150 1.180 1.226 1.240 1.284 1.294 + 1.312 1.333 1.348 1.369 1.391 1.407 1.461 1.526 + 1.549 1.577 1.593 1.626 1.689 1.726 1.802 1.846 + 2.197 2.237 2.295 2.383 2.401 2.478 2.488 2.541 + 2.586 2.631 2.680 2.699 2.799 2.810 2.840 2.859 + 2.881 2.934 2.950 2.970 3.005 3.018 3.047 3.059 + 3.098 3.110 3.156 3.189 3.224 3.255 3.289 3.310 + 3.334 3.350 3.377 3.382 3.424 3.435 3.461 3.489 + 3.502 3.545 3.569 3.584 3.626 3.649 3.664 3.695 + 3.726 3.754 3.804 3.851 3.867 3.882 3.893 3.915 + 3.947 3.974 3.989 4.021 4.060 4.076 4.080 4.125 + 4.141 4.166 4.196 4.259 4.277 4.298 4.328 4.359 + 4.416 4.442 4.463 4.608 4.700 4.738 4.771 4.830 + 4.836 4.911 4.921 4.938 4.970 5.042 5.053 5.089 + 5.148 5.217 5.264 5.293 5.342 5.368 5.396 5.450 + 5.515 5.562 5.668 5.726 5.751 5.770 5.845 5.869 + 6.037 6.071 6.144 6.724 11.649 12.721 13.498 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333187 0.000000 + 2 C -0.121145 0.000000 + 3 N -0.423773 0.000000 + 4 H 0.103063 0.000000 + 5 H 0.105133 0.000000 + 6 H 0.098917 0.000000 + 7 H 0.116998 0.000000 + 8 H 0.112909 0.000000 + 9 H 0.168735 0.000000 + 10 H 0.172350 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0948 Y -0.5430 Z 0.3974 + Tot 1.2851 + Quadrupole Moments (Debye-Ang) + XX -24.4815 XY 2.0672 YY -20.2733 + XZ -0.2455 YZ 0.2376 ZZ -18.9179 + Octopole Moments (Debye-Ang^2) + XXX 3.8954 XXY -3.3083 XYY -1.1262 + YYY 0.2493 XXZ -0.8784 XYZ 0.7939 + YYZ 0.4863 XZZ -2.0711 YZZ 0.3651 + ZZZ 2.9576 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.3481 XXXY 25.2368 XXYY -36.0752 + XYYY 18.5346 YYYY -50.5085 XXXZ 18.4282 + XXYZ -2.7295 XYYZ 4.0647 YYYZ -0.9880 + XXZZ -37.1713 XYZZ 5.9325 YYZZ -18.5029 + XZZZ 16.1596 YZZZ 0.9370 ZZZZ -65.5120 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0055405 -0.0041260 0.0050487 0.0035476 0.0017288 -0.0014658 + 2 -0.0044116 -0.0128964 0.0097782 0.0053779 0.0027496 -0.0024305 + 3 0.0142927 -0.0088074 0.0030201 -0.0084773 0.0014637 -0.0026343 + 7 8 9 10 + 1 0.0035091 -0.0027854 0.0004504 -0.0003670 + 2 0.0013800 0.0005045 0.0000102 -0.0000619 + 3 -0.0034930 0.0045769 -0.0008742 0.0009328 + Max gradient component = 1.429E-02 + RMS gradient = 5.304E-03 + Gradient time: CPU 5.94 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1894736786 -0.4023105199 -0.1372014784 + 2 C -0.1723966574 0.2274645153 -0.4720461470 + 3 N -1.1528979867 0.2448428487 0.6116982553 + 4 H 1.3331872698 -1.3539638973 -0.6478219703 + 5 H 1.3590764672 -0.4815057827 0.9362215527 + 6 H 1.9861847531 0.2156342156 -0.5520731071 + 7 H -0.5875973153 -0.2202620382 -1.3749869805 + 8 H -0.0318030145 1.2847687242 -0.6986000029 + 9 H -1.3474492216 -0.6998034598 0.9225696794 + 10 H -0.7717811201 0.7335329270 1.4125979394 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146207669 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 109.850 110.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.953786 0.045014 0.064200 0.071913 0.075460 0.081168 + 0.083059 0.115248 0.145890 0.160000 0.164609 0.221229 + 0.287976 0.347691 0.347962 0.348270 0.348699 0.350443 + 0.368152 0.454228 0.455389 1.051556 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00006889 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00077174 + Step Taken. Stepsize is 0.090854 + + Maximum Tolerance Cnvgd? + Gradient 0.009458 0.000300 NO + Displacement 0.066430 0.001200 NO + Energy change 0.002629 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.078220 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1927604740 -0.4008167403 -0.1414004949 + 2 C -0.1722994677 0.2286834979 -0.4704190146 + 3 N -1.1558722101 0.2436954240 0.6121150216 + 4 H 1.3438695937 -1.3498056322 -0.6555563655 + 5 H 1.3518635735 -0.4942796848 0.9307045569 + 6 H 1.9941102320 0.2255262952 -0.5386612539 + 7 H -0.6042565007 -0.2237310177 -1.3616749639 + 8 H -0.0211030481 1.2819623420 -0.7130547305 + 9 H -1.3528458045 -0.6986879199 0.9292281880 + 10 H -0.7722299889 0.7358509687 1.4090767975 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6593398319 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.538802 + N ( 3) 2.549364 1.462710 + H ( 4) 1.089849 2.196514 3.224119 + H ( 5) 1.087869 2.192920 2.633409 1.802280 + H ( 6) 1.091917 2.167487 3.353656 1.708259 1.757736 + H ( 7) 2.179380 1.088854 2.102050 2.358356 3.025658 2.762371 + H ( 8) 2.152208 1.091388 2.030215 2.965242 2.782448 2.282007 + H ( 9) 2.777604 2.052491 1.013630 3.194960 2.712423 3.769746 + H ( 10) 2.749033 2.037067 1.012199 3.618087 2.500767 3.421513 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740083 + H ( 9) 2.456462 2.897172 + H ( 10) 2.937019 2.316435 1.620269 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17783 function pairs ( 22273 Cartesian) + Smallest overlap matrix eigenvalue = 7.19E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0678296123 3.46E-02 + 2 -134.9302322880 1.34E-02 + 3 -135.0952862899 3.97E-03 + 4 -135.1171726971 2.86E-03 + 5 -135.1464392461 2.85E-04 + 6 -135.1467341399 5.86E-05 + 7 -135.1467490512 8.57E-06 + 8 -135.1467494007 3.05E-06 + 9 -135.1467494363 8.89E-07 + 10 -135.1467494403 1.13E-07 + 11 -135.1467494404 2.70E-08 + 12 -135.1467494402 5.57E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.06 s wall 25.34 s + SCF energy in the final basis set = -135.1467494402 + Total energy in the final basis set = -135.1467494402 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.822 -0.695 -0.568 -0.505 + -0.478 -0.473 -0.425 -0.391 -0.304 + -- Virtual -- + 0.067 0.105 0.113 0.115 0.137 0.155 0.196 0.226 + 0.258 0.300 0.321 0.337 0.367 0.382 0.417 0.450 + 0.465 0.480 0.507 0.509 0.523 0.528 0.534 0.586 + 0.600 0.604 0.618 0.645 0.783 0.790 0.870 0.884 + 0.925 0.943 0.974 1.006 1.018 1.036 1.088 1.100 + 1.106 1.133 1.151 1.177 1.228 1.240 1.285 1.295 + 1.314 1.334 1.345 1.369 1.389 1.407 1.459 1.526 + 1.547 1.575 1.593 1.625 1.689 1.726 1.803 1.847 + 2.199 2.236 2.293 2.381 2.399 2.479 2.490 2.541 + 2.585 2.632 2.679 2.694 2.800 2.808 2.839 2.860 + 2.882 2.938 2.948 2.970 3.003 3.017 3.048 3.057 + 3.094 3.110 3.157 3.188 3.227 3.255 3.294 3.309 + 3.333 3.346 3.376 3.382 3.424 3.436 3.465 3.486 + 3.503 3.543 3.573 3.577 3.624 3.647 3.660 3.694 + 3.725 3.754 3.803 3.854 3.866 3.881 3.891 3.917 + 3.945 3.971 3.988 4.020 4.059 4.075 4.084 4.125 + 4.139 4.167 4.196 4.260 4.279 4.299 4.327 4.359 + 4.417 4.442 4.461 4.605 4.703 4.733 4.776 4.830 + 4.834 4.906 4.927 4.938 4.961 5.041 5.053 5.081 + 5.145 5.218 5.268 5.293 5.340 5.366 5.394 5.446 + 5.516 5.563 5.666 5.730 5.748 5.772 5.841 5.868 + 6.038 6.069 6.138 6.723 11.624 12.713 13.505 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.822 -0.695 -0.568 -0.505 + -0.478 -0.473 -0.425 -0.391 -0.304 + -- Virtual -- + 0.067 0.105 0.113 0.115 0.137 0.155 0.196 0.226 + 0.258 0.300 0.321 0.337 0.367 0.382 0.417 0.450 + 0.465 0.480 0.507 0.509 0.523 0.528 0.534 0.586 + 0.600 0.604 0.618 0.645 0.783 0.790 0.870 0.884 + 0.925 0.943 0.974 1.006 1.018 1.036 1.088 1.100 + 1.106 1.133 1.151 1.177 1.228 1.240 1.285 1.295 + 1.314 1.334 1.345 1.369 1.389 1.407 1.459 1.526 + 1.547 1.575 1.593 1.625 1.689 1.726 1.803 1.847 + 2.199 2.236 2.293 2.381 2.399 2.479 2.490 2.541 + 2.585 2.632 2.679 2.694 2.800 2.808 2.839 2.860 + 2.882 2.938 2.948 2.970 3.003 3.017 3.048 3.057 + 3.094 3.110 3.157 3.188 3.227 3.255 3.294 3.309 + 3.333 3.346 3.376 3.382 3.424 3.436 3.465 3.486 + 3.503 3.543 3.573 3.577 3.624 3.647 3.660 3.694 + 3.725 3.754 3.803 3.854 3.866 3.881 3.891 3.917 + 3.945 3.971 3.988 4.020 4.059 4.075 4.084 4.125 + 4.139 4.167 4.196 4.260 4.279 4.299 4.327 4.359 + 4.417 4.442 4.461 4.605 4.703 4.733 4.776 4.830 + 4.834 4.906 4.927 4.938 4.961 5.041 5.053 5.081 + 5.145 5.218 5.268 5.293 5.340 5.366 5.394 5.446 + 5.516 5.563 5.666 5.730 5.748 5.772 5.841 5.868 + 6.038 6.069 6.138 6.723 11.624 12.713 13.505 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333749 0.000000 + 2 C -0.120873 0.000000 + 3 N -0.423915 0.000000 + 4 H 0.103612 0.000000 + 5 H 0.105152 0.000000 + 6 H 0.098701 0.000000 + 7 H 0.117170 0.000000 + 8 H 0.112789 0.000000 + 9 H 0.169861 0.000000 + 10 H 0.171252 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0909 Y -0.5442 Z 0.4045 + Tot 1.2844 + Quadrupole Moments (Debye-Ang) + XX -24.4418 XY 2.0954 YY -20.2596 + XZ -0.2598 YZ 0.1972 ZZ -18.9607 + Octopole Moments (Debye-Ang^2) + XXX 3.8753 XXY -3.3475 XYY -1.0884 + YYY 0.2125 XXZ -0.8658 XYZ 0.7988 + YYZ 0.4895 XZZ -2.1231 YZZ 0.3475 + ZZZ 3.0112 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.9703 XXXY 25.2764 XXYY -36.1338 + XYYY 18.5011 YYYY -50.4712 XXXZ 18.5151 + XXYZ -2.7487 XYYZ 4.0894 YYYZ -1.0080 + XXZZ -37.2929 XYZZ 5.9611 YYZZ -18.4261 + XZZZ 16.3082 YZZZ 0.8581 ZZZZ -65.6303 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0052197 -0.0031624 0.0025656 0.0037319 0.0012574 -0.0002287 + 2 -0.0042855 -0.0106891 0.0069141 0.0047648 0.0026518 -0.0016610 + 3 0.0138394 -0.0072103 0.0025048 -0.0076668 0.0001223 -0.0026758 + 7 8 9 10 + 1 0.0019099 -0.0007394 -0.0002968 0.0001822 + 2 0.0017443 0.0008543 -0.0000879 -0.0002058 + 3 -0.0018311 0.0029695 0.0000648 -0.0001168 + Max gradient component = 1.384E-02 + RMS gradient = 4.503E-03 + Gradient time: CPU 5.94 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1927604740 -0.4008167403 -0.1414004949 + 2 C -0.1722994677 0.2286834979 -0.4704190146 + 3 N -1.1558722101 0.2436954240 0.6121150216 + 4 H 1.3438695937 -1.3498056322 -0.6555563655 + 5 H 1.3518635735 -0.4942796848 0.9307045569 + 6 H 1.9941102320 0.2255262952 -0.5386612539 + 7 H -0.6042565007 -0.2237310177 -1.3616749639 + 8 H -0.0211030481 1.2819623420 -0.7130547305 + 9 H -1.3528458045 -0.6986879199 0.9292281880 + 10 H -0.7722299889 0.7358509687 1.4090767975 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146749440 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 110.000 110.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.937416 0.019755 0.045026 0.071913 0.074928 0.081284 + 0.083031 0.115275 0.144270 0.159782 0.160000 0.191376 + 0.233147 0.289141 0.347691 0.347972 0.348306 0.348699 + 0.358772 0.381404 0.454530 0.458584 1.076745 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000003 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00123870 + Step Taken. Stepsize is 0.241928 + + Maximum Tolerance Cnvgd? + Gradient 0.003801 0.000300 NO + Displacement 0.177018 0.001200 NO + Energy change -0.000542 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.197695 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1965895641 -0.3953982525 -0.1530436503 + 2 C -0.1713765434 0.2369965629 -0.4708263966 + 3 N -1.1512056774 0.2447607665 0.6144394243 + 4 H 1.3522480512 -1.3412556657 -0.6721911917 + 5 H 1.3197475238 -0.5366400988 0.9177702286 + 6 H 2.0117449527 0.2481503316 -0.4929208071 + 7 H -0.6329339854 -0.2383986294 -1.3342844148 + 8 H -0.0158217634 1.2796280955 -0.7539270617 + 9 H -1.3288413932 -0.6989996443 0.9373484559 + 10 H -0.7761538758 0.7495540671 1.4079931539 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6467011437 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540208 + N ( 3) 2.551661 1.462165 + H ( 4) 1.090133 2.202921 3.230812 + H ( 5) 1.087088 2.179487 2.609254 1.782257 + H ( 6) 1.092772 2.183262 3.351196 1.730111 1.756361 + H ( 7) 2.183377 1.088391 2.073541 2.365504 2.995607 2.817614 + H ( 8) 2.153303 1.091524 2.057298 2.957588 2.806626 2.289781 + H ( 9) 2.767477 2.049090 1.013168 3.192390 2.653633 3.755300 + H ( 10) 2.763959 2.039224 1.012525 3.637134 2.507472 3.411343 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738404 + H ( 9) 2.420074 2.915373 + H ( 10) 2.918330 2.352229 1.620271 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000059 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17783 function pairs ( 22273 Cartesian) + Smallest overlap matrix eigenvalue = 7.07E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0660025790 3.46E-02 + 2 -134.9309645988 1.34E-02 + 3 -135.0961215805 3.97E-03 + 4 -135.1180163006 2.86E-03 + 5 -135.1472331810 2.86E-04 + 6 -135.1475302305 5.84E-05 + 7 -135.1475450239 8.56E-06 + 8 -135.1475453726 3.08E-06 + 9 -135.1475454091 8.84E-07 + 10 -135.1475454130 1.11E-07 + 11 -135.1475454131 2.69E-08 + 12 -135.1475454129 5.75E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.08 s wall 25.27 s + SCF energy in the final basis set = -135.1475454129 + Total energy in the final basis set = -135.1475454129 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.821 -0.695 -0.567 -0.504 + -0.479 -0.473 -0.423 -0.393 -0.304 + -- Virtual -- + 0.067 0.106 0.113 0.115 0.138 0.153 0.196 0.228 + 0.257 0.303 0.319 0.339 0.366 0.383 0.415 0.451 + 0.465 0.477 0.507 0.510 0.522 0.528 0.533 0.586 + 0.599 0.604 0.615 0.645 0.784 0.798 0.870 0.880 + 0.933 0.949 0.972 1.003 1.017 1.041 1.085 1.100 + 1.106 1.132 1.153 1.169 1.231 1.240 1.288 1.300 + 1.321 1.334 1.342 1.367 1.384 1.407 1.454 1.525 + 1.547 1.567 1.595 1.625 1.690 1.723 1.808 1.846 + 2.206 2.236 2.289 2.376 2.397 2.489 2.495 2.539 + 2.589 2.633 2.677 2.684 2.803 2.809 2.839 2.867 + 2.884 2.943 2.949 2.972 3.002 3.014 3.049 3.055 + 3.091 3.109 3.154 3.192 3.232 3.252 3.301 3.312 + 3.326 3.340 3.370 3.391 3.426 3.436 3.473 3.485 + 3.504 3.541 3.563 3.580 3.629 3.644 3.653 3.691 + 3.730 3.753 3.801 3.860 3.870 3.876 3.893 3.924 + 3.945 3.967 3.983 4.017 4.058 4.075 4.092 4.121 + 4.147 4.170 4.201 4.261 4.282 4.304 4.331 4.353 + 4.422 4.444 4.458 4.605 4.705 4.721 4.795 4.825 + 4.828 4.899 4.937 4.943 4.953 5.034 5.051 5.075 + 5.142 5.226 5.274 5.300 5.338 5.362 5.386 5.434 + 5.516 5.568 5.665 5.737 5.741 5.784 5.833 5.867 + 6.043 6.068 6.131 6.722 11.572 12.719 13.553 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.821 -0.695 -0.567 -0.504 + -0.479 -0.473 -0.423 -0.393 -0.304 + -- Virtual -- + 0.067 0.106 0.113 0.115 0.138 0.153 0.196 0.228 + 0.257 0.303 0.319 0.339 0.366 0.383 0.415 0.451 + 0.465 0.477 0.507 0.510 0.522 0.528 0.533 0.586 + 0.599 0.604 0.615 0.645 0.784 0.798 0.870 0.880 + 0.933 0.949 0.972 1.003 1.017 1.041 1.085 1.100 + 1.106 1.132 1.153 1.169 1.231 1.240 1.288 1.300 + 1.321 1.334 1.342 1.367 1.384 1.407 1.454 1.525 + 1.547 1.567 1.595 1.625 1.690 1.723 1.808 1.846 + 2.206 2.236 2.289 2.376 2.397 2.489 2.495 2.539 + 2.589 2.633 2.677 2.684 2.803 2.809 2.839 2.867 + 2.884 2.943 2.949 2.972 3.002 3.014 3.049 3.055 + 3.091 3.109 3.154 3.192 3.232 3.252 3.301 3.312 + 3.326 3.340 3.370 3.391 3.426 3.436 3.473 3.485 + 3.504 3.541 3.563 3.580 3.629 3.644 3.653 3.691 + 3.730 3.753 3.801 3.860 3.870 3.876 3.893 3.924 + 3.945 3.967 3.983 4.017 4.058 4.075 4.092 4.121 + 4.147 4.170 4.201 4.261 4.282 4.304 4.331 4.353 + 4.422 4.444 4.458 4.605 4.705 4.721 4.795 4.825 + 4.828 4.899 4.937 4.943 4.953 5.034 5.051 5.075 + 5.142 5.226 5.274 5.300 5.338 5.362 5.386 5.434 + 5.516 5.568 5.665 5.737 5.741 5.784 5.833 5.867 + 6.043 6.068 6.131 6.722 11.572 12.719 13.553 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335693 0.000000 + 2 C -0.119249 0.000000 + 3 N -0.423564 0.000000 + 4 H 0.104838 0.000000 + 5 H 0.103865 0.000000 + 6 H 0.099857 0.000000 + 7 H 0.116223 0.000000 + 8 H 0.112934 0.000000 + 9 H 0.170836 0.000000 + 10 H 0.169953 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0898 Y -0.5329 Z 0.4187 + Tot 1.2833 + Quadrupole Moments (Debye-Ang) + XX -24.4587 XY 2.0826 YY -20.1452 + XZ -0.2568 YZ 0.1315 ZZ -19.0634 + Octopole Moments (Debye-Ang^2) + XXX 3.8831 XXY -3.2525 XYY -1.0806 + YYY 0.0085 XXZ -0.8755 XYZ 0.7256 + YYZ 0.5527 XZZ -2.2906 YZZ 0.3236 + ZZZ 3.2283 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.7441 XXXY 25.2189 XXYY -35.9842 + XYYY 18.3379 YYYY -50.4624 XXXZ 18.7913 + XXYZ -2.6738 XYYZ 4.1185 YYYZ -1.0273 + XXZZ -37.5443 XYZZ 5.9327 YYZZ -18.2663 + XZZZ 16.3710 YZZZ 0.7873 ZZZZ -66.0733 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0039648 -0.0015113 0.0001353 0.0029746 0.0003180 0.0010640 + 2 -0.0031430 -0.0057136 0.0022343 0.0026315 0.0016708 -0.0000417 + 3 0.0087933 -0.0029733 0.0006550 -0.0045660 -0.0011169 -0.0016303 + 7 8 9 10 + 1 -0.0004906 0.0013847 -0.0002870 0.0003771 + 2 0.0016076 0.0006439 0.0001083 0.0000020 + 3 0.0004717 0.0003556 0.0002942 -0.0002832 + Max gradient component = 8.793E-03 + RMS gradient = 2.599E-03 + Gradient time: CPU 5.93 s wall 6.24 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1965895641 -0.3953982525 -0.1530436503 + 2 C -0.1713765434 0.2369965629 -0.4708263966 + 3 N -1.1512056774 0.2447607665 0.6144394243 + 4 H 1.3522480512 -1.3412556657 -0.6721911917 + 5 H 1.3197475238 -0.5366400988 0.9177702286 + 6 H 2.0117449527 0.2481503316 -0.4929208071 + 7 H -0.6329339854 -0.2383986294 -1.3342844148 + 8 H -0.0158217634 1.2796280955 -0.7539270617 + 9 H -1.3288413932 -0.6989996443 0.9373484559 + 10 H -0.7761538758 0.7495540671 1.4079931539 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147545413 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 110.000 110.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.909569 0.013107 0.045028 0.071915 0.074771 0.081293 + 0.083217 0.115327 0.150065 0.159950 0.160000 0.161232 + 0.195704 0.237930 0.289387 0.347734 0.347989 0.348308 + 0.348708 0.362738 0.386422 0.454525 0.458585 1.123519 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000358 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00033105 + Step Taken. Stepsize is 0.139310 + + Maximum Tolerance Cnvgd? + Gradient 0.003142 0.000300 NO + Displacement 0.097334 0.001200 NO + Energy change -0.000796 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.124752 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1981755504 -0.3907777630 -0.1592368900 + 2 C -0.1705423203 0.2432722575 -0.4731269429 + 3 N -1.1452564516 0.2461913459 0.6165324363 + 4 H 1.3477954171 -1.3344878205 -0.6833043032 + 5 H 1.2990638395 -0.5662652629 0.9104232434 + 6 H 2.0211215103 0.2585647610 -0.4618509142 + 7 H -0.6363323520 -0.2514202124 -1.3247022785 + 8 H -0.0260053774 1.2810720965 -0.7757125001 + 9 H -1.3073018548 -0.6985829127 0.9445570637 + 10 H -0.7767211080 0.7608310435 1.4067788262 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6660116123 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540758 + N ( 3) 2.549357 1.461996 + H ( 4) 1.089780 2.199739 3.225435 + H ( 5) 1.088645 2.174696 2.592520 1.769889 + H ( 6) 1.091082 2.191746 3.344998 1.743624 1.756374 + H ( 7) 2.177877 1.089432 2.067611 2.349721 2.973327 2.840186 + H ( 8) 2.161884 1.090632 2.064473 2.955845 2.830462 2.309710 + H ( 9) 2.755090 2.046739 1.013142 3.178655 2.609945 3.737983 + H ( 10) 2.771069 2.041902 1.012503 3.643128 2.513252 3.401760 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738511 + H ( 9) 2.408255 2.918918 + H ( 10) 2.916393 2.365902 1.620202 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000059 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.99E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0656777147 3.46E-02 + 2 -134.9312591446 1.34E-02 + 3 -135.0963763328 3.97E-03 + 4 -135.1182408111 2.86E-03 + 5 -135.1474403541 2.86E-04 + 6 -135.1477382169 5.83E-05 + 7 -135.1477529635 8.55E-06 + 8 -135.1477533117 3.09E-06 + 9 -135.1477533485 8.83E-07 + 10 -135.1477533525 1.11E-07 + 11 -135.1477533525 2.68E-08 + 12 -135.1477533523 5.76E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.96 s wall 25.36 s + SCF energy in the final basis set = -135.1477533523 + Total energy in the final basis set = -135.1477533523 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.821 -0.696 -0.567 -0.504 + -0.480 -0.473 -0.421 -0.394 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.138 0.152 0.196 0.229 + 0.256 0.304 0.318 0.340 0.367 0.383 0.414 0.451 + 0.465 0.476 0.508 0.509 0.521 0.529 0.533 0.587 + 0.599 0.604 0.612 0.647 0.784 0.804 0.866 0.880 + 0.938 0.953 0.971 1.001 1.017 1.046 1.083 1.100 + 1.106 1.132 1.154 1.163 1.230 1.240 1.290 1.305 + 1.323 1.335 1.341 1.367 1.383 1.406 1.451 1.522 + 1.550 1.563 1.595 1.626 1.690 1.721 1.813 1.845 + 2.206 2.237 2.288 2.377 2.397 2.495 2.500 2.535 + 2.591 2.633 2.676 2.680 2.803 2.812 2.838 2.870 + 2.885 2.942 2.954 2.973 3.003 3.012 3.050 3.056 + 3.092 3.108 3.151 3.196 3.231 3.252 3.303 3.314 + 3.323 3.341 3.366 3.397 3.427 3.434 3.476 3.485 + 3.504 3.541 3.556 3.582 3.632 3.640 3.651 3.690 + 3.736 3.751 3.800 3.861 3.869 3.876 3.895 3.932 + 3.945 3.964 3.979 4.015 4.060 4.077 4.093 4.119 + 4.153 4.170 4.203 4.261 4.282 4.306 4.335 4.350 + 4.422 4.445 4.457 4.608 4.704 4.716 4.802 4.820 + 4.828 4.897 4.929 4.947 4.964 5.029 5.048 5.079 + 5.141 5.230 5.274 5.307 5.337 5.362 5.382 5.429 + 5.516 5.571 5.665 5.737 5.740 5.791 5.827 5.867 + 6.043 6.068 6.130 6.721 11.546 12.728 13.578 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.821 -0.696 -0.567 -0.504 + -0.480 -0.473 -0.421 -0.394 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.138 0.152 0.196 0.229 + 0.256 0.304 0.318 0.340 0.367 0.383 0.414 0.451 + 0.465 0.476 0.508 0.509 0.521 0.529 0.533 0.587 + 0.599 0.604 0.612 0.647 0.784 0.804 0.866 0.880 + 0.938 0.953 0.971 1.001 1.017 1.046 1.083 1.100 + 1.106 1.132 1.154 1.163 1.230 1.240 1.290 1.305 + 1.323 1.335 1.341 1.367 1.383 1.406 1.451 1.522 + 1.550 1.563 1.595 1.626 1.690 1.721 1.813 1.845 + 2.206 2.237 2.288 2.377 2.397 2.495 2.500 2.535 + 2.591 2.633 2.676 2.680 2.803 2.812 2.838 2.870 + 2.885 2.942 2.954 2.973 3.003 3.012 3.050 3.056 + 3.092 3.108 3.151 3.196 3.231 3.252 3.303 3.314 + 3.323 3.341 3.366 3.397 3.427 3.434 3.476 3.485 + 3.504 3.541 3.556 3.582 3.632 3.640 3.651 3.690 + 3.736 3.751 3.800 3.861 3.869 3.876 3.895 3.932 + 3.945 3.964 3.979 4.015 4.060 4.077 4.093 4.119 + 4.153 4.170 4.203 4.261 4.282 4.306 4.335 4.350 + 4.422 4.445 4.457 4.608 4.704 4.716 4.802 4.820 + 4.828 4.897 4.929 4.947 4.964 5.029 5.048 5.079 + 5.141 5.230 5.274 5.307 5.337 5.362 5.382 5.429 + 5.516 5.571 5.665 5.737 5.740 5.791 5.827 5.867 + 6.043 6.068 6.130 6.721 11.546 12.728 13.578 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336574 0.000000 + 2 C -0.117911 0.000000 + 3 N -0.423347 0.000000 + 4 H 0.105143 0.000000 + 5 H 0.102518 0.000000 + 6 H 0.101378 0.000000 + 7 H 0.114843 0.000000 + 8 H 0.113501 0.000000 + 9 H 0.170686 0.000000 + 10 H 0.169764 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0932 Y -0.5206 Z 0.4235 + Tot 1.2828 + Quadrupole Moments (Debye-Ang) + XX -24.5076 XY 2.0510 YY -20.0559 + XZ -0.2446 YZ 0.1064 ZZ -19.1109 + Octopole Moments (Debye-Ang^2) + XXX 3.8995 XXY -3.1428 XYY -1.1196 + YYY -0.1228 XXZ -0.8572 XYZ 0.6792 + YYZ 0.6019 XZZ -2.3912 YZZ 0.2873 + ZZZ 3.3407 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.0474 XXXY 25.1871 XXYY -35.8450 + XYYY 18.2215 YYYY -50.4605 XXXZ 18.9553 + XXYZ -2.6266 XYYZ 4.1479 YYYZ -1.0325 + XXZZ -37.6897 XYZZ 5.9021 YYZZ -18.1855 + XZZZ 16.3102 YZZZ 0.7730 ZZZZ -66.4388 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0022198 -0.0005928 0.0000811 0.0017305 -0.0000227 0.0006962 + 2 -0.0017300 -0.0025700 0.0010648 0.0015071 0.0006555 0.0000881 + 3 0.0042801 -0.0013330 0.0003846 -0.0025470 -0.0005724 -0.0004657 + 7 8 9 10 + 1 -0.0006941 0.0010254 -0.0001244 0.0001205 + 2 0.0007385 0.0002788 -0.0000104 -0.0000223 + 3 0.0004666 -0.0003335 0.0003150 -0.0001948 + Max gradient component = 4.280E-03 + RMS gradient = 1.318E-03 + Gradient time: CPU 5.90 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1981755504 -0.3907777630 -0.1592368900 + 2 C -0.1705423203 0.2432722575 -0.4731269429 + 3 N -1.1452564516 0.2461913459 0.6165324363 + 4 H 1.3477954171 -1.3344878205 -0.6833043032 + 5 H 1.2990638395 -0.5662652629 0.9104232434 + 6 H 2.0211215103 0.2585647610 -0.4618509142 + 7 H -0.6363323520 -0.2514202124 -1.3247022785 + 8 H -0.0260053774 1.2810720965 -0.7757125001 + 9 H -1.3073018548 -0.6985829127 0.9445570637 + 10 H -0.7767211080 0.7608310435 1.4067788262 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147753352 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 110.000 110.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.874504 0.011841 0.045030 0.071911 0.074380 0.081245 + 0.082923 0.115306 0.143898 0.159473 0.159977 0.160000 + 0.160302 0.186125 0.231244 0.289199 0.347754 0.347910 + 0.348301 0.348709 0.356079 0.376205 0.454525 0.457876 + 1.167372 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000324 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00006359 + Step Taken. Stepsize is 0.046012 + + Maximum Tolerance Cnvgd? + Gradient 0.002880 0.000300 NO + Displacement 0.028412 0.001200 NO + Energy change -0.000208 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.046714 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1991194200 -0.3889920965 -0.1609882223 + 2 C -0.1700800532 0.2451711206 -0.4737151069 + 3 N -1.1430283843 0.2476486222 0.6171363649 + 4 H 1.3431937637 -1.3320121655 -0.6874329710 + 5 H 1.2939853979 -0.5783964850 0.9078658594 + 6 H 2.0235120754 0.2619807414 -0.4516128361 + 7 H -0.6319533264 -0.2579320826 -1.3231761448 + 8 H -0.0342348004 1.2821433522 -0.7804151875 + 9 H -1.2997720504 -0.6973370535 0.9466838326 + 10 H -0.7767451892 0.7661235796 1.4060121522 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6783758397 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540996 + N ( 3) 2.548813 1.461708 + H ( 4) 1.089582 2.196174 3.221573 + H ( 5) 1.089643 2.174975 2.589577 1.765032 + H ( 6) 1.089886 2.193768 3.342067 1.749073 1.756879 + H ( 7) 2.172714 1.089965 2.069208 2.336455 2.964707 2.842785 + H ( 8) 2.167382 1.089876 2.062220 2.956309 2.841843 2.320165 + H ( 9) 2.750722 2.045008 1.013000 3.171501 2.596773 3.730917 + H ( 10) 2.773774 2.042745 1.012573 3.644013 2.518692 3.397995 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738876 + H ( 9) 2.406517 2.915956 + H ( 10) 2.918582 2.366023 1.620573 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000059 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17811 function pairs ( 22312 Cartesian) + Smallest overlap matrix eigenvalue = 6.96E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0662022359 3.46E-02 + 2 -134.9313970369 1.34E-02 + 3 -135.0964536652 3.97E-03 + 4 -135.1182937324 2.86E-03 + 5 -135.1474738453 2.86E-04 + 6 -135.1477721357 5.82E-05 + 7 -135.1477868379 8.54E-06 + 8 -135.1477871853 3.10E-06 + 9 -135.1477872222 8.82E-07 + 10 -135.1477872262 1.11E-07 + 11 -135.1477872262 2.67E-08 + 12 -135.1477872260 5.71E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.21 s wall 25.27 s + SCF energy in the final basis set = -135.1477872260 + Total energy in the final basis set = -135.1477872260 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.367 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.612 0.647 0.784 0.805 0.864 0.881 + 0.940 0.954 0.970 1.000 1.017 1.048 1.083 1.100 + 1.106 1.133 1.154 1.160 1.230 1.240 1.290 1.308 + 1.324 1.336 1.341 1.367 1.383 1.405 1.450 1.520 + 1.551 1.561 1.595 1.627 1.690 1.720 1.814 1.845 + 2.206 2.238 2.287 2.378 2.397 2.496 2.504 2.533 + 2.592 2.633 2.676 2.680 2.803 2.814 2.838 2.871 + 2.886 2.941 2.955 2.974 3.004 3.012 3.050 3.056 + 3.093 3.107 3.150 3.198 3.230 3.251 3.303 3.313 + 3.323 3.342 3.365 3.398 3.427 3.434 3.478 3.485 + 3.504 3.541 3.556 3.583 3.633 3.639 3.651 3.688 + 3.739 3.750 3.800 3.861 3.870 3.876 3.896 3.936 + 3.945 3.963 3.979 4.015 4.061 4.079 4.091 4.119 + 4.154 4.172 4.203 4.262 4.282 4.307 4.336 4.349 + 4.422 4.446 4.457 4.610 4.705 4.715 4.804 4.819 + 4.828 4.896 4.928 4.949 4.969 5.028 5.050 5.080 + 5.142 5.232 5.272 5.308 5.338 5.363 5.381 5.427 + 5.516 5.572 5.666 5.736 5.741 5.793 5.825 5.867 + 6.043 6.068 6.131 6.721 11.542 12.732 13.588 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.367 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.612 0.647 0.784 0.805 0.864 0.881 + 0.940 0.954 0.970 1.000 1.017 1.048 1.083 1.100 + 1.106 1.133 1.154 1.160 1.230 1.240 1.290 1.308 + 1.324 1.336 1.341 1.367 1.383 1.405 1.450 1.520 + 1.551 1.561 1.595 1.627 1.690 1.720 1.814 1.845 + 2.206 2.238 2.287 2.378 2.397 2.496 2.504 2.533 + 2.592 2.633 2.676 2.680 2.803 2.814 2.838 2.871 + 2.886 2.941 2.955 2.974 3.004 3.012 3.050 3.056 + 3.093 3.107 3.150 3.198 3.230 3.251 3.303 3.313 + 3.323 3.342 3.365 3.398 3.427 3.434 3.478 3.485 + 3.504 3.541 3.556 3.583 3.633 3.639 3.651 3.688 + 3.739 3.750 3.800 3.861 3.870 3.876 3.896 3.936 + 3.945 3.963 3.979 4.015 4.061 4.079 4.091 4.119 + 4.154 4.172 4.203 4.262 4.282 4.307 4.336 4.349 + 4.422 4.446 4.457 4.610 4.705 4.715 4.804 4.819 + 4.828 4.896 4.928 4.949 4.969 5.028 5.050 5.080 + 5.142 5.232 5.272 5.308 5.338 5.363 5.381 5.427 + 5.516 5.572 5.666 5.736 5.741 5.793 5.825 5.867 + 6.043 6.068 6.131 6.721 11.542 12.732 13.588 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336686 0.000000 + 2 C -0.117538 0.000000 + 3 N -0.423238 0.000000 + 4 H 0.105028 0.000000 + 5 H 0.101926 0.000000 + 6 H 0.102192 0.000000 + 7 H 0.114142 0.000000 + 8 H 0.113846 0.000000 + 9 H 0.170369 0.000000 + 10 H 0.169959 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0941 Y -0.5161 Z 0.4256 + Tot 1.2824 + Quadrupole Moments (Debye-Ang) + XX -24.5334 XY 2.0361 YY -20.0191 + XZ -0.2387 YZ 0.1056 ZZ -19.1261 + Octopole Moments (Debye-Ang^2) + XXX 3.8921 XXY -3.0949 XYY -1.1443 + YYY -0.1693 XXZ -0.8368 XYZ 0.6576 + YYZ 0.6215 XZZ -2.4238 YZZ 0.2686 + ZZZ 3.3655 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.7829 XXXY 25.2324 XXYY -35.8102 + XYYY 18.2052 YYYY -50.4710 XXXZ 19.0069 + XXYZ -2.6291 XYYZ 4.1709 YYYZ -1.0498 + XXZZ -37.7432 XYZZ 5.8920 YYZZ -18.1574 + XZZZ 16.2753 YZZZ 0.7640 ZZZZ -66.5415 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0011812 -0.0003777 0.0003409 0.0010028 -0.0000421 0.0001800 + 2 -0.0010133 -0.0016694 0.0012479 0.0010893 0.0000559 0.0000129 + 3 0.0024298 -0.0010249 0.0004494 -0.0017954 -0.0001296 0.0000166 + 7 8 9 10 + 1 -0.0002308 0.0002523 0.0000448 0.0000110 + 2 0.0001801 0.0000426 0.0000133 0.0000409 + 3 0.0001225 -0.0000958 0.0000838 -0.0000564 + Max gradient component = 2.430E-03 + RMS gradient = 8.133E-04 + Gradient time: CPU 5.91 s wall 6.27 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1991194200 -0.3889920965 -0.1609882223 + 2 C -0.1700800532 0.2451711206 -0.4737151069 + 3 N -1.1430283843 0.2476486222 0.6171363649 + 4 H 1.3431937637 -1.3320121655 -0.6874329710 + 5 H 1.2939853979 -0.5783964850 0.9078658594 + 6 H 2.0235120754 0.2619807414 -0.4516128361 + 7 H -0.6319533264 -0.2579320826 -1.3231761448 + 8 H -0.0342348004 1.2821433522 -0.7804151875 + 9 H -1.2997720504 -0.6973370535 0.9466838326 + 10 H -0.7767451892 0.7661235796 1.4060121522 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147787226 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 110.000 110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013173 0.044295 0.071739 0.073059 0.081049 0.081980 + 0.114998 0.131306 0.157368 0.159981 0.160095 0.160283 + 0.180671 0.229931 0.289252 0.347114 0.347820 0.348311 + 0.348707 0.352716 0.373392 0.454516 0.457523 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000329 + Step Taken. Stepsize is 0.006474 + + Maximum Tolerance Cnvgd? + Gradient 0.000317 0.000300 NO + Displacement 0.003325 0.001200 NO + Energy change -0.000034 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006337 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1992803354 -0.3887262907 -0.1607946822 + 2 C -0.1700821394 0.2450053201 -0.4737900784 + 3 N -1.1427450763 0.2480188386 0.6171865479 + 4 H 1.3419893472 -1.3318971276 -0.6872466186 + 5 H 1.2946772199 -0.5787753897 0.9080957005 + 6 H 2.0232026575 0.2621543142 -0.4520003758 + 7 H -0.6301233888 -0.2587137696 -1.3239652470 + 8 H -0.0356088627 1.2822650552 -0.7797479561 + 9 H -1.3005528083 -0.6968959180 0.9463722394 + 10 H -0.7760404315 0.7659625003 1.4062482109 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6807615785 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541018 + N ( 3) 2.548682 1.461613 + H ( 4) 1.089536 2.195118 3.220495 + H ( 5) 1.089838 2.175717 2.590221 1.764808 + H ( 6) 1.089630 2.193460 3.341644 1.749398 1.757206 + H ( 7) 2.171770 1.090032 2.070659 2.333744 2.964691 2.841085 + H ( 8) 2.168010 1.089771 2.060787 2.956379 2.842877 2.320937 + H ( 9) 2.751355 2.044995 1.012981 3.170957 2.598199 3.731297 + H ( 10) 2.773233 2.042823 1.012599 3.642772 2.518799 3.397451 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739033 + H ( 9) 2.407470 2.914902 + H ( 10) 2.919815 2.365034 1.620665 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000059 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17814 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.96E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0663690258 3.46E-02 + 2 -134.9314257830 1.34E-02 + 3 -135.0964615289 3.97E-03 + 4 -135.1182954982 2.86E-03 + 5 -135.1474758987 2.86E-04 + 6 -135.1477741654 5.82E-05 + 7 -135.1477888599 8.53E-06 + 8 -135.1477892072 3.10E-06 + 9 -135.1477892441 8.82E-07 + 10 -135.1477892481 1.11E-07 + 11 -135.1477892481 2.66E-08 + 12 -135.1477892479 5.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 27.49 s + SCF energy in the final basis set = -135.1477892479 + Total energy in the final basis set = -135.1477892479 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.367 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.612 0.647 0.784 0.805 0.864 0.881 + 0.940 0.954 0.970 1.000 1.017 1.048 1.083 1.100 + 1.106 1.133 1.154 1.160 1.230 1.240 1.291 1.308 + 1.323 1.336 1.341 1.367 1.383 1.405 1.450 1.520 + 1.551 1.561 1.595 1.627 1.690 1.721 1.814 1.845 + 2.206 2.238 2.287 2.378 2.397 2.496 2.504 2.533 + 2.592 2.632 2.676 2.680 2.803 2.814 2.838 2.871 + 2.886 2.941 2.955 2.974 3.004 3.012 3.051 3.056 + 3.093 3.107 3.150 3.197 3.230 3.251 3.303 3.313 + 3.324 3.342 3.365 3.398 3.427 3.434 3.478 3.485 + 3.504 3.541 3.556 3.583 3.633 3.640 3.651 3.688 + 3.739 3.749 3.800 3.861 3.871 3.876 3.896 3.936 + 3.944 3.962 3.979 4.015 4.060 4.079 4.091 4.119 + 4.154 4.172 4.203 4.262 4.282 4.307 4.336 4.349 + 4.422 4.446 4.457 4.610 4.705 4.715 4.804 4.819 + 4.828 4.896 4.928 4.949 4.969 5.028 5.050 5.080 + 5.142 5.232 5.272 5.308 5.338 5.363 5.381 5.427 + 5.516 5.572 5.666 5.736 5.742 5.793 5.825 5.867 + 6.043 6.069 6.131 6.720 11.543 12.732 13.589 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.367 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.612 0.647 0.784 0.805 0.864 0.881 + 0.940 0.954 0.970 1.000 1.017 1.048 1.083 1.100 + 1.106 1.133 1.154 1.160 1.230 1.240 1.291 1.308 + 1.323 1.336 1.341 1.367 1.383 1.405 1.450 1.520 + 1.551 1.561 1.595 1.627 1.690 1.721 1.814 1.845 + 2.206 2.238 2.287 2.378 2.397 2.496 2.504 2.533 + 2.592 2.632 2.676 2.680 2.803 2.814 2.838 2.871 + 2.886 2.941 2.955 2.974 3.004 3.012 3.051 3.056 + 3.093 3.107 3.150 3.197 3.230 3.251 3.303 3.313 + 3.324 3.342 3.365 3.398 3.427 3.434 3.478 3.485 + 3.504 3.541 3.556 3.583 3.633 3.640 3.651 3.688 + 3.739 3.749 3.800 3.861 3.871 3.876 3.896 3.936 + 3.944 3.962 3.979 4.015 4.060 4.079 4.091 4.119 + 4.154 4.172 4.203 4.262 4.282 4.307 4.336 4.349 + 4.422 4.446 4.457 4.610 4.705 4.715 4.804 4.819 + 4.828 4.896 4.928 4.949 4.969 5.028 5.050 5.080 + 5.142 5.232 5.272 5.308 5.338 5.363 5.381 5.427 + 5.516 5.572 5.666 5.736 5.742 5.793 5.825 5.867 + 6.043 6.069 6.131 6.720 11.543 12.732 13.589 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336599 0.000000 + 2 C -0.117540 0.000000 + 3 N -0.423271 0.000000 + 4 H 0.104917 0.000000 + 5 H 0.101872 0.000000 + 6 H 0.102313 0.000000 + 7 H 0.114085 0.000000 + 8 H 0.113869 0.000000 + 9 H 0.170309 0.000000 + 10 H 0.170045 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0928 Y -0.5172 Z 0.4253 + Tot 1.2817 + Quadrupole Moments (Debye-Ang) + XX -24.5339 XY 2.0385 YY -20.0200 + XZ -0.2379 YZ 0.1069 ZZ -19.1244 + Octopole Moments (Debye-Ang^2) + XXX 3.8738 XXY -3.0965 XYY -1.1467 + YYY -0.1753 XXZ -0.8320 XYZ 0.6570 + YYZ 0.6202 XZZ -2.4237 YZZ 0.2650 + ZZZ 3.3623 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.7452 XXXY 25.2529 XXYY -35.8135 + XYYY 18.2099 YYYY -50.4681 XXXZ 18.9968 + XXYZ -2.6422 XYYZ 4.1771 YYYZ -1.0559 + XXZZ -37.7441 XYZZ 5.8931 YYZZ -18.1613 + XZZZ 16.2683 YZZZ 0.7654 ZZZZ -66.5386 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009998 -0.0004794 0.0005070 0.0008753 -0.0000045 0.0000264 + 2 -0.0008862 -0.0017823 0.0014469 0.0010920 -0.0000433 -0.0000238 + 3 0.0023314 -0.0011695 0.0005043 -0.0017708 -0.0000146 0.0000448 + 7 8 9 10 + 1 -0.0000410 0.0000777 0.0000426 -0.0000042 + 2 0.0001018 0.0000218 0.0000204 0.0000527 + 3 -0.0000178 0.0000476 0.0000435 0.0000012 + Max gradient component = 2.331E-03 + RMS gradient = 8.109E-04 + Gradient time: CPU 5.92 s wall 6.58 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1992803354 -0.3887262907 -0.1607946822 + 2 C -0.1700821394 0.2450053201 -0.4737900784 + 3 N -1.1427450763 0.2480188386 0.6171865479 + 4 H 1.3419893472 -1.3318971276 -0.6872466186 + 5 H 1.2946772199 -0.5787753897 0.9080957005 + 6 H 2.0232026575 0.2621543142 -0.4520003758 + 7 H -0.6301233888 -0.2587137696 -1.3239652470 + 8 H -0.0356088627 1.2822650552 -0.7797479561 + 9 H -1.3005528083 -0.6968959180 0.9463722394 + 10 H -0.7760404315 0.7659625003 1.4062482109 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147789248 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 110.000 110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012858 0.030929 0.071440 0.072789 0.080492 0.081487 + 0.115205 0.143631 0.158690 0.159983 0.160276 0.161004 + 0.184583 0.230867 0.290161 0.346816 0.347905 0.348306 + 0.348723 0.359023 0.370786 0.454479 0.457997 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.004882 + + Maximum Tolerance Cnvgd? + Gradient 0.000072 0.000300 YES + Displacement 0.002834 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004275 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1993927957 -0.3885210211 -0.1606075789 + 2 C -0.1701560606 0.2448738758 -0.4737977052 + 3 N -1.1426059967 0.2482902008 0.6172303101 + 4 H 1.3417346142 -1.3318962864 -0.6867909099 + 5 H 1.2950826329 -0.5782845309 0.9083378553 + 6 H 2.0231063713 0.2621411020 -0.4526345111 + 7 H -0.6297511778 -0.2589632651 -1.3241346264 + 8 H -0.0359164062 1.2822300839 -0.7795366184 + 9 H -1.3017052157 -0.6966570983 0.9456533549 + 10 H -0.7751847039 0.7651844722 1.4066381702 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6819635413 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541084 + N ( 3) 2.548631 1.461510 + H ( 4) 1.089535 2.194854 3.220157 + H ( 5) 1.089867 2.175963 2.590424 1.764807 + H ( 6) 1.089562 2.193433 3.341637 1.749300 1.757436 + H ( 7) 2.171715 1.090024 2.071044 2.333270 2.964943 2.840548 + H ( 8) 2.168057 1.089773 2.060279 2.956380 2.842885 2.320996 + H ( 9) 2.752136 2.044927 1.012966 3.171148 2.599752 3.732141 + H ( 10) 2.772409 2.042749 1.012592 3.641640 2.517781 3.397114 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739110 + H ( 9) 2.407288 2.914532 + H ( 10) 2.920128 2.364998 1.620713 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000059 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17814 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.96E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0664673628 3.46E-02 + 2 -134.9314362610 1.34E-02 + 3 -135.0964644588 3.97E-03 + 4 -135.1182967659 2.86E-03 + 5 -135.1474765063 2.86E-04 + 6 -135.1477746682 5.81E-05 + 7 -135.1477893597 8.53E-06 + 8 -135.1477897068 3.10E-06 + 9 -135.1477897437 8.82E-07 + 10 -135.1477897477 1.11E-07 + 11 -135.1477897477 2.65E-08 + 12 -135.1477897475 5.63E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.96 s wall 28.09 s + SCF energy in the final basis set = -135.1477897475 + Total energy in the final basis set = -135.1477897475 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.367 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.612 0.647 0.784 0.805 0.864 0.881 + 0.940 0.954 0.970 1.000 1.017 1.048 1.083 1.100 + 1.106 1.133 1.154 1.160 1.230 1.240 1.291 1.308 + 1.323 1.336 1.341 1.367 1.383 1.405 1.450 1.520 + 1.551 1.561 1.595 1.627 1.690 1.721 1.814 1.845 + 2.206 2.238 2.288 2.378 2.397 2.496 2.504 2.533 + 2.592 2.632 2.676 2.680 2.803 2.814 2.838 2.871 + 2.887 2.941 2.955 2.974 3.004 3.012 3.051 3.055 + 3.093 3.107 3.150 3.197 3.230 3.251 3.303 3.313 + 3.324 3.342 3.365 3.398 3.427 3.434 3.478 3.484 + 3.504 3.542 3.557 3.583 3.633 3.640 3.651 3.688 + 3.739 3.750 3.800 3.861 3.871 3.876 3.896 3.936 + 3.944 3.963 3.979 4.015 4.060 4.079 4.091 4.119 + 4.154 4.172 4.203 4.262 4.282 4.307 4.337 4.349 + 4.422 4.446 4.457 4.610 4.705 4.715 4.804 4.819 + 4.828 4.896 4.928 4.949 4.969 5.028 5.050 5.080 + 5.142 5.232 5.272 5.308 5.338 5.363 5.381 5.427 + 5.516 5.572 5.666 5.736 5.742 5.793 5.825 5.867 + 6.043 6.069 6.131 6.720 11.543 12.733 13.589 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.367 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.612 0.647 0.784 0.805 0.864 0.881 + 0.940 0.954 0.970 1.000 1.017 1.048 1.083 1.100 + 1.106 1.133 1.154 1.160 1.230 1.240 1.291 1.308 + 1.323 1.336 1.341 1.367 1.383 1.405 1.450 1.520 + 1.551 1.561 1.595 1.627 1.690 1.721 1.814 1.845 + 2.206 2.238 2.288 2.378 2.397 2.496 2.504 2.533 + 2.592 2.632 2.676 2.680 2.803 2.814 2.838 2.871 + 2.887 2.941 2.955 2.974 3.004 3.012 3.051 3.055 + 3.093 3.107 3.150 3.197 3.230 3.251 3.303 3.313 + 3.324 3.342 3.365 3.398 3.427 3.434 3.478 3.484 + 3.504 3.542 3.557 3.583 3.633 3.640 3.651 3.688 + 3.739 3.750 3.800 3.861 3.871 3.876 3.896 3.936 + 3.944 3.963 3.979 4.015 4.060 4.079 4.091 4.119 + 4.154 4.172 4.203 4.262 4.282 4.307 4.337 4.349 + 4.422 4.446 4.457 4.610 4.705 4.715 4.804 4.819 + 4.828 4.896 4.928 4.949 4.969 5.028 5.050 5.080 + 5.142 5.232 5.272 5.308 5.338 5.363 5.381 5.427 + 5.516 5.572 5.666 5.736 5.742 5.793 5.825 5.867 + 6.043 6.069 6.131 6.720 11.543 12.733 13.589 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336564 0.000000 + 2 C -0.117567 0.000000 + 3 N -0.423273 0.000000 + 4 H 0.104858 0.000000 + 5 H 0.101865 0.000000 + 6 H 0.102348 0.000000 + 7 H 0.114102 0.000000 + 8 H 0.113854 0.000000 + 9 H 0.170313 0.000000 + 10 H 0.170063 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0917 Y -0.5191 Z 0.4247 + Tot 1.2812 + Quadrupole Moments (Debye-Ang) + XX -24.5305 XY 2.0429 YY -20.0239 + XZ -0.2367 YZ 0.1069 ZZ -19.1237 + Octopole Moments (Debye-Ang^2) + XXX 3.8581 XXY -3.1052 XYY -1.1453 + YYY -0.1834 XXZ -0.8333 XYZ 0.6591 + YYZ 0.6163 XZZ -2.4214 YZZ 0.2632 + ZZZ 3.3597 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.7253 XXXY 25.2652 XXYY -35.8186 + XYYY 18.2132 YYYY -50.4645 XXXZ 18.9848 + XXYZ -2.6513 XYYZ 4.1812 YYYZ -1.0604 + XXZZ -37.7453 XYZZ 5.8954 YYZZ -18.1664 + XZZZ 16.2662 YZZZ 0.7666 ZZZZ -66.5314 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009182 -0.0005866 0.0005900 0.0008505 -0.0000041 -0.0000102 + 2 -0.0008232 -0.0018873 0.0015237 0.0011031 -0.0000720 -0.0000475 + 3 0.0023781 -0.0012166 0.0005157 -0.0017849 0.0000077 0.0000304 + 7 8 9 10 + 1 0.0000076 0.0000405 0.0000326 -0.0000021 + 2 0.0000950 0.0000302 0.0000291 0.0000489 + 3 -0.0000502 0.0000981 0.0000170 0.0000048 + Max gradient component = 2.378E-03 + RMS gradient = 8.299E-04 + Gradient time: CPU 5.97 s wall 6.27 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1993927957 -0.3885210211 -0.1606075789 + 2 C -0.1701560606 0.2448738758 -0.4737977052 + 3 N -1.1426059967 0.2482902008 0.6172303101 + 4 H 1.3417346142 -1.3318962864 -0.6867909099 + 5 H 1.2950826329 -0.5782845309 0.9083378553 + 6 H 2.0231063713 0.2621411020 -0.4526345111 + 7 H -0.6297511778 -0.2589632651 -1.3241346264 + 8 H -0.0359164062 1.2822300839 -0.7795366184 + 9 H -1.3017052157 -0.6966570983 0.9456533549 + 10 H -0.7751847039 0.7651844722 1.4066381702 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147789747 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 110.000 110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010065 0.014652 0.071951 0.076396 0.081357 0.083812 + 0.115321 0.149952 0.159871 0.160256 0.160478 0.166397 + 0.195163 0.233319 0.289711 0.347617 0.347962 0.348311 + 0.348767 0.359305 0.386944 0.454857 0.459029 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.008488 + + Maximum Tolerance Cnvgd? + Gradient 0.000081 0.000300 YES + Displacement 0.004703 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541084 + N ( 3) 2.548631 1.461510 + H ( 4) 1.089535 2.194854 3.220157 + H ( 5) 1.089867 2.175963 2.590424 1.764807 + H ( 6) 1.089562 2.193433 3.341637 1.749300 1.757436 + H ( 7) 2.171715 1.090024 2.071044 2.333270 2.964943 2.840548 + H ( 8) 2.168057 1.089773 2.060279 2.956380 2.842885 2.320996 + H ( 9) 2.752136 2.044927 1.012966 3.171148 2.599752 3.732141 + H ( 10) 2.772409 2.042749 1.012592 3.641640 2.517781 3.397114 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739110 + H ( 9) 2.407288 2.914532 + H ( 10) 2.920128 2.364998 1.620713 + + Final energy is -135.147789747463 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1993927957 -0.3885210211 -0.1606075789 + 2 C -0.1701560606 0.2448738758 -0.4737977052 + 3 N -1.1426059967 0.2482902008 0.6172303101 + 4 H 1.3417346142 -1.3318962864 -0.6867909099 + 5 H 1.2950826329 -0.5782845309 0.9083378553 + 6 H 2.0231063713 0.2621411020 -0.4526345111 + 7 H -0.6297511778 -0.2589632651 -1.3241346264 + 8 H -0.0359164062 1.2822300839 -0.7795366184 + 9 H -1.3017052157 -0.6966570983 0.9456533549 + 10 H -0.7751847039 0.7651844722 1.4066381702 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089773 +H 1 1.090024 2 105.847003 +N 1 1.461510 2 106.808346 3 114.497632 0 +H 4 1.012592 1 109.982399 2 62.836808 0 +H 4 1.012966 1 110.142539 2 179.657305 0 +C 1 1.541084 2 109.802740 3 -118.781251 0 +H 7 1.089535 1 111.951745 2 128.730006 0 +H 7 1.089562 1 111.835422 2 8.927855 0 +H 7 1.089867 1 110.420981 2 -110.714976 0 +$end + +PES scan, value: 110.0000 energy: -135.1477897475 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541084 + N ( 3) 2.548631 1.461510 + H ( 4) 1.089535 2.194854 3.220157 + H ( 5) 1.089867 2.175963 2.590424 1.764807 + H ( 6) 1.089562 2.193433 3.341637 1.749300 1.757436 + H ( 7) 2.171715 1.090024 2.071044 2.333270 2.964943 2.840548 + H ( 8) 2.168057 1.089773 2.060279 2.956380 2.842885 2.320996 + H ( 9) 2.752136 2.044927 1.012966 3.171148 2.599752 3.732141 + H ( 10) 2.772409 2.042749 1.012592 3.641640 2.517781 3.397114 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739110 + H ( 9) 2.407288 2.914532 + H ( 10) 2.920128 2.364998 1.620713 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000059 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0664673687 3.46E-02 + 2 -134.9314362669 1.34E-02 + 3 -135.0964644647 3.97E-03 + 4 -135.1182967718 2.86E-03 + 5 -135.1474765122 2.86E-04 + 6 -135.1477746741 5.81E-05 + 7 -135.1477893656 8.53E-06 + 8 -135.1477897127 3.10E-06 + 9 -135.1477897496 8.82E-07 + 10 -135.1477897536 1.11E-07 + 11 -135.1477897536 2.65E-08 + 12 -135.1477897534 5.63E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 24.37 s + SCF energy in the final basis set = -135.1477897534 + Total energy in the final basis set = -135.1477897534 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.367 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.612 0.647 0.784 0.805 0.864 0.881 + 0.940 0.954 0.970 1.000 1.017 1.048 1.083 1.100 + 1.106 1.133 1.154 1.160 1.230 1.240 1.291 1.308 + 1.323 1.336 1.341 1.367 1.383 1.405 1.450 1.520 + 1.551 1.561 1.595 1.627 1.690 1.721 1.814 1.845 + 2.206 2.238 2.288 2.378 2.397 2.496 2.504 2.533 + 2.592 2.632 2.676 2.680 2.803 2.814 2.838 2.871 + 2.887 2.941 2.955 2.974 3.004 3.012 3.051 3.055 + 3.093 3.107 3.150 3.197 3.230 3.251 3.303 3.313 + 3.324 3.342 3.365 3.398 3.427 3.434 3.478 3.484 + 3.504 3.542 3.557 3.583 3.633 3.640 3.651 3.688 + 3.739 3.750 3.800 3.861 3.871 3.876 3.896 3.936 + 3.944 3.963 3.979 4.015 4.060 4.079 4.091 4.119 + 4.154 4.172 4.203 4.262 4.282 4.307 4.337 4.349 + 4.422 4.446 4.457 4.610 4.705 4.715 4.804 4.819 + 4.828 4.896 4.928 4.949 4.969 5.028 5.050 5.080 + 5.142 5.232 5.272 5.308 5.338 5.363 5.381 5.427 + 5.516 5.572 5.666 5.736 5.742 5.793 5.825 5.867 + 6.043 6.069 6.131 6.720 11.543 12.733 13.589 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.367 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.612 0.647 0.784 0.805 0.864 0.881 + 0.940 0.954 0.970 1.000 1.017 1.048 1.083 1.100 + 1.106 1.133 1.154 1.160 1.230 1.240 1.291 1.308 + 1.323 1.336 1.341 1.367 1.383 1.405 1.450 1.520 + 1.551 1.561 1.595 1.627 1.690 1.721 1.814 1.845 + 2.206 2.238 2.288 2.378 2.397 2.496 2.504 2.533 + 2.592 2.632 2.676 2.680 2.803 2.814 2.838 2.871 + 2.887 2.941 2.955 2.974 3.004 3.012 3.051 3.055 + 3.093 3.107 3.150 3.197 3.230 3.251 3.303 3.313 + 3.324 3.342 3.365 3.398 3.427 3.434 3.478 3.484 + 3.504 3.542 3.557 3.583 3.633 3.640 3.651 3.688 + 3.739 3.750 3.800 3.861 3.871 3.876 3.896 3.936 + 3.944 3.963 3.979 4.015 4.060 4.079 4.091 4.119 + 4.154 4.172 4.203 4.262 4.282 4.307 4.337 4.349 + 4.422 4.446 4.457 4.610 4.705 4.715 4.804 4.819 + 4.828 4.896 4.928 4.949 4.969 5.028 5.050 5.080 + 5.142 5.232 5.272 5.308 5.338 5.363 5.381 5.427 + 5.516 5.572 5.666 5.736 5.742 5.793 5.825 5.867 + 6.043 6.069 6.131 6.720 11.543 12.733 13.589 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336564 0.000000 + 2 C -0.117567 0.000000 + 3 N -0.423273 0.000000 + 4 H 0.104858 0.000000 + 5 H 0.101865 0.000000 + 6 H 0.102348 0.000000 + 7 H 0.114102 0.000000 + 8 H 0.113854 0.000000 + 9 H 0.170313 0.000000 + 10 H 0.170063 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0917 Y -0.5191 Z 0.4247 + Tot 1.2812 + Quadrupole Moments (Debye-Ang) + XX -24.5305 XY 2.0429 YY -20.0239 + XZ -0.2367 YZ 0.1069 ZZ -19.1237 + Octopole Moments (Debye-Ang^2) + XXX 3.8581 XXY -3.1052 XYY -1.1453 + YYY -0.1834 XXZ -0.8333 XYZ 0.6591 + YYZ 0.6163 XZZ -2.4214 YZZ 0.2632 + ZZZ 3.3597 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.7253 XXXY 25.2652 XXYY -35.8186 + XYYY 18.2132 YYYY -50.4645 XXXZ 18.9848 + XXYZ -2.6513 XYYZ 4.1812 YYYZ -1.0604 + XXZZ -37.7453 XYZZ 5.8954 YYZZ -18.1664 + XZZZ 16.2662 YZZZ 0.7666 ZZZZ -66.5314 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009182 -0.0005866 0.0005900 0.0008505 -0.0000041 -0.0000102 + 2 -0.0008232 -0.0018873 0.0015237 0.0011031 -0.0000720 -0.0000475 + 3 0.0023781 -0.0012166 0.0005157 -0.0017849 0.0000077 0.0000304 + 7 8 9 10 + 1 0.0000076 0.0000405 0.0000326 -0.0000021 + 2 0.0000950 0.0000302 0.0000291 0.0000489 + 3 -0.0000502 0.0000981 0.0000170 0.0000048 + Max gradient component = 2.378E-03 + RMS gradient = 8.299E-04 + Gradient time: CPU 5.98 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1993927957 -0.3885210211 -0.1606075789 + 2 C -0.1701560606 0.2448738758 -0.4737977052 + 3 N -1.1426059967 0.2482902008 0.6172303101 + 4 H 1.3417346142 -1.3318962864 -0.6867909099 + 5 H 1.2950826329 -0.5782845309 0.9083378553 + 6 H 2.0231063713 0.2621411020 -0.4526345111 + 7 H -0.6297511778 -0.2589632651 -1.3241346264 + 8 H -0.0359164062 1.2822300839 -0.7795366184 + 9 H -1.3017052157 -0.6966570983 0.9456533549 + 10 H -0.7751847039 0.7651844722 1.4066381702 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147789753 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 110.000 120.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053792 0.071824 0.075076 0.080992 + 0.082736 0.115440 0.136620 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220085 0.284231 0.348099 0.348280 + 0.348389 0.348633 0.348664 0.367759 0.454795 0.455412 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01644069 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01363950 + Step Taken. Stepsize is 0.171938 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171927 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.291848 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1900406120 -0.4099036823 -0.1444080000 + 2 C -0.1811905834 0.2091874650 -0.4782527075 + 3 N -1.1431219660 0.2705873421 0.6203647854 + 4 H 1.3967112960 -1.2897594981 -0.7528979781 + 5 H 1.2993747700 -0.6230749873 0.9187645002 + 6 H 1.9864001981 0.2791768063 -0.4240347500 + 7 H -0.6155235289 -0.2798803263 -1.3501869618 + 8 H -0.0484846786 1.2543166627 -0.7571026410 + 9 H -1.3265242164 -0.6600367913 0.9759115271 + 10 H -0.7536850495 0.7977845420 1.3921999661 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6691179321 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541104 + N ( 3) 2.547860 1.461521 + H ( 4) 1.089550 2.193638 3.281964 + H ( 5) 1.089831 2.199180 2.617912 1.802331 + H ( 6) 1.089592 2.169398 3.299205 1.708053 1.757604 + H ( 7) 2.175057 1.090001 2.112924 2.329313 2.988772 2.817856 + H ( 8) 2.163092 1.089800 2.015780 2.925907 2.854795 2.280918 + H ( 9) 2.766005 2.044978 1.012971 3.286540 2.626781 3.717182 + H ( 10) 2.756401 2.042741 1.012585 3.685579 2.541267 3.328022 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739840 + H ( 9) 2.461864 2.881228 + H ( 10) 2.949769 2.307646 1.620705 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000061 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17805 function pairs ( 22306 Cartesian) + Smallest overlap matrix eigenvalue = 6.82E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0681046653 3.47E-02 + 2 -134.9294022894 1.34E-02 + 3 -135.0943457962 3.97E-03 + 4 -135.1161825218 2.86E-03 + 5 -135.1454074325 2.84E-04 + 6 -135.1456998672 5.86E-05 + 7 -135.1457147487 8.54E-06 + 8 -135.1457150972 3.00E-06 + 9 -135.1457151316 8.94E-07 + 10 -135.1457151356 1.13E-07 + 11 -135.1457151357 2.66E-08 + 12 -135.1457151355 5.45E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 24.92 s + SCF energy in the final basis set = -135.1457151355 + Total energy in the final basis set = -135.1457151355 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.695 -0.568 -0.506 + -0.476 -0.474 -0.426 -0.390 -0.303 + -- Virtual -- + 0.067 0.105 0.113 0.114 0.137 0.152 0.200 0.227 + 0.256 0.305 0.313 0.344 0.369 0.384 0.414 0.450 + 0.464 0.475 0.505 0.508 0.522 0.527 0.534 0.587 + 0.599 0.603 0.614 0.645 0.784 0.809 0.863 0.890 + 0.940 0.955 0.969 0.994 1.017 1.052 1.076 1.101 + 1.112 1.120 1.143 1.159 1.225 1.237 1.288 1.310 + 1.327 1.335 1.348 1.369 1.392 1.405 1.452 1.529 + 1.548 1.562 1.594 1.628 1.691 1.720 1.799 1.846 + 2.197 2.237 2.286 2.382 2.404 2.488 2.501 2.540 + 2.585 2.628 2.682 2.692 2.789 2.815 2.831 2.875 + 2.888 2.942 2.952 2.967 3.000 3.013 3.058 3.064 + 3.096 3.107 3.156 3.191 3.228 3.254 3.290 3.310 + 3.334 3.339 3.370 3.393 3.424 3.436 3.474 3.487 + 3.501 3.543 3.566 3.581 3.617 3.648 3.655 3.678 + 3.731 3.747 3.809 3.858 3.877 3.881 3.888 3.915 + 3.946 3.966 3.982 4.011 4.045 4.080 4.088 4.119 + 4.150 4.183 4.202 4.269 4.274 4.302 4.335 4.358 + 4.418 4.445 4.463 4.589 4.703 4.727 4.777 4.827 + 4.843 4.894 4.946 4.948 4.970 5.024 5.042 5.083 + 5.148 5.211 5.273 5.285 5.349 5.365 5.404 5.457 + 5.519 5.577 5.666 5.721 5.749 5.768 5.845 5.869 + 6.037 6.068 6.144 6.720 11.538 12.717 13.606 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.695 -0.568 -0.506 + -0.476 -0.474 -0.426 -0.390 -0.303 + -- Virtual -- + 0.067 0.105 0.113 0.114 0.137 0.152 0.200 0.227 + 0.256 0.305 0.313 0.344 0.369 0.384 0.414 0.450 + 0.464 0.475 0.505 0.508 0.522 0.527 0.534 0.587 + 0.599 0.603 0.614 0.645 0.784 0.809 0.863 0.890 + 0.940 0.955 0.969 0.994 1.017 1.052 1.076 1.101 + 1.112 1.120 1.143 1.159 1.225 1.237 1.288 1.310 + 1.327 1.335 1.348 1.369 1.392 1.405 1.452 1.529 + 1.548 1.562 1.594 1.628 1.691 1.720 1.799 1.846 + 2.197 2.237 2.286 2.382 2.404 2.488 2.501 2.540 + 2.585 2.628 2.682 2.692 2.789 2.815 2.831 2.875 + 2.888 2.942 2.952 2.967 3.000 3.013 3.058 3.064 + 3.096 3.107 3.156 3.191 3.228 3.254 3.290 3.310 + 3.334 3.339 3.370 3.393 3.424 3.436 3.474 3.487 + 3.501 3.543 3.566 3.581 3.617 3.648 3.655 3.678 + 3.731 3.747 3.809 3.858 3.877 3.881 3.888 3.915 + 3.946 3.966 3.982 4.011 4.045 4.080 4.088 4.119 + 4.150 4.183 4.202 4.269 4.274 4.302 4.335 4.358 + 4.418 4.445 4.463 4.589 4.703 4.727 4.777 4.827 + 4.843 4.894 4.946 4.948 4.970 5.024 5.042 5.083 + 5.148 5.211 5.273 5.285 5.349 5.365 5.404 5.457 + 5.519 5.577 5.666 5.721 5.749 5.768 5.845 5.869 + 6.037 6.068 6.144 6.720 11.538 12.717 13.606 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336533 0.000000 + 2 C -0.119857 0.000000 + 3 N -0.423062 0.000000 + 4 H 0.102021 0.000000 + 5 H 0.105923 0.000000 + 6 H 0.101492 0.000000 + 7 H 0.116202 0.000000 + 8 H 0.113442 0.000000 + 9 H 0.168246 0.000000 + 10 H 0.172126 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0986 Y -0.5107 Z 0.4137 + Tot 1.2802 + Quadrupole Moments (Debye-Ang) + XX -24.4996 XY 2.0493 YY -20.2244 + XZ -0.2682 YZ 0.1985 ZZ -18.9405 + Octopole Moments (Debye-Ang^2) + XXX 3.9030 XXY -3.2337 XYY -1.0126 + YYY 0.6009 XXZ -0.8769 XYZ 0.7877 + YYZ 0.6373 XZZ -2.1637 YZZ 0.2015 + ZZZ 2.9813 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.5090 XXXY 26.0915 XXYY -35.9938 + XYYY 19.3604 YYYY -51.2426 XXXZ 18.5788 + XXYZ -2.8564 XYYZ 4.1273 YYYZ -1.6246 + XXZZ -37.4031 XYZZ 6.0042 YYZZ -18.1726 + XZZZ 16.0219 YZZZ 0.2648 ZZZZ -66.6990 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0047749 -0.0037072 0.0043352 0.0029520 0.0016241 -0.0011896 + 2 -0.0052639 -0.0112616 0.0087497 0.0052783 0.0028827 -0.0023852 + 3 0.0112406 -0.0071257 0.0023042 -0.0061636 0.0019546 -0.0033915 + 7 8 9 10 + 1 0.0035839 -0.0027697 0.0004689 -0.0005228 + 2 0.0012901 0.0007477 0.0000380 -0.0000757 + 3 -0.0035789 0.0047316 -0.0008686 0.0008973 + Max gradient component = 1.126E-02 + RMS gradient = 4.607E-03 + Gradient time: CPU 5.96 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1900406120 -0.4099036823 -0.1444080000 + 2 C -0.1811905834 0.2091874650 -0.4782527075 + 3 N -1.1431219660 0.2705873421 0.6203647854 + 4 H 1.3967112960 -1.2897594981 -0.7528979781 + 5 H 1.2993747700 -0.6230749873 0.9187645002 + 6 H 1.9864001981 0.2791768063 -0.4240347500 + 7 H -0.6155235289 -0.2798803263 -1.3501869618 + 8 H -0.0484846786 1.2543166627 -0.7571026410 + 9 H -1.3265242164 -0.6600367913 0.9759115271 + 10 H -0.7536850495 0.7977845420 1.3921999661 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.145715135 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 119.851 120.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.957503 0.045022 0.066131 0.071825 0.075830 0.081056 + 0.082899 0.115441 0.146687 0.159999 0.166088 0.220510 + 0.284409 0.348128 0.348357 0.348495 0.348663 0.350785 + 0.367981 0.454844 0.455479 1.047592 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00005251 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079709 + Step Taken. Stepsize is 0.091852 + + Maximum Tolerance Cnvgd? + Gradient 0.008009 0.000300 NO + Displacement 0.067563 0.001200 NO + Energy change 0.002075 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.077874 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1924077849 -0.4075901214 -0.1482406341 + 2 C -0.1812722680 0.2107262767 -0.4775305898 + 3 N -1.1447622367 0.2688247200 0.6208676235 + 4 H 1.4063101831 -1.2844587808 -0.7591168166 + 5 H 1.2905548626 -0.6354189934 0.9112756320 + 6 H 1.9922440180 0.2879155244 -0.4076397108 + 7 H -0.6315690964 -0.2829433606 -1.3375085734 + 8 H -0.0392171042 1.2511940755 -0.7723483337 + 9 H -1.3293107892 -0.6594501549 0.9827993344 + 10 H -0.7513885011 0.7995983474 1.3877998089 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6256316327 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541993 + N ( 3) 2.551750 1.462247 + H ( 4) 1.089873 2.198929 3.290139 + H ( 5) 1.088170 2.193404 2.613955 1.795790 + H ( 6) 1.091217 2.176009 3.301363 1.714414 1.756261 + H ( 7) 2.181006 1.089054 2.098345 2.343186 2.979233 2.841642 + H ( 8) 2.158234 1.090720 2.031829 2.918777 2.856955 2.277664 + H ( 9) 2.775203 2.051283 1.013285 3.302806 2.620952 3.723379 + H ( 10) 2.755915 2.037464 1.012249 3.688931 2.540843 3.318575 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738926 + H ( 9) 2.452026 2.897490 + H ( 10) 2.934887 2.318915 1.620754 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000061 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17797 function pairs ( 22297 Cartesian) + Smallest overlap matrix eigenvalue = 6.82E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0652875210 3.46E-02 + 2 -134.9297795335 1.34E-02 + 3 -135.0949485861 3.97E-03 + 4 -135.1168032318 2.86E-03 + 5 -135.1460002403 2.85E-04 + 6 -135.1462949133 5.85E-05 + 7 -135.1463097458 8.55E-06 + 8 -135.1463100947 3.02E-06 + 9 -135.1463101296 8.92E-07 + 10 -135.1463101336 1.13E-07 + 11 -135.1463101337 2.68E-08 + 12 -135.1463101335 5.60E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.96 s wall 25.07 s + SCF energy in the final basis set = -135.1463101335 + Total energy in the final basis set = -135.1463101335 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.821 -0.695 -0.567 -0.505 + -0.477 -0.473 -0.425 -0.391 -0.304 + -- Virtual -- + 0.067 0.105 0.113 0.114 0.138 0.152 0.200 0.228 + 0.257 0.307 0.312 0.345 0.369 0.384 0.413 0.450 + 0.464 0.474 0.505 0.509 0.522 0.526 0.534 0.587 + 0.598 0.603 0.613 0.645 0.785 0.813 0.859 0.889 + 0.942 0.956 0.969 0.993 1.017 1.053 1.076 1.100 + 1.112 1.121 1.146 1.155 1.227 1.236 1.289 1.310 + 1.329 1.335 1.347 1.368 1.391 1.404 1.450 1.530 + 1.545 1.562 1.595 1.627 1.691 1.720 1.802 1.846 + 2.200 2.236 2.285 2.380 2.402 2.489 2.503 2.540 + 2.585 2.630 2.680 2.688 2.789 2.816 2.830 2.877 + 2.888 2.941 2.955 2.967 2.998 3.012 3.059 3.062 + 3.094 3.106 3.156 3.192 3.229 3.255 3.295 3.310 + 3.329 3.338 3.368 3.395 3.424 3.435 3.476 3.491 + 3.500 3.541 3.560 3.583 3.619 3.646 3.652 3.678 + 3.731 3.748 3.809 3.861 3.875 3.880 3.888 3.918 + 3.945 3.964 3.979 4.011 4.046 4.079 4.093 4.114 + 4.156 4.182 4.201 4.271 4.274 4.304 4.336 4.358 + 4.422 4.444 4.462 4.588 4.705 4.723 4.781 4.824 + 4.842 4.893 4.942 4.950 4.969 5.022 5.039 5.080 + 5.145 5.214 5.274 5.291 5.348 5.363 5.400 5.452 + 5.518 5.578 5.665 5.726 5.747 5.772 5.841 5.868 + 6.038 6.067 6.140 6.719 11.524 12.713 13.611 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.821 -0.695 -0.567 -0.505 + -0.477 -0.473 -0.425 -0.391 -0.304 + -- Virtual -- + 0.067 0.105 0.113 0.114 0.138 0.152 0.200 0.228 + 0.257 0.307 0.312 0.345 0.369 0.384 0.413 0.450 + 0.464 0.474 0.505 0.509 0.522 0.526 0.534 0.587 + 0.598 0.603 0.613 0.645 0.785 0.813 0.859 0.889 + 0.942 0.956 0.969 0.993 1.017 1.053 1.076 1.100 + 1.112 1.121 1.146 1.155 1.227 1.236 1.289 1.310 + 1.329 1.335 1.347 1.368 1.391 1.404 1.450 1.530 + 1.545 1.562 1.595 1.627 1.691 1.720 1.802 1.846 + 2.200 2.236 2.285 2.380 2.402 2.489 2.503 2.540 + 2.585 2.630 2.680 2.688 2.789 2.816 2.830 2.877 + 2.888 2.941 2.955 2.967 2.998 3.012 3.059 3.062 + 3.094 3.106 3.156 3.192 3.229 3.255 3.295 3.310 + 3.329 3.338 3.368 3.395 3.424 3.435 3.476 3.491 + 3.500 3.541 3.560 3.583 3.619 3.646 3.652 3.678 + 3.731 3.748 3.809 3.861 3.875 3.880 3.888 3.918 + 3.945 3.964 3.979 4.011 4.046 4.079 4.093 4.114 + 4.156 4.182 4.201 4.271 4.274 4.304 4.336 4.358 + 4.422 4.444 4.462 4.588 4.705 4.723 4.781 4.824 + 4.842 4.893 4.942 4.950 4.969 5.022 5.039 5.080 + 5.145 5.214 5.274 5.291 5.348 5.363 5.400 5.452 + 5.518 5.578 5.665 5.726 5.747 5.772 5.841 5.868 + 6.038 6.067 6.140 6.719 11.524 12.713 13.611 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336777 0.000000 + 2 C -0.119410 0.000000 + 3 N -0.423035 0.000000 + 4 H 0.102541 0.000000 + 5 H 0.105836 0.000000 + 6 H 0.101045 0.000000 + 7 H 0.116264 0.000000 + 8 H 0.113242 0.000000 + 9 H 0.169304 0.000000 + 10 H 0.170991 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0966 Y -0.5124 Z 0.4183 + Tot 1.2807 + Quadrupole Moments (Debye-Ang) + XX -24.4688 XY 2.0748 YY -20.2064 + XZ -0.2726 YZ 0.1584 ZZ -18.9851 + Octopole Moments (Debye-Ang^2) + XXX 3.8824 XXY -3.2673 XYY -0.9733 + YYY 0.5464 XXZ -0.8651 XYZ 0.8071 + YYZ 0.6425 XZZ -2.2107 YZZ 0.1824 + ZZZ 3.0254 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.8764 XXXY 26.0605 XXYY -36.0029 + XYYY 19.2672 YYYY -51.1634 XXXZ 18.6746 + XXYZ -2.8488 XYYZ 4.1483 YYYZ -1.6286 + XXZZ -37.5066 XYZZ 6.0316 YYZZ -18.1086 + XZZZ 16.1146 YZZZ 0.1832 ZZZZ -66.8464 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0046766 -0.0028421 0.0021667 0.0030396 0.0012020 0.0000800 + 2 -0.0050069 -0.0090358 0.0056443 0.0044415 0.0029565 -0.0015724 + 3 0.0106311 -0.0055398 0.0017585 -0.0053492 0.0007297 -0.0032278 + 7 8 9 10 + 1 0.0019878 -0.0008067 -0.0002692 0.0001184 + 2 0.0017449 0.0010057 -0.0000128 -0.0001652 + 3 -0.0020767 0.0031250 0.0000732 -0.0001239 + Max gradient component = 1.063E-02 + RMS gradient = 3.760E-03 + Gradient time: CPU 5.90 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1924077849 -0.4075901214 -0.1482406341 + 2 C -0.1812722680 0.2107262767 -0.4775305898 + 3 N -1.1447622367 0.2688247200 0.6208676235 + 4 H 1.4063101831 -1.2844587808 -0.7591168166 + 5 H 1.2905548626 -0.6354189934 0.9112756320 + 6 H 1.9922440180 0.2879155244 -0.4076397108 + 7 H -0.6315690964 -0.2829433606 -1.3375085734 + 8 H -0.0392171042 1.2511940755 -0.7723483337 + 9 H -1.3293107892 -0.6594501549 0.9827993344 + 10 H -0.7513885011 0.7995983474 1.3877998089 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146310134 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 120.000 120.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.937711 0.018360 0.045024 0.071824 0.074653 0.081107 + 0.082862 0.115453 0.144864 0.159890 0.160000 0.200472 + 0.227483 0.285465 0.348133 0.348338 0.348509 0.348663 + 0.360766 0.376965 0.455041 0.458342 1.077286 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00155398 + Step Taken. Stepsize is 0.278406 + + Maximum Tolerance Cnvgd? + Gradient 0.004160 0.000300 NO + Displacement 0.203592 0.001200 NO + Energy change -0.000595 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.227629 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1964410103 -0.3993717282 -0.1602305072 + 2 C -0.1796934085 0.2205091189 -0.4784065010 + 3 N -1.1390792886 0.2695882032 0.6232614870 + 4 H 1.4158522975 -1.2720640808 -0.7753316847 + 5 H 1.2553299987 -0.6827194561 0.8876024025 + 6 H 2.0052263342 0.3096336095 -0.3494182501 + 7 H -0.6600994364 -0.2998927074 -1.3053186706 + 8 H -0.0350600756 1.2466789599 -0.8190882921 + 9 H -1.3004326129 -0.6595937289 0.9926914895 + 10 H -0.7544879654 0.8156293427 1.3845962672 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6359005104 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542477 + N ( 3) 2.552650 1.461678 + H ( 4) 1.089992 2.204928 3.295517 + H ( 5) 1.087064 2.177405 2.590359 1.771565 + H ( 6) 1.092069 2.190538 3.291560 1.740842 1.754232 + H ( 7) 2.183544 1.088757 2.067160 2.352781 2.936721 2.896417 + H ( 8) 2.158743 1.090875 2.062508 2.907082 2.881055 2.293777 + H ( 9) 2.762485 2.048113 1.012864 3.298368 2.558027 3.697031 + H ( 10) 2.769267 2.038464 1.012769 3.705959 2.555664 3.298312 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737521 + H ( 9) 2.412522 2.918491 + H ( 10) 2.913579 2.357882 1.621089 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17800 function pairs ( 22300 Cartesian) + Smallest overlap matrix eigenvalue = 6.79E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0647900676 3.46E-02 + 2 -134.9306834637 1.34E-02 + 3 -135.0959223911 3.97E-03 + 4 -135.1178151749 2.86E-03 + 5 -135.1469685925 2.86E-04 + 6 -135.1472667725 5.82E-05 + 7 -135.1472815093 8.55E-06 + 8 -135.1472818578 3.08E-06 + 9 -135.1472818942 8.88E-07 + 10 -135.1472818982 1.11E-07 + 11 -135.1472818982 2.66E-08 + 12 -135.1472818980 5.71E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.98 s wall 26.15 s + SCF energy in the final basis set = -135.1472818980 + Total energy in the final basis set = -135.1472818980 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.567 -0.504 + -0.479 -0.473 -0.422 -0.394 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.198 0.230 + 0.256 0.310 0.312 0.344 0.368 0.384 0.412 0.451 + 0.465 0.472 0.507 0.510 0.522 0.527 0.533 0.587 + 0.597 0.604 0.611 0.646 0.784 0.822 0.850 0.886 + 0.950 0.956 0.972 0.991 1.016 1.058 1.075 1.099 + 1.112 1.121 1.148 1.153 1.229 1.237 1.292 1.317 + 1.331 1.335 1.343 1.367 1.386 1.403 1.444 1.526 + 1.547 1.559 1.596 1.626 1.692 1.718 1.812 1.846 + 2.207 2.237 2.284 2.376 2.399 2.495 2.514 2.534 + 2.589 2.631 2.677 2.680 2.793 2.821 2.830 2.883 + 2.887 2.939 2.962 2.970 2.996 3.011 3.056 3.062 + 3.091 3.106 3.151 3.198 3.232 3.253 3.304 3.312 + 3.318 3.343 3.364 3.403 3.426 3.431 3.478 3.499 + 3.506 3.535 3.549 3.588 3.628 3.637 3.650 3.683 + 3.736 3.749 3.803 3.865 3.874 3.879 3.891 3.931 + 3.947 3.959 3.975 4.010 4.055 4.081 4.095 4.109 + 4.170 4.176 4.201 4.272 4.277 4.308 4.339 4.352 + 4.430 4.443 4.459 4.596 4.706 4.715 4.798 4.814 + 4.839 4.892 4.928 4.958 4.980 5.021 5.035 5.082 + 5.142 5.231 5.271 5.312 5.350 5.355 5.386 5.437 + 5.517 5.580 5.664 5.737 5.741 5.788 5.829 5.867 + 6.043 6.067 6.133 6.719 11.502 12.730 13.631 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.567 -0.504 + -0.479 -0.473 -0.422 -0.394 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.198 0.230 + 0.256 0.310 0.312 0.344 0.368 0.384 0.412 0.451 + 0.465 0.472 0.507 0.510 0.522 0.527 0.533 0.587 + 0.597 0.604 0.611 0.646 0.784 0.822 0.850 0.886 + 0.950 0.956 0.972 0.991 1.016 1.058 1.075 1.099 + 1.112 1.121 1.148 1.153 1.229 1.237 1.292 1.317 + 1.331 1.335 1.343 1.367 1.386 1.403 1.444 1.526 + 1.547 1.559 1.596 1.626 1.692 1.718 1.812 1.846 + 2.207 2.237 2.284 2.376 2.399 2.495 2.514 2.534 + 2.589 2.631 2.677 2.680 2.793 2.821 2.830 2.883 + 2.887 2.939 2.962 2.970 2.996 3.011 3.056 3.062 + 3.091 3.106 3.151 3.198 3.232 3.253 3.304 3.312 + 3.318 3.343 3.364 3.403 3.426 3.431 3.478 3.499 + 3.506 3.535 3.549 3.588 3.628 3.637 3.650 3.683 + 3.736 3.749 3.803 3.865 3.874 3.879 3.891 3.931 + 3.947 3.959 3.975 4.010 4.055 4.081 4.095 4.109 + 4.170 4.176 4.201 4.272 4.277 4.308 4.339 4.352 + 4.430 4.443 4.459 4.596 4.706 4.715 4.798 4.814 + 4.839 4.892 4.928 4.958 4.980 5.021 5.035 5.082 + 5.142 5.231 5.271 5.312 5.350 5.355 5.386 5.437 + 5.517 5.580 5.664 5.737 5.741 5.788 5.829 5.867 + 6.043 6.067 6.133 6.719 11.502 12.730 13.631 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336921 0.000000 + 2 C -0.117001 0.000000 + 3 N -0.422509 0.000000 + 4 H 0.104018 0.000000 + 5 H 0.103574 0.000000 + 6 H 0.101362 0.000000 + 7 H 0.114700 0.000000 + 8 H 0.112990 0.000000 + 9 H 0.170246 0.000000 + 10 H 0.169541 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0989 Y -0.5016 Z 0.4328 + Tot 1.2832 + Quadrupole Moments (Debye-Ang) + XX -24.5021 XY 2.0527 YY -20.0625 + XZ -0.2506 YZ 0.0962 ZZ -19.1069 + Octopole Moments (Debye-Ang^2) + XXX 3.8663 XXY -3.1747 XYY -0.9569 + YYY 0.2604 XXZ -0.8359 XYZ 0.7663 + YYZ 0.7156 XZZ -2.3886 YZZ 0.1576 + ZZZ 3.2220 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.5480 XXXY 25.9046 XXYY -35.7773 + XYYY 18.9705 YYYY -51.0812 XXXZ 19.1011 + XXYZ -2.6943 XYYZ 4.1757 YYYZ -1.6331 + XXZZ -37.7788 XYZZ 5.9968 YYZZ -17.9241 + XZZZ 16.1074 YZZZ 0.0645 ZZZZ -67.3411 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0031357 -0.0008420 -0.0006098 0.0018428 0.0002308 0.0014698 + 2 -0.0029967 -0.0031586 -0.0001489 0.0014261 0.0018963 0.0002831 + 3 0.0049793 -0.0008923 -0.0001256 -0.0019477 -0.0009676 -0.0013679 + 7 8 9 10 + 1 -0.0007247 0.0014909 -0.0002634 0.0005414 + 2 0.0016009 0.0006955 0.0002176 0.0001847 + 3 0.0002212 0.0001712 0.0004002 -0.0004707 + Max gradient component = 4.979E-03 + RMS gradient = 1.634E-03 + Gradient time: CPU 6.01 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1964410103 -0.3993717282 -0.1602305072 + 2 C -0.1796934085 0.2205091189 -0.4784065010 + 3 N -1.1390792886 0.2695882032 0.6232614870 + 4 H 1.4158522975 -1.2720640808 -0.7753316847 + 5 H 1.2553299987 -0.6827194561 0.8876024025 + 6 H 2.0052263342 0.3096336095 -0.3494182501 + 7 H -0.6600994364 -0.2998927074 -1.3053186706 + 8 H -0.0350600756 1.2466789599 -0.8190882921 + 9 H -1.3004326129 -0.6595937289 0.9926914895 + 10 H -0.7544879654 0.8156293427 1.3845962672 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147281898 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 119.999 120.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.911258 0.013473 0.045065 0.071838 0.074551 0.081108 + 0.083060 0.115505 0.148713 0.159982 0.160000 0.160671 + 0.206120 0.230407 0.285582 0.348189 0.348361 0.348535 + 0.348664 0.364584 0.381198 0.455041 0.458314 1.121595 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000446 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00030227 + Step Taken. Stepsize is 0.127509 + + Maximum Tolerance Cnvgd? + Gradient 0.003490 0.000300 NO + Displacement 0.089079 0.001200 NO + Energy change -0.000972 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.111337 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1987999088 -0.3945788099 -0.1652838693 + 2 C -0.1778414315 0.2262594277 -0.4795091267 + 3 N -1.1344416737 0.2720801430 0.6249234143 + 4 H 1.4124707389 -1.2649057810 -0.7850497235 + 5 H 1.2402928761 -0.7096616189 0.8761425070 + 6 H 2.0100693516 0.3165466728 -0.3210283379 + 7 H -0.6595115128 -0.3129834172 -1.2943336564 + 8 H -0.0441942481 1.2466924954 -0.8382270654 + 9 H -1.2827430821 -0.6577852738 0.9981841650 + 10 H -0.7589040740 0.8267336947 1.3845394334 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6472345574 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542504 + N ( 3) 2.552034 1.461833 + H ( 4) 1.089603 2.201368 3.291977 + H ( 5) 1.088838 2.173671 2.581916 1.759972 + H ( 6) 1.090006 2.195500 3.284015 1.753121 1.754673 + H ( 7) 2.175944 1.089370 2.061894 2.336373 2.911628 2.910377 + H ( 8) 2.166024 1.089873 2.068651 2.903933 2.901085 2.313583 + H ( 9) 2.753360 2.045952 1.012900 3.288266 2.526519 3.678622 + H ( 10) 2.779597 2.042763 1.012761 3.714423 2.572113 3.291879 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737595 + H ( 9) 2.400613 2.921206 + H ( 10) 2.912936 2.372312 1.620949 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0648528347 3.46E-02 + 2 -134.9309613105 1.34E-02 + 3 -135.0961495360 3.97E-03 + 4 -135.1180122838 2.86E-03 + 5 -135.1471517892 2.87E-04 + 6 -135.1474523773 5.81E-05 + 7 -135.1474670686 8.55E-06 + 8 -135.1474674170 3.10E-06 + 9 -135.1474674539 8.87E-07 + 10 -135.1474674579 1.10E-07 + 11 -135.1474674579 2.64E-08 + 12 -135.1474674577 5.60E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.14 s wall 25.88 s + SCF energy in the final basis set = -135.1474674577 + Total energy in the final basis set = -135.1474674577 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.510 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.647 0.784 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.058 1.077 1.099 + 1.112 1.122 1.146 1.154 1.229 1.237 1.293 1.319 + 1.331 1.335 1.342 1.367 1.385 1.402 1.443 1.522 + 1.550 1.559 1.596 1.626 1.691 1.717 1.817 1.845 + 2.207 2.238 2.284 2.378 2.399 2.497 2.517 2.531 + 2.591 2.631 2.675 2.679 2.796 2.823 2.830 2.882 + 2.889 2.939 2.963 2.971 2.998 3.011 3.055 3.063 + 3.091 3.107 3.149 3.200 3.230 3.252 3.306 3.313 + 3.316 3.346 3.362 3.405 3.427 3.431 3.479 3.498 + 3.508 3.536 3.547 3.588 3.631 3.633 3.651 3.684 + 3.739 3.752 3.800 3.861 3.875 3.880 3.892 3.938 + 3.947 3.957 3.975 4.010 4.061 4.082 4.093 4.109 + 4.171 4.176 4.202 4.270 4.277 4.310 4.342 4.350 + 4.431 4.442 4.457 4.604 4.706 4.711 4.803 4.814 + 4.836 4.891 4.925 4.963 4.983 5.020 5.040 5.084 + 5.142 5.238 5.269 5.320 5.349 5.356 5.383 5.432 + 5.518 5.581 5.665 5.736 5.743 5.795 5.824 5.867 + 6.044 6.068 6.132 6.719 11.500 12.737 13.633 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.510 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.647 0.784 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.058 1.077 1.099 + 1.112 1.122 1.146 1.154 1.229 1.237 1.293 1.319 + 1.331 1.335 1.342 1.367 1.385 1.402 1.443 1.522 + 1.550 1.559 1.596 1.626 1.691 1.717 1.817 1.845 + 2.207 2.238 2.284 2.378 2.399 2.497 2.517 2.531 + 2.591 2.631 2.675 2.679 2.796 2.823 2.830 2.882 + 2.889 2.939 2.963 2.971 2.998 3.011 3.055 3.063 + 3.091 3.107 3.149 3.200 3.230 3.252 3.306 3.313 + 3.316 3.346 3.362 3.405 3.427 3.431 3.479 3.498 + 3.508 3.536 3.547 3.588 3.631 3.633 3.651 3.684 + 3.739 3.752 3.800 3.861 3.875 3.880 3.892 3.938 + 3.947 3.957 3.975 4.010 4.061 4.082 4.093 4.109 + 4.171 4.176 4.202 4.270 4.277 4.310 4.342 4.350 + 4.431 4.442 4.457 4.604 4.706 4.711 4.803 4.814 + 4.836 4.891 4.925 4.963 4.983 5.020 5.040 5.084 + 5.142 5.238 5.269 5.320 5.349 5.356 5.383 5.432 + 5.518 5.581 5.665 5.736 5.743 5.795 5.824 5.867 + 6.044 6.068 6.132 6.719 11.500 12.737 13.633 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336749 0.000000 + 2 C -0.115636 0.000000 + 3 N -0.422668 0.000000 + 4 H 0.104393 0.000000 + 5 H 0.101734 0.000000 + 6 H 0.102633 0.000000 + 7 H 0.113315 0.000000 + 8 H 0.113350 0.000000 + 9 H 0.170066 0.000000 + 10 H 0.169562 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0996 Y -0.4917 Z 0.4388 + Tot 1.2820 + Quadrupole Moments (Debye-Ang) + XX -24.5471 XY 2.0189 YY -19.9767 + XZ -0.2422 YZ 0.0861 ZZ -19.1444 + Octopole Moments (Debye-Ang^2) + XXX 3.8308 XXY -3.0914 XYY -0.9933 + YYY 0.1073 XXZ -0.7811 XYZ 0.7311 + YYZ 0.7557 XZZ -2.4882 YZZ 0.1342 + ZZZ 3.3015 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.1378 XXXY 25.9043 XXYY -35.6682 + XYYY 18.8688 YYYY -51.0908 XXXZ 19.3221 + XXYZ -2.6274 XYYZ 4.2129 YYYZ -1.6563 + XXZZ -37.8964 XYZZ 5.9636 YYZZ -17.8382 + XZZZ 16.0433 YZZZ 0.0286 ZZZZ -67.6000 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010860 0.0001499 -0.0007288 0.0005631 0.0000156 0.0006359 + 2 -0.0010478 -0.0002221 -0.0009876 0.0001303 0.0006860 0.0002109 + 3 0.0009814 0.0001073 -0.0002349 -0.0002519 -0.0005028 -0.0001638 + 7 8 9 10 + 1 -0.0007021 0.0010430 -0.0000566 0.0001660 + 2 0.0007480 0.0002316 0.0000855 0.0001651 + 3 0.0003151 -0.0003606 0.0004049 -0.0002947 + Max gradient component = 1.086E-03 + RMS gradient = 5.544E-04 + Gradient time: CPU 5.99 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1987999088 -0.3945788099 -0.1652838693 + 2 C -0.1778414315 0.2262594277 -0.4795091267 + 3 N -1.1344416737 0.2720801430 0.6249234143 + 4 H 1.4124707389 -1.2649057810 -0.7850497235 + 5 H 1.2402928761 -0.7096616189 0.8761425070 + 6 H 2.0100693516 0.3165466728 -0.3210283379 + 7 H -0.6595115128 -0.3129834172 -1.2943336564 + 8 H -0.0441942481 1.2466924954 -0.8382270654 + 9 H -1.2827430821 -0.6577852738 0.9981841650 + 10 H -0.7589040740 0.8267336947 1.3845394334 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147467458 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 120.000 120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012883 0.045121 0.071800 0.074377 0.081085 0.082504 + 0.115451 0.142751 0.159362 0.159994 0.160000 0.160196 + 0.191235 0.226130 0.285430 0.347973 0.348355 0.348592 + 0.348662 0.356591 0.372723 0.455053 0.458006 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00005065 + Step Taken. Stepsize is 0.036603 + + Maximum Tolerance Cnvgd? + Gradient 0.001288 0.000300 NO + Displacement 0.021493 0.001200 NO + Energy change -0.000186 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.036119 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2000253775 -0.3927346488 -0.1662641488 + 2 C -0.1770264450 0.2278307402 -0.4793942007 + 3 N -1.1327527101 0.2741144903 0.6253292929 + 4 H 1.4084837267 -1.2625033623 -0.7882468867 + 5 H 1.2374559926 -0.7185189468 0.8731875469 + 6 H 2.0119376185 0.3176991940 -0.3141186715 + 7 H -0.6542243434 -0.3191779370 -1.2921198206 + 8 H -0.0512694831 1.2473413645 -0.8414671599 + 9 H -1.2784539713 -0.6561616654 0.9983218699 + 10 H -0.7601789092 0.8305083041 1.3851299191 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6566872921 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542538 + N ( 3) 2.552090 1.461495 + H ( 4) 1.089410 2.197801 3.288963 + H ( 5) 1.089952 2.173894 2.581597 1.756569 + H ( 6) 1.088935 2.197033 3.282307 1.756700 1.755923 + H ( 7) 2.170531 1.089706 2.063394 2.323471 2.902841 2.910415 + H ( 8) 2.170596 1.089180 2.065979 2.903968 2.909547 2.323608 + H ( 9) 2.751093 2.044072 1.012801 3.283156 2.519792 3.673906 + H ( 10) 2.783082 2.044441 1.012760 3.715826 2.579170 3.291664 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737995 + H ( 9) 2.397779 2.917898 + H ( 10) 2.915591 2.373613 1.621239 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0655757652 3.46E-02 + 2 -134.9310895669 1.34E-02 + 3 -135.0962129835 3.97E-03 + 4 -135.1180548535 2.86E-03 + 5 -135.1471807645 2.87E-04 + 6 -135.1474818115 5.80E-05 + 7 -135.1474964684 8.54E-06 + 8 -135.1474968160 3.11E-06 + 9 -135.1474968530 8.87E-07 + 10 -135.1474968570 1.10E-07 + 11 -135.1474968570 2.62E-08 + 12 -135.1474968568 5.51E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 25.73 s + SCF energy in the final basis set = -135.1474968568 + Total energy in the final basis set = -135.1474968568 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.784 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.058 1.078 1.100 + 1.112 1.122 1.146 1.154 1.229 1.237 1.293 1.319 + 1.330 1.336 1.342 1.366 1.385 1.402 1.443 1.521 + 1.551 1.559 1.596 1.626 1.692 1.717 1.817 1.845 + 2.206 2.238 2.284 2.379 2.399 2.498 2.518 2.531 + 2.591 2.631 2.675 2.679 2.796 2.823 2.831 2.882 + 2.890 2.939 2.963 2.972 2.999 3.012 3.054 3.063 + 3.090 3.108 3.148 3.200 3.229 3.252 3.307 3.313 + 3.316 3.347 3.361 3.405 3.427 3.431 3.480 3.498 + 3.509 3.536 3.547 3.588 3.632 3.633 3.652 3.684 + 3.739 3.753 3.800 3.861 3.876 3.881 3.893 3.939 + 3.947 3.957 3.976 4.010 4.062 4.082 4.091 4.109 + 4.172 4.175 4.203 4.269 4.277 4.311 4.343 4.350 + 4.431 4.442 4.456 4.607 4.706 4.710 4.805 4.815 + 4.835 4.891 4.924 4.964 4.983 5.020 5.043 5.084 + 5.142 5.241 5.269 5.321 5.348 5.358 5.382 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.868 + 6.044 6.069 6.132 6.719 11.503 12.741 13.636 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.784 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.058 1.078 1.100 + 1.112 1.122 1.146 1.154 1.229 1.237 1.293 1.319 + 1.330 1.336 1.342 1.366 1.385 1.402 1.443 1.521 + 1.551 1.559 1.596 1.626 1.692 1.717 1.817 1.845 + 2.206 2.238 2.284 2.379 2.399 2.498 2.518 2.531 + 2.591 2.631 2.675 2.679 2.796 2.823 2.831 2.882 + 2.890 2.939 2.963 2.972 2.999 3.012 3.054 3.063 + 3.090 3.108 3.148 3.200 3.229 3.252 3.307 3.313 + 3.316 3.347 3.361 3.405 3.427 3.431 3.480 3.498 + 3.509 3.536 3.547 3.588 3.632 3.633 3.652 3.684 + 3.739 3.753 3.800 3.861 3.876 3.881 3.893 3.939 + 3.947 3.957 3.976 4.010 4.062 4.082 4.091 4.109 + 4.172 4.175 4.203 4.269 4.277 4.311 4.343 4.350 + 4.431 4.442 4.456 4.607 4.706 4.710 4.805 4.815 + 4.835 4.891 4.924 4.964 4.983 5.020 5.043 5.084 + 5.142 5.241 5.269 5.321 5.348 5.358 5.382 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.868 + 6.044 6.069 6.132 6.719 11.503 12.741 13.636 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336531 0.000000 + 2 C -0.115354 0.000000 + 3 N -0.422721 0.000000 + 4 H 0.104289 0.000000 + 5 H 0.101042 0.000000 + 6 H 0.103303 0.000000 + 7 H 0.112740 0.000000 + 8 H 0.113605 0.000000 + 9 H 0.169800 0.000000 + 10 H 0.169826 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0975 Y -0.4901 Z 0.4406 + Tot 1.2802 + Quadrupole Moments (Debye-Ang) + XX -24.5632 XY 2.0080 YY -19.9502 + XZ -0.2409 YZ 0.0916 ZZ -19.1536 + Octopole Moments (Debye-Ang^2) + XXX 3.7932 XXY -3.0664 XYY -1.0178 + YYY 0.0495 XXZ -0.7565 XYZ 0.7161 + YYZ 0.7640 XZZ -2.5179 YZZ 0.1210 + ZZZ 3.3117 + Hexadecapole Moments (Debye-Ang^3) + XXXX -175.9828 XXXY 25.9663 XXYY -35.6588 + XYYY 18.8677 YYYY -51.1093 XXXZ 19.3633 + XXYZ -2.6290 XYYZ 4.2390 YYYZ -1.6839 + XXZZ -37.9336 XYZZ 5.9511 YYZZ -17.8125 + XZZZ 16.0132 YZZZ 0.0222 ZZZZ -67.6382 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001414 0.0002913 -0.0003934 -0.0000557 -0.0000270 0.0001307 + 2 -0.0002030 0.0003825 -0.0005249 -0.0002087 0.0000738 0.0000030 + 3 -0.0003639 0.0002326 -0.0001720 0.0002152 -0.0000535 0.0001287 + 7 8 9 10 + 1 -0.0001824 0.0003018 0.0001110 -0.0000350 + 2 0.0002248 0.0000093 0.0000640 0.0001791 + 3 0.0000523 -0.0000552 0.0001515 -0.0001357 + Max gradient component = 5.249E-04 + RMS gradient = 2.118E-04 + Gradient time: CPU 5.96 s wall 6.24 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2000253775 -0.3927346488 -0.1662641488 + 2 C -0.1770264450 0.2278307402 -0.4793942007 + 3 N -1.1327527101 0.2741144903 0.6253292929 + 4 H 1.4084837267 -1.2625033623 -0.7882468867 + 5 H 1.2374559926 -0.7185189468 0.8731875469 + 6 H 2.0119376185 0.3176991940 -0.3141186715 + 7 H -0.6542243434 -0.3191779370 -1.2921198206 + 8 H -0.0512694831 1.2473413645 -0.8414671599 + 9 H -1.2784539713 -0.6561616654 0.9983218699 + 10 H -0.7601789092 0.8305083041 1.3851299191 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147496857 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 120.000 120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013778 0.040807 0.071518 0.074042 0.080208 0.081216 + 0.115258 0.135987 0.158338 0.159994 0.160033 0.160270 + 0.185834 0.225014 0.285512 0.347851 0.348348 0.348626 + 0.348651 0.353632 0.369978 0.455009 0.457529 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000500 + Step Taken. Stepsize is 0.010169 + + Maximum Tolerance Cnvgd? + Gradient 0.000272 0.000300 YES + Displacement 0.005955 0.001200 NO + Energy change -0.000029 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.008252 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2003331606 -0.3921941119 -0.1659806607 + 2 C -0.1769452030 0.2278593844 -0.4793899603 + 3 N -1.1322358889 0.2748657946 0.6254655138 + 4 H 1.4072854828 -1.2622627857 -0.7880014506 + 5 H 1.2379127172 -0.7186916774 0.8734792395 + 6 H 2.0121364574 0.3178003015 -0.3147103040 + 7 H -0.6525081693 -0.3205115272 -1.2922812097 + 8 H -0.0528583678 1.2474892021 -0.8414462805 + 9 H -1.2801737013 -0.6555634935 0.9970884162 + 10 H -0.7589496345 0.8296064461 1.3861344369 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6593268610 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542591 + N ( 3) 2.551908 1.461333 + H ( 4) 1.089385 2.196700 3.287829 + H ( 5) 1.090179 2.174405 2.581912 1.756324 + H ( 6) 1.088686 2.197109 3.282202 1.756829 1.756568 + H ( 7) 2.169496 1.089800 2.064550 2.320333 2.902199 2.909195 + H ( 8) 2.171475 1.089095 2.064675 2.904089 2.910829 2.325075 + H ( 9) 2.752273 2.043903 1.012762 3.282844 2.521909 3.675263 + H ( 10) 2.782202 2.044752 1.012767 3.714210 2.578275 3.291464 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738234 + H ( 9) 2.397381 2.916869 + H ( 10) 2.916850 2.373880 1.621345 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0657488316 3.46E-02 + 2 -134.9311230617 1.34E-02 + 3 -135.0962225836 3.97E-03 + 4 -135.1180577429 2.86E-03 + 5 -135.1471844970 2.87E-04 + 6 -135.1474853584 5.80E-05 + 7 -135.1475000097 8.54E-06 + 8 -135.1475003571 3.10E-06 + 9 -135.1475003940 8.87E-07 + 10 -135.1475003980 1.10E-07 + 11 -135.1475003980 2.61E-08 + 12 -135.1475003978 5.45E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.93 s wall 25.27 s + SCF energy in the final basis set = -135.1475003978 + Total energy in the final basis set = -135.1475003978 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.058 1.078 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.627 1.692 1.717 1.817 1.845 + 2.206 2.238 2.284 2.380 2.399 2.498 2.518 2.531 + 2.591 2.631 2.675 2.678 2.796 2.823 2.831 2.882 + 2.890 2.939 2.963 2.972 2.999 3.012 3.055 3.063 + 3.090 3.108 3.148 3.200 3.229 3.251 3.307 3.313 + 3.317 3.348 3.361 3.406 3.427 3.431 3.480 3.498 + 3.509 3.536 3.547 3.588 3.632 3.633 3.652 3.683 + 3.740 3.754 3.800 3.861 3.876 3.881 3.893 3.938 + 3.947 3.957 3.976 4.010 4.062 4.082 4.091 4.109 + 4.173 4.175 4.203 4.270 4.277 4.311 4.344 4.350 + 4.431 4.442 4.456 4.607 4.706 4.710 4.805 4.816 + 4.835 4.891 4.924 4.965 4.983 5.020 5.043 5.084 + 5.142 5.241 5.269 5.321 5.348 5.358 5.382 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.868 + 6.044 6.069 6.132 6.719 11.503 12.743 13.637 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.058 1.078 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.627 1.692 1.717 1.817 1.845 + 2.206 2.238 2.284 2.380 2.399 2.498 2.518 2.531 + 2.591 2.631 2.675 2.678 2.796 2.823 2.831 2.882 + 2.890 2.939 2.963 2.972 2.999 3.012 3.055 3.063 + 3.090 3.108 3.148 3.200 3.229 3.251 3.307 3.313 + 3.317 3.348 3.361 3.406 3.427 3.431 3.480 3.498 + 3.509 3.536 3.547 3.588 3.632 3.633 3.652 3.683 + 3.740 3.754 3.800 3.861 3.876 3.881 3.893 3.938 + 3.947 3.957 3.976 4.010 4.062 4.082 4.091 4.109 + 4.173 4.175 4.203 4.270 4.277 4.311 4.344 4.350 + 4.431 4.442 4.456 4.607 4.706 4.710 4.805 4.816 + 4.835 4.891 4.924 4.965 4.983 5.020 5.043 5.084 + 5.142 5.241 5.269 5.321 5.348 5.358 5.382 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.868 + 6.044 6.069 6.132 6.719 11.503 12.743 13.637 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336431 0.000000 + 2 C -0.115339 0.000000 + 3 N -0.422787 0.000000 + 4 H 0.104155 0.000000 + 5 H 0.100980 0.000000 + 6 H 0.103433 0.000000 + 7 H 0.112670 0.000000 + 8 H 0.113637 0.000000 + 9 H 0.169774 0.000000 + 10 H 0.169907 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0950 Y -0.4932 Z 0.4398 + Tot 1.2789 + Quadrupole Moments (Debye-Ang) + XX -24.5592 XY 2.0144 YY -19.9539 + XZ -0.2401 YZ 0.0925 ZZ -19.1524 + Octopole Moments (Debye-Ang^2) + XXX 3.7580 XXY -3.0784 XYY -1.0193 + YYY 0.0278 XXZ -0.7534 XYZ 0.7175 + YYZ 0.7570 XZZ -2.5195 YZZ 0.1164 + ZZZ 3.3089 + Hexadecapole Moments (Debye-Ang^3) + XXXX -175.9197 XXXY 25.9983 XXYY -35.6673 + XYYY 18.8757 YYYY -51.1099 XXXZ 19.3426 + XXYZ -2.6476 XYYZ 4.2500 YYYZ -1.6965 + XXZZ -37.9379 XYZZ 5.9524 YYZZ -17.8176 + XZZZ 16.0053 YZZZ 0.0270 ZZZZ -67.6321 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000508 0.0001916 -0.0001783 -0.0001797 -0.0000315 0.0000109 + 2 -0.0000122 0.0003088 -0.0003068 -0.0002072 -0.0000602 -0.0000737 + 3 -0.0004058 0.0001318 -0.0001378 0.0002285 0.0000667 0.0001016 + 7 8 9 10 + 1 -0.0000026 0.0001113 0.0000977 -0.0000702 + 2 0.0001061 0.0000068 0.0000672 0.0001711 + 3 -0.0000831 0.0000744 0.0000898 -0.0000662 + Max gradient component = 4.058E-04 + RMS gradient = 1.539E-04 + Gradient time: CPU 5.93 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2003331606 -0.3921941119 -0.1659806607 + 2 C -0.1769452030 0.2278593844 -0.4793899603 + 3 N -1.1322358889 0.2748657946 0.6254655138 + 4 H 1.4072854828 -1.2622627857 -0.7880014506 + 5 H 1.2379127172 -0.7186916774 0.8734792395 + 6 H 2.0121364574 0.3178003015 -0.3147103040 + 7 H -0.6525081693 -0.3205115272 -1.2922812097 + 8 H -0.0528583678 1.2474892021 -0.8414462805 + 9 H -1.2801737013 -0.6555634935 0.9970884162 + 10 H -0.7589496345 0.8296064461 1.3861344369 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147500398 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 120.000 120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013674 0.016610 0.071790 0.074612 0.081081 0.082492 + 0.115564 0.151020 0.159837 0.159994 0.160231 0.163152 + 0.206087 0.231293 0.286338 0.348003 0.348444 0.348479 + 0.348653 0.365671 0.378505 0.454922 0.458671 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000387 + Step Taken. Stepsize is 0.015129 + + Maximum Tolerance Cnvgd? + Gradient 0.000154 0.000300 YES + Displacement 0.009075 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.012741 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2006997333 -0.3915361685 -0.1655904174 + 2 C -0.1769647982 0.2278292574 -0.4793325843 + 3 N -1.1317125604 0.2759147325 0.6256858103 + 4 H 1.4067612205 -1.2622276363 -0.7870799414 + 5 H 1.2386640923 -0.7176767185 0.8740343127 + 6 H 2.0122543672 0.3181331058 -0.3160416010 + 7 H -0.6518099531 -0.3217096962 -1.2918708650 + 8 H -0.0537507342 1.2473645696 -0.8419100213 + 9 H -1.2837776808 -0.6548606867 0.9946020592 + 10 H -0.7563668335 0.8271667735 1.3878609888 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6613794920 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542727 + N ( 3) 2.551814 1.461137 + H ( 4) 1.089410 2.196171 3.287193 + H ( 5) 1.090242 2.174762 2.582167 1.756159 + H ( 6) 1.088525 2.197157 3.282249 1.756713 1.757164 + H ( 7) 2.169142 1.089812 2.065063 2.318858 2.902038 2.908415 + H ( 8) 2.171877 1.089081 2.063869 2.904162 2.911389 2.325594 + H ( 9) 2.754635 2.043688 1.012702 3.283639 2.526103 3.678088 + H ( 10) 2.780028 2.044829 1.012756 3.711477 2.575016 3.290541 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738428 + H ( 9) 2.395481 2.916197 + H ( 10) 2.917501 2.375314 1.621487 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0659151654 3.46E-02 + 2 -134.9311515752 1.34E-02 + 3 -135.0962326839 3.97E-03 + 4 -135.1180626171 2.86E-03 + 5 -135.1471875893 2.87E-04 + 6 -135.1474882068 5.80E-05 + 7 -135.1475028519 8.53E-06 + 8 -135.1475031990 3.10E-06 + 9 -135.1475032359 8.87E-07 + 10 -135.1475032399 1.10E-07 + 11 -135.1475032399 2.60E-08 + 12 -135.1475032397 5.40E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 26.56 s + SCF energy in the final basis set = -135.1475032397 + Total energy in the final basis set = -135.1475032397 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.303 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.058 1.078 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.627 1.692 1.717 1.817 1.844 + 2.206 2.238 2.284 2.380 2.399 2.498 2.518 2.531 + 2.591 2.631 2.676 2.678 2.796 2.823 2.831 2.883 + 2.889 2.939 2.963 2.972 2.999 3.012 3.055 3.063 + 3.090 3.108 3.149 3.200 3.229 3.251 3.307 3.313 + 3.317 3.348 3.361 3.406 3.427 3.430 3.480 3.498 + 3.509 3.536 3.547 3.588 3.632 3.633 3.651 3.683 + 3.740 3.753 3.800 3.862 3.876 3.881 3.893 3.938 + 3.947 3.957 3.976 4.010 4.062 4.082 4.091 4.109 + 4.173 4.175 4.203 4.270 4.276 4.311 4.344 4.349 + 4.432 4.441 4.456 4.607 4.706 4.710 4.805 4.817 + 4.835 4.891 4.924 4.965 4.983 5.020 5.043 5.084 + 5.143 5.242 5.268 5.321 5.348 5.357 5.383 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.867 + 6.044 6.070 6.133 6.719 11.504 12.745 13.639 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.303 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.058 1.078 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.627 1.692 1.717 1.817 1.844 + 2.206 2.238 2.284 2.380 2.399 2.498 2.518 2.531 + 2.591 2.631 2.676 2.678 2.796 2.823 2.831 2.883 + 2.889 2.939 2.963 2.972 2.999 3.012 3.055 3.063 + 3.090 3.108 3.149 3.200 3.229 3.251 3.307 3.313 + 3.317 3.348 3.361 3.406 3.427 3.430 3.480 3.498 + 3.509 3.536 3.547 3.588 3.632 3.633 3.651 3.683 + 3.740 3.753 3.800 3.862 3.876 3.881 3.893 3.938 + 3.947 3.957 3.976 4.010 4.062 4.082 4.091 4.109 + 4.173 4.175 4.203 4.270 4.276 4.311 4.344 4.349 + 4.432 4.441 4.456 4.607 4.706 4.710 4.805 4.817 + 4.835 4.891 4.924 4.965 4.983 5.020 5.043 5.084 + 5.143 5.242 5.268 5.321 5.348 5.357 5.383 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.867 + 6.044 6.070 6.133 6.719 11.504 12.745 13.639 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336385 0.000000 + 2 C -0.115343 0.000000 + 3 N -0.422839 0.000000 + 4 H 0.104016 0.000000 + 5 H 0.100985 0.000000 + 6 H 0.103526 0.000000 + 7 H 0.112659 0.000000 + 8 H 0.113628 0.000000 + 9 H 0.169825 0.000000 + 10 H 0.169928 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0913 Y -0.4995 Z 0.4381 + Tot 1.2776 + Quadrupole Moments (Debye-Ang) + XX -24.5474 XY 2.0291 YY -19.9650 + XZ -0.2372 YZ 0.0914 ZZ -19.1522 + Octopole Moments (Debye-Ang^2) + XXX 3.7054 XXY -3.1091 XYY -1.0128 + YYY -0.0088 XXZ -0.7555 XYZ 0.7247 + YYZ 0.7419 XZZ -2.5164 YZZ 0.1116 + ZZZ 3.3048 + Hexadecapole Moments (Debye-Ang^3) + XXXX -175.8501 XXXY 26.0416 XXYY -35.6828 + XYYY 18.8887 YYYY -51.1087 XXXZ 19.3109 + XXYZ -2.6755 XYYZ 4.2650 YYYZ -1.7151 + XXZZ -37.9461 XYZZ 5.9587 YYZZ -17.8299 + XZZZ 16.0037 YZZZ 0.0314 ZZZZ -67.6184 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002156 0.0000391 0.0000028 -0.0002346 -0.0000502 -0.0000597 + 2 0.0001365 0.0002038 -0.0001542 -0.0002048 -0.0001422 -0.0001322 + 3 -0.0003057 0.0000734 -0.0001140 0.0002164 0.0000989 0.0000444 + 7 8 9 10 + 1 0.0000960 0.0000104 0.0000535 -0.0000729 + 2 0.0000451 0.0000222 0.0000794 0.0001464 + 3 -0.0001448 0.0001532 0.0000123 -0.0000339 + Max gradient component = 3.057E-04 + RMS gradient = 1.337E-04 + Gradient time: CPU 6.00 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2006997333 -0.3915361685 -0.1655904174 + 2 C -0.1769647982 0.2278292574 -0.4793325843 + 3 N -1.1317125604 0.2759147325 0.6256858103 + 4 H 1.4067612205 -1.2622276363 -0.7870799414 + 5 H 1.2386640923 -0.7176767185 0.8740343127 + 6 H 2.0122543672 0.3181331058 -0.3160416010 + 7 H -0.6518099531 -0.3217096962 -1.2918708650 + 8 H -0.0537507342 1.2473645696 -0.8419100213 + 9 H -1.2837776808 -0.6548606867 0.9946020592 + 10 H -0.7563668335 0.8271667735 1.3878609888 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147503240 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 120.000 120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.007230 0.014173 0.072029 0.074957 0.081128 0.085643 + 0.115591 0.152323 0.159965 0.160027 0.160297 0.164703 + 0.212830 0.236773 0.285979 0.348068 0.348474 0.348619 + 0.348673 0.364154 0.394530 0.455095 0.460269 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000374 + Step Taken. Stepsize is 0.020785 + + Maximum Tolerance Cnvgd? + Gradient 0.000247 0.000300 YES + Displacement 0.011987 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.018427 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2010477163 -0.3907167772 -0.1652630381 + 2 C -0.1769990073 0.2279084716 -0.4792992634 + 3 N -1.1311177717 0.2773114242 0.6260841520 + 4 H 1.4068599295 -1.2622794447 -0.7857108880 + 5 H 1.2393544957 -0.7157738567 0.8746478533 + 6 H 2.0123452472 0.3187979836 -0.3174655837 + 7 H -0.6520919946 -0.3229902413 -1.2906953789 + 8 H -0.0539971891 1.2469438759 -0.8434536742 + 9 H -1.2889097479 -0.6540174819 0.9910422849 + 10 H -0.7524948249 0.8232135793 1.3904712766 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6620945910 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542831 + N ( 3) 2.551762 1.461046 + H ( 4) 1.089466 2.196169 3.287071 + H ( 5) 1.090204 2.174803 2.582081 1.755995 + H ( 6) 1.088476 2.197198 3.282281 1.756608 1.757552 + H ( 7) 2.169173 1.089755 2.064914 2.318740 2.901820 2.908315 + H ( 8) 2.171868 1.089115 2.063957 2.904073 2.911510 2.325487 + H ( 9) 2.757944 2.043537 1.012653 3.285424 2.531695 3.681962 + H ( 10) 2.776736 2.044902 1.012745 3.707811 2.569440 3.288742 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738515 + H ( 9) 2.391954 2.916168 + H ( 10) 2.917622 2.378627 1.621572 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0659645060 3.46E-02 + 2 -134.9311628620 1.34E-02 + 3 -135.0962395309 3.97E-03 + 4 -135.1180672189 2.86E-03 + 5 -135.1471902814 2.87E-04 + 6 -135.1474907664 5.80E-05 + 7 -135.1475054092 8.53E-06 + 8 -135.1475057562 3.10E-06 + 9 -135.1475057930 8.88E-07 + 10 -135.1475057970 1.10E-07 + 11 -135.1475057970 2.60E-08 + 12 -135.1475057968 5.37E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.12 s wall 27.37 s + SCF energy in the final basis set = -135.1475057968 + Total energy in the final basis set = -135.1475057968 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.303 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.058 1.078 1.100 + 1.112 1.122 1.145 1.154 1.229 1.237 1.294 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.627 1.692 1.717 1.817 1.844 + 2.206 2.238 2.284 2.380 2.398 2.498 2.518 2.532 + 2.591 2.631 2.676 2.678 2.796 2.823 2.831 2.883 + 2.889 2.939 2.963 2.972 2.999 3.012 3.055 3.063 + 3.090 3.108 3.149 3.200 3.229 3.251 3.307 3.313 + 3.316 3.348 3.361 3.406 3.427 3.430 3.480 3.498 + 3.509 3.536 3.548 3.588 3.633 3.633 3.651 3.683 + 3.741 3.752 3.801 3.862 3.875 3.881 3.893 3.938 + 3.948 3.957 3.975 4.010 4.062 4.082 4.091 4.109 + 4.173 4.175 4.203 4.271 4.276 4.311 4.345 4.348 + 4.433 4.440 4.456 4.607 4.706 4.710 4.805 4.817 + 4.835 4.891 4.924 4.965 4.983 5.020 5.043 5.084 + 5.143 5.242 5.269 5.320 5.348 5.357 5.383 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.867 + 6.044 6.070 6.133 6.719 11.505 12.746 13.639 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.303 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.058 1.078 1.100 + 1.112 1.122 1.145 1.154 1.229 1.237 1.294 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.627 1.692 1.717 1.817 1.844 + 2.206 2.238 2.284 2.380 2.398 2.498 2.518 2.532 + 2.591 2.631 2.676 2.678 2.796 2.823 2.831 2.883 + 2.889 2.939 2.963 2.972 2.999 3.012 3.055 3.063 + 3.090 3.108 3.149 3.200 3.229 3.251 3.307 3.313 + 3.316 3.348 3.361 3.406 3.427 3.430 3.480 3.498 + 3.509 3.536 3.548 3.588 3.633 3.633 3.651 3.683 + 3.741 3.752 3.801 3.862 3.875 3.881 3.893 3.938 + 3.948 3.957 3.975 4.010 4.062 4.082 4.091 4.109 + 4.173 4.175 4.203 4.271 4.276 4.311 4.345 4.348 + 4.433 4.440 4.456 4.607 4.706 4.710 4.805 4.817 + 4.835 4.891 4.924 4.965 4.983 5.020 5.043 5.084 + 5.143 5.242 5.269 5.320 5.348 5.357 5.383 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.867 + 6.044 6.070 6.133 6.719 11.505 12.746 13.639 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336392 0.000000 + 2 C -0.115300 0.000000 + 3 N -0.422893 0.000000 + 4 H 0.103904 0.000000 + 5 H 0.101019 0.000000 + 6 H 0.103584 0.000000 + 7 H 0.112667 0.000000 + 8 H 0.113591 0.000000 + 9 H 0.169949 0.000000 + 10 H 0.169870 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0869 Y -0.5092 Z 0.4354 + Tot 1.2768 + Quadrupole Moments (Debye-Ang) + XX -24.5291 XY 2.0513 YY -19.9828 + XZ -0.2318 YZ 0.0879 ZZ -19.1528 + Octopole Moments (Debye-Ang^2) + XXX 3.6374 XXY -3.1579 XYY -0.9976 + YYY -0.0641 XXZ -0.7615 XYZ 0.7382 + YYZ 0.7179 XZZ -2.5095 YZZ 0.1057 + ZZZ 3.3022 + Hexadecapole Moments (Debye-Ang^3) + XXXX -175.7585 XXXY 26.0933 XXYY -35.7020 + XYYY 18.9042 YYYY -51.1074 XXXZ 19.2781 + XXYZ -2.7105 XYYZ 4.2856 YYYZ -1.7406 + XXZZ -37.9609 XYZZ 5.9692 YYZZ -17.8495 + XZZZ 16.0098 YZZZ 0.0341 ZZZZ -67.6079 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002993 -0.0000678 0.0001055 -0.0002378 -0.0000771 -0.0000734 + 2 0.0002317 0.0001528 -0.0000886 -0.0002172 -0.0001721 -0.0001522 + 3 -0.0001883 0.0000468 -0.0000738 0.0002051 0.0000727 -0.0000054 + 7 8 9 10 + 1 0.0001233 0.0000044 -0.0000232 -0.0000533 + 2 0.0000244 0.0000377 0.0000856 0.0000979 + 3 -0.0001340 0.0001452 -0.0000521 -0.0000162 + Max gradient component = 2.993E-04 + RMS gradient = 1.327E-04 + Gradient time: CPU 5.88 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2010477163 -0.3907167772 -0.1652630381 + 2 C -0.1769990073 0.2279084716 -0.4792992634 + 3 N -1.1311177717 0.2773114242 0.6260841520 + 4 H 1.4068599295 -1.2622794447 -0.7857108880 + 5 H 1.2393544957 -0.7157738567 0.8746478533 + 6 H 2.0123452472 0.3187979836 -0.3174655837 + 7 H -0.6520919946 -0.3229902413 -1.2906953789 + 8 H -0.0539971891 1.2469438759 -0.8434536742 + 9 H -1.2889097479 -0.6540174819 0.9910422849 + 10 H -0.7524948249 0.8232135793 1.3904712766 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147505797 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 120.000 120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.005180 0.014424 0.072232 0.074916 0.081121 0.085969 + 0.115735 0.149613 0.159994 0.160227 0.160325 0.162450 + 0.202558 0.229700 0.286158 0.348059 0.348471 0.348652 + 0.348960 0.361893 0.380413 0.455208 0.458880 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000181 + Step Taken. Stepsize is 0.014101 + + Maximum Tolerance Cnvgd? + Gradient 0.000219 0.000300 YES + Displacement 0.008624 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.013004 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2011342952 -0.3902733562 -0.1652095687 + 2 C -0.1770102970 0.2280872409 -0.4793025978 + 3 N -1.1308503912 0.2782523126 0.6263633437 + 4 H 1.4073973437 -1.2623722329 -0.7848068376 + 5 H 1.2395915972 -0.7142468251 0.8749495235 + 6 H 2.0123975751 0.3193036371 -0.3179240577 + 7 H -0.6530617236 -0.3236274084 -1.2894851024 + 8 H -0.0537233520 1.2465433456 -0.8450872354 + 9 H -1.2921467944 -0.6535414249 0.9885827053 + 10 H -0.7497313998 0.8202722444 1.3922775674 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6615380321 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542824 + N ( 3) 2.551797 1.461104 + H ( 4) 1.089496 2.196622 3.287496 + H ( 5) 1.090123 2.174570 2.581830 1.755959 + H ( 6) 1.088563 2.197242 3.282281 1.756617 1.757385 + H ( 7) 2.169442 1.089683 2.064223 2.319792 2.901637 2.908946 + H ( 8) 2.171652 1.089151 2.064693 2.903991 2.911338 2.325195 + H ( 9) 2.759891 2.043401 1.012649 3.286811 2.535014 3.684210 + H ( 10) 2.774358 2.044873 1.012750 3.705443 2.565109 3.287114 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738428 + H ( 9) 2.388905 2.916567 + H ( 10) 2.917139 2.381583 1.621515 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0659128851 3.46E-02 + 2 -134.9311495625 1.34E-02 + 3 -135.0962389332 3.97E-03 + 4 -135.1180700371 2.86E-03 + 5 -135.1471913481 2.87E-04 + 6 -135.1474919144 5.80E-05 + 7 -135.1475065602 8.53E-06 + 8 -135.1475069073 3.10E-06 + 9 -135.1475069441 8.88E-07 + 10 -135.1475069481 1.10E-07 + 11 -135.1475069481 2.60E-08 + 12 -135.1475069479 5.38E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.93 s wall 25.59 s + SCF energy in the final basis set = -135.1475069479 + Total energy in the final basis set = -135.1475069479 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.059 1.077 1.100 + 1.112 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.627 1.692 1.717 1.817 1.844 + 2.206 2.238 2.284 2.380 2.398 2.498 2.518 2.532 + 2.591 2.631 2.676 2.678 2.796 2.823 2.831 2.883 + 2.889 2.939 2.963 2.972 2.999 3.012 3.055 3.063 + 3.090 3.108 3.148 3.200 3.229 3.251 3.307 3.314 + 3.316 3.348 3.361 3.406 3.427 3.430 3.480 3.498 + 3.509 3.536 3.547 3.588 3.632 3.633 3.651 3.683 + 3.741 3.752 3.801 3.862 3.875 3.881 3.893 3.939 + 3.948 3.957 3.975 4.010 4.062 4.082 4.091 4.109 + 4.173 4.175 4.203 4.271 4.276 4.311 4.346 4.348 + 4.433 4.439 4.456 4.607 4.706 4.710 4.805 4.817 + 4.835 4.891 4.924 4.965 4.983 5.020 5.043 5.084 + 5.143 5.242 5.269 5.320 5.348 5.357 5.383 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.867 + 6.044 6.070 6.133 6.719 11.505 12.746 13.638 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.059 1.077 1.100 + 1.112 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.627 1.692 1.717 1.817 1.844 + 2.206 2.238 2.284 2.380 2.398 2.498 2.518 2.532 + 2.591 2.631 2.676 2.678 2.796 2.823 2.831 2.883 + 2.889 2.939 2.963 2.972 2.999 3.012 3.055 3.063 + 3.090 3.108 3.148 3.200 3.229 3.251 3.307 3.314 + 3.316 3.348 3.361 3.406 3.427 3.430 3.480 3.498 + 3.509 3.536 3.547 3.588 3.632 3.633 3.651 3.683 + 3.741 3.752 3.801 3.862 3.875 3.881 3.893 3.939 + 3.948 3.957 3.975 4.010 4.062 4.082 4.091 4.109 + 4.173 4.175 4.203 4.271 4.276 4.311 4.346 4.348 + 4.433 4.439 4.456 4.607 4.706 4.710 4.805 4.817 + 4.835 4.891 4.924 4.965 4.983 5.020 5.043 5.084 + 5.143 5.242 5.269 5.320 5.348 5.357 5.383 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.867 + 6.044 6.070 6.133 6.719 11.505 12.746 13.638 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336458 0.000000 + 2 C -0.115247 0.000000 + 3 N -0.422876 0.000000 + 4 H 0.103906 0.000000 + 5 H 0.101048 0.000000 + 6 H 0.103583 0.000000 + 7 H 0.112671 0.000000 + 8 H 0.113567 0.000000 + 9 H 0.170045 0.000000 + 10 H 0.169761 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0851 Y -0.5160 Z 0.4333 + Tot 1.2773 + Quadrupole Moments (Debye-Ang) + XX -24.5165 XY 2.0665 YY -19.9959 + XZ -0.2264 YZ 0.0843 ZZ -19.1542 + Octopole Moments (Debye-Ang^2) + XXX 3.6004 XXY -3.1940 XYY -0.9833 + YYY -0.1043 XXZ -0.7676 XYZ 0.7496 + YYZ 0.6998 XZZ -2.5022 YZZ 0.1019 + ZZZ 3.3028 + Hexadecapole Moments (Debye-Ang^3) + XXXX -175.7010 XXXY 26.1231 XXYY -35.7136 + XYYY 18.9143 YYYY -51.1090 XXXZ 19.2661 + XXYZ -2.7301 XYYZ 4.2990 YYYZ -1.7576 + XXZZ -37.9739 XYZZ 5.9775 YYZZ -17.8640 + XZZZ 16.0184 YZZZ 0.0329 ZZZZ -67.6057 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002408 -0.0000384 0.0000584 -0.0001963 -0.0000808 -0.0000231 + 2 0.0001943 0.0001980 -0.0001192 -0.0002306 -0.0001311 -0.0001262 + 3 -0.0001700 0.0000892 -0.0000608 0.0002074 0.0000246 0.0000002 + 7 8 9 10 + 1 0.0000698 0.0000579 -0.0000683 -0.0000200 + 2 0.0000447 0.0000365 0.0000791 0.0000546 + 3 -0.0000662 0.0000718 -0.0000739 -0.0000224 + Max gradient component = 2.408E-04 + RMS gradient = 1.171E-04 + Gradient time: CPU 5.97 s wall 6.25 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2011342952 -0.3902733562 -0.1652095687 + 2 C -0.1770102970 0.2280872409 -0.4793025978 + 3 N -1.1308503912 0.2782523126 0.6263633437 + 4 H 1.4073973437 -1.2623722329 -0.7848068376 + 5 H 1.2395915972 -0.7142468251 0.8749495235 + 6 H 2.0123975751 0.3193036371 -0.3179240577 + 7 H -0.6530617236 -0.3236274084 -1.2894851024 + 8 H -0.0537233520 1.2465433456 -0.8450872354 + 9 H -1.2921467944 -0.6535414249 0.9885827053 + 10 H -0.7497313998 0.8202722444 1.3922775674 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147506948 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 120.000 120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.005210 0.014479 0.068627 0.073566 0.078902 0.081151 + 0.115251 0.143296 0.158803 0.160002 0.160330 0.160825 + 0.191858 0.226730 0.286526 0.347760 0.348382 0.348487 + 0.348661 0.359943 0.368598 0.454971 0.458180 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003960 + + Maximum Tolerance Cnvgd? + Gradient 0.000087 0.000300 YES + Displacement 0.002305 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003709 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2010336817 -0.3902419218 -0.1652926549 + 2 C -0.1769895212 0.2282110756 -0.4793437264 + 3 N -1.1308732009 0.2784894545 0.6264249098 + 4 H 1.4076988117 -1.2624247655 -0.7846231941 + 5 H 1.2395065319 -0.7137285608 0.8749849253 + 6 H 2.0123822224 0.3194314740 -0.3177029366 + 7 H -0.6536222871 -0.3236735097 -1.2890373234 + 8 H -0.0534768689 1.2464069256 -0.8458083587 + 9 H -1.2926932807 -0.6534874258 0.9880073729 + 10 H -0.7489692358 0.8194147866 1.3927487267 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6608867928 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542744 + N ( 3) 2.551824 1.461214 + H ( 4) 1.089488 2.196913 3.287829 + H ( 5) 1.090092 2.174377 2.581662 1.756034 + H ( 6) 1.088647 2.197225 3.282241 1.756680 1.757060 + H ( 7) 2.169558 1.089660 2.063823 2.320503 2.901564 2.909408 + H ( 8) 2.171524 1.089162 2.065216 2.903965 2.911197 2.325070 + H ( 9) 2.760086 2.043357 1.012674 3.287117 2.535437 3.684423 + H ( 10) 2.773675 2.044850 1.012770 3.704892 2.563717 3.286440 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738326 + H ( 9) 2.387912 2.916871 + H ( 10) 2.916799 2.382681 1.621386 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0658439825 3.46E-02 + 2 -134.9311316746 1.34E-02 + 3 -135.0962343716 3.97E-03 + 4 -135.1180698499 2.86E-03 + 5 -135.1471914053 2.87E-04 + 6 -135.1474921380 5.80E-05 + 7 -135.1475067882 8.53E-06 + 8 -135.1475071354 3.10E-06 + 9 -135.1475071723 8.88E-07 + 10 -135.1475071763 1.10E-07 + 11 -135.1475071763 2.60E-08 + 12 -135.1475071761 5.39E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.22 s wall 25.87 s + SCF energy in the final basis set = -135.1475071761 + Total energy in the final basis set = -135.1475071761 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.059 1.077 1.100 + 1.112 1.122 1.146 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.521 + 1.551 1.559 1.596 1.627 1.692 1.717 1.817 1.845 + 2.206 2.238 2.284 2.380 2.398 2.498 2.518 2.532 + 2.592 2.631 2.676 2.678 2.796 2.823 2.831 2.883 + 2.889 2.939 2.963 2.972 2.999 3.012 3.055 3.063 + 3.090 3.108 3.148 3.200 3.229 3.251 3.307 3.314 + 3.316 3.348 3.361 3.406 3.427 3.430 3.480 3.498 + 3.509 3.536 3.547 3.588 3.632 3.634 3.651 3.684 + 3.741 3.751 3.800 3.862 3.875 3.881 3.893 3.939 + 3.948 3.956 3.975 4.010 4.062 4.082 4.091 4.109 + 4.173 4.175 4.203 4.271 4.276 4.311 4.346 4.348 + 4.433 4.439 4.456 4.607 4.706 4.710 4.805 4.817 + 4.835 4.891 4.924 4.964 4.983 5.020 5.043 5.084 + 5.142 5.242 5.269 5.321 5.348 5.357 5.382 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.867 + 6.044 6.069 6.133 6.719 11.505 12.745 13.638 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.059 1.077 1.100 + 1.112 1.122 1.146 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.521 + 1.551 1.559 1.596 1.627 1.692 1.717 1.817 1.845 + 2.206 2.238 2.284 2.380 2.398 2.498 2.518 2.532 + 2.592 2.631 2.676 2.678 2.796 2.823 2.831 2.883 + 2.889 2.939 2.963 2.972 2.999 3.012 3.055 3.063 + 3.090 3.108 3.148 3.200 3.229 3.251 3.307 3.314 + 3.316 3.348 3.361 3.406 3.427 3.430 3.480 3.498 + 3.509 3.536 3.547 3.588 3.632 3.634 3.651 3.684 + 3.741 3.751 3.800 3.862 3.875 3.881 3.893 3.939 + 3.948 3.956 3.975 4.010 4.062 4.082 4.091 4.109 + 4.173 4.175 4.203 4.271 4.276 4.311 4.346 4.348 + 4.433 4.439 4.456 4.607 4.706 4.710 4.805 4.817 + 4.835 4.891 4.924 4.964 4.983 5.020 5.043 5.084 + 5.142 5.242 5.269 5.321 5.348 5.357 5.382 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.867 + 6.044 6.069 6.133 6.719 11.505 12.745 13.638 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336506 0.000000 + 2 C -0.115218 0.000000 + 3 N -0.422831 0.000000 + 4 H 0.103954 0.000000 + 5 H 0.101053 0.000000 + 6 H 0.103563 0.000000 + 7 H 0.112665 0.000000 + 8 H 0.113570 0.000000 + 9 H 0.170060 0.000000 + 10 H 0.169691 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0856 Y -0.5179 Z 0.4327 + Tot 1.2783 + Quadrupole Moments (Debye-Ang) + XX -24.5141 XY 2.0702 YY -19.9996 + XZ -0.2239 YZ 0.0829 ZZ -19.1547 + Octopole Moments (Debye-Ang^2) + XXX 3.5989 XXY -3.2040 XYY -0.9774 + YYY -0.1155 XXZ -0.7701 XYZ 0.7539 + YYZ 0.6942 XZZ -2.4986 YZZ 0.1008 + ZZZ 3.3046 + Hexadecapole Moments (Debye-Ang^3) + XXXX -175.6871 XXXY 26.1273 XXYY -35.7153 + XYYY 18.9167 YYYY -51.1112 XXXZ 19.2701 + XXYZ -2.7325 XYYZ 4.3020 YYYZ -1.7616 + XXZZ -37.9786 XYZZ 5.9800 YYZZ -17.8684 + XZZZ 16.0225 YZZZ 0.0311 ZZZZ -67.6089 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001485 0.0000488 -0.0000251 -0.0001688 -0.0000684 0.0000182 + 2 0.0001204 0.0002535 -0.0001535 -0.0002312 -0.0000848 -0.0000981 + 3 -0.0002194 0.0001245 -0.0000679 0.0002127 0.0000087 0.0000307 + 7 8 9 10 + 1 0.0000264 0.0000927 -0.0000717 -0.0000006 + 2 0.0000613 0.0000285 0.0000686 0.0000353 + 3 -0.0000275 0.0000193 -0.0000599 -0.0000213 + Max gradient component = 2.535E-04 + RMS gradient = 1.119E-04 + Gradient time: CPU 5.94 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2010336817 -0.3902419218 -0.1652926549 + 2 C -0.1769895212 0.2282110756 -0.4793437264 + 3 N -1.1308732009 0.2784894545 0.6264249098 + 4 H 1.4076988117 -1.2624247655 -0.7846231941 + 5 H 1.2395065319 -0.7137285608 0.8749849253 + 6 H 2.0123822224 0.3194314740 -0.3177029366 + 7 H -0.6536222871 -0.3236735097 -1.2890373234 + 8 H -0.0534768689 1.2464069256 -0.8458083587 + 9 H -1.2926932807 -0.6534874258 0.9880073729 + 10 H -0.7489692358 0.8194147866 1.3927487267 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147507176 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 120.000 120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.005628 0.014273 0.052352 0.073911 0.077773 0.081136 + 0.114710 0.145405 0.158023 0.160010 0.160352 0.161503 + 0.194881 0.227000 0.285411 0.346271 0.348163 0.348476 + 0.348668 0.363168 0.364445 0.454197 0.458670 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.000930 + + Maximum Tolerance Cnvgd? + Gradient 0.000033 0.000300 YES + Displacement 0.000526 0.001200 YES + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542744 + N ( 3) 2.551824 1.461214 + H ( 4) 1.089488 2.196913 3.287829 + H ( 5) 1.090092 2.174377 2.581662 1.756034 + H ( 6) 1.088647 2.197225 3.282241 1.756680 1.757060 + H ( 7) 2.169558 1.089660 2.063823 2.320503 2.901564 2.909408 + H ( 8) 2.171524 1.089162 2.065216 2.903965 2.911197 2.325070 + H ( 9) 2.760086 2.043357 1.012674 3.287117 2.535437 3.684423 + H ( 10) 2.773675 2.044850 1.012770 3.704892 2.563717 3.286440 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738326 + H ( 9) 2.387912 2.916871 + H ( 10) 2.916799 2.382681 1.621386 + + Final energy is -135.147507176083 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2010336817 -0.3902419218 -0.1652926549 + 2 C -0.1769895212 0.2282110756 -0.4793437264 + 3 N -1.1308732009 0.2784894545 0.6264249098 + 4 H 1.4076988117 -1.2624247655 -0.7846231941 + 5 H 1.2395065319 -0.7137285608 0.8749849253 + 6 H 2.0123822224 0.3194314740 -0.3177029366 + 7 H -0.6536222871 -0.3236735097 -1.2890373234 + 8 H -0.0534768689 1.2464069256 -0.8458083587 + 9 H -1.2926932807 -0.6534874258 0.9880073729 + 10 H -0.7489692358 0.8194147866 1.3927487267 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089162 +H 1 1.089660 2 105.846463 +N 1 1.461214 2 107.246340 3 114.100240 0 +H 4 1.012674 1 110.050575 2 -178.801459 0 +H 4 1.012770 1 110.170466 2 64.232850 0 +C 1 1.542744 2 109.996208 3 -118.569442 0 +H 7 1.088647 1 112.078752 2 -3.053977 0 +H 7 1.089488 1 112.001942 2 117.884980 0 +H 7 1.090092 1 110.166548 2 -122.704929 0 +$end + +PES scan, value: 120.0000 energy: -135.1475071761 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542744 + N ( 3) 2.551824 1.461214 + H ( 4) 1.089488 2.196913 3.287829 + H ( 5) 1.090092 2.174377 2.581662 1.756034 + H ( 6) 1.088647 2.197225 3.282241 1.756680 1.757060 + H ( 7) 2.169558 1.089660 2.063823 2.320503 2.901564 2.909408 + H ( 8) 2.171524 1.089162 2.065216 2.903965 2.911197 2.325070 + H ( 9) 2.760086 2.043357 1.012674 3.287117 2.535437 3.684423 + H ( 10) 2.773675 2.044850 1.012770 3.704892 2.563717 3.286440 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738326 + H ( 9) 2.387912 2.916871 + H ( 10) 2.916799 2.382681 1.621386 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0658439886 3.46E-02 + 2 -134.9311316806 1.34E-02 + 3 -135.0962343776 3.97E-03 + 4 -135.1180698560 2.86E-03 + 5 -135.1471914113 2.87E-04 + 6 -135.1474921441 5.80E-05 + 7 -135.1475067943 8.53E-06 + 8 -135.1475071415 3.10E-06 + 9 -135.1475071783 8.88E-07 + 10 -135.1475071823 1.10E-07 + 11 -135.1475071823 2.60E-08 + 12 -135.1475071821 5.39E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.90 s wall 24.51 s + SCF energy in the final basis set = -135.1475071821 + Total energy in the final basis set = -135.1475071821 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.059 1.077 1.100 + 1.112 1.122 1.146 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.521 + 1.551 1.559 1.596 1.627 1.692 1.717 1.817 1.845 + 2.206 2.238 2.284 2.380 2.398 2.498 2.518 2.532 + 2.592 2.631 2.676 2.678 2.796 2.823 2.831 2.883 + 2.889 2.939 2.963 2.972 2.999 3.012 3.055 3.063 + 3.090 3.108 3.148 3.200 3.229 3.251 3.307 3.314 + 3.316 3.348 3.361 3.406 3.427 3.430 3.480 3.498 + 3.509 3.536 3.547 3.588 3.632 3.634 3.651 3.684 + 3.741 3.751 3.800 3.862 3.875 3.881 3.893 3.939 + 3.948 3.956 3.975 4.010 4.062 4.082 4.091 4.109 + 4.173 4.175 4.203 4.271 4.276 4.311 4.346 4.348 + 4.433 4.439 4.456 4.607 4.706 4.710 4.805 4.817 + 4.835 4.891 4.924 4.964 4.983 5.020 5.043 5.084 + 5.142 5.242 5.269 5.321 5.348 5.357 5.382 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.867 + 6.044 6.069 6.133 6.719 11.505 12.745 13.638 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.059 1.077 1.100 + 1.112 1.122 1.146 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.521 + 1.551 1.559 1.596 1.627 1.692 1.717 1.817 1.845 + 2.206 2.238 2.284 2.380 2.398 2.498 2.518 2.532 + 2.592 2.631 2.676 2.678 2.796 2.823 2.831 2.883 + 2.889 2.939 2.963 2.972 2.999 3.012 3.055 3.063 + 3.090 3.108 3.148 3.200 3.229 3.251 3.307 3.314 + 3.316 3.348 3.361 3.406 3.427 3.430 3.480 3.498 + 3.509 3.536 3.547 3.588 3.632 3.634 3.651 3.684 + 3.741 3.751 3.800 3.862 3.875 3.881 3.893 3.939 + 3.948 3.956 3.975 4.010 4.062 4.082 4.091 4.109 + 4.173 4.175 4.203 4.271 4.276 4.311 4.346 4.348 + 4.433 4.439 4.456 4.607 4.706 4.710 4.805 4.817 + 4.835 4.891 4.924 4.964 4.983 5.020 5.043 5.084 + 5.142 5.242 5.269 5.321 5.348 5.357 5.382 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.867 + 6.044 6.069 6.133 6.719 11.505 12.745 13.638 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336506 0.000000 + 2 C -0.115218 0.000000 + 3 N -0.422831 0.000000 + 4 H 0.103954 0.000000 + 5 H 0.101053 0.000000 + 6 H 0.103563 0.000000 + 7 H 0.112665 0.000000 + 8 H 0.113570 0.000000 + 9 H 0.170060 0.000000 + 10 H 0.169691 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0856 Y -0.5179 Z 0.4327 + Tot 1.2783 + Quadrupole Moments (Debye-Ang) + XX -24.5141 XY 2.0702 YY -19.9996 + XZ -0.2239 YZ 0.0829 ZZ -19.1547 + Octopole Moments (Debye-Ang^2) + XXX 3.5989 XXY -3.2040 XYY -0.9774 + YYY -0.1155 XXZ -0.7701 XYZ 0.7539 + YYZ 0.6942 XZZ -2.4986 YZZ 0.1008 + ZZZ 3.3046 + Hexadecapole Moments (Debye-Ang^3) + XXXX -175.6871 XXXY 26.1273 XXYY -35.7153 + XYYY 18.9167 YYYY -51.1112 XXXZ 19.2701 + XXYZ -2.7325 XYYZ 4.3020 YYYZ -1.7616 + XXZZ -37.9786 XYZZ 5.9800 YYZZ -17.8684 + XZZZ 16.0225 YZZZ 0.0311 ZZZZ -67.6089 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001485 0.0000488 -0.0000251 -0.0001688 -0.0000684 0.0000182 + 2 0.0001204 0.0002535 -0.0001535 -0.0002312 -0.0000848 -0.0000981 + 3 -0.0002194 0.0001245 -0.0000679 0.0002127 0.0000087 0.0000307 + 7 8 9 10 + 1 0.0000264 0.0000927 -0.0000717 -0.0000006 + 2 0.0000613 0.0000285 0.0000686 0.0000353 + 3 -0.0000275 0.0000193 -0.0000599 -0.0000213 + Max gradient component = 2.535E-04 + RMS gradient = 1.119E-04 + Gradient time: CPU 5.90 s wall 6.35 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2010336817 -0.3902419218 -0.1652926549 + 2 C -0.1769895212 0.2282110756 -0.4793437264 + 3 N -1.1308732009 0.2784894545 0.6264249098 + 4 H 1.4076988117 -1.2624247655 -0.7846231941 + 5 H 1.2395065319 -0.7137285608 0.8749849253 + 6 H 2.0123822224 0.3194314740 -0.3177029366 + 7 H -0.6536222871 -0.3236735097 -1.2890373234 + 8 H -0.0534768689 1.2464069256 -0.8458083587 + 9 H -1.2926932807 -0.6534874258 0.9880073729 + 10 H -0.7489692358 0.8194147866 1.3927487267 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147507182 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 120.000 130.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053762 0.071710 0.074984 0.080970 + 0.082764 0.115600 0.136725 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220114 0.282772 0.348020 0.348519 + 0.348719 0.349096 0.349695 0.368128 0.455119 0.455277 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01558194 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01444689 + Step Taken. Stepsize is 0.171947 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171947 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.293625 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1908620978 -0.4142894874 -0.1508239957 + 2 C -0.1883351933 0.1919788237 -0.4828443217 + 3 N -1.1303913926 0.3010385297 0.6288523965 + 4 H 1.4613523155 -1.2108295017 -0.8431560433 + 5 H 1.2475032948 -0.7613475053 0.8809964591 + 6 H 1.9717217027 0.3315782551 -0.2890941079 + 7 H -0.6421108184 -0.3444239750 -1.3157452093 + 8 H -0.0643275116 1.2195615376 -0.8219065915 + 9 H -1.3167913312 -0.6155077345 1.0170869029 + 10 H -0.7254863107 0.8506385906 1.3769922515 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6471157266 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542720 + N ( 3) 2.551040 1.461244 + H ( 4) 1.089479 2.195260 3.342109 + H ( 5) 1.090097 2.197846 2.616605 1.794566 + H ( 6) 1.088659 2.173217 3.235222 1.716532 1.757296 + H ( 7) 2.172950 1.089662 2.106300 2.323479 2.927480 2.888445 + H ( 8) 2.166869 1.089159 2.021108 2.869660 2.923145 2.284272 + H ( 9) 2.773595 2.043341 1.012684 3.396026 2.572041 3.662977 + H ( 10) 2.758017 2.044836 1.012779 3.736438 2.595611 3.212507 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738896 + H ( 9) 2.443519 2.884102 + H ( 10) 2.947195 2.325595 1.621345 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.86E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0669147457 3.46E-02 + 2 -134.9296773609 1.34E-02 + 3 -135.0947962865 3.97E-03 + 4 -135.1167028842 2.86E-03 + 5 -135.1458878916 2.86E-04 + 6 -135.1461858043 5.83E-05 + 7 -135.1462005833 8.54E-06 + 8 -135.1462009311 3.03E-06 + 9 -135.1462009662 8.97E-07 + 10 -135.1462009703 1.11E-07 + 11 -135.1462009703 2.58E-08 + 12 -135.1462009701 5.10E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.04 s wall 25.19 s + SCF energy in the final basis set = -135.1462009701 + Total energy in the final basis set = -135.1462009701 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.695 -0.568 -0.506 + -0.476 -0.473 -0.425 -0.391 -0.303 + -- Virtual -- + 0.067 0.105 0.112 0.114 0.138 0.152 0.200 0.228 + 0.256 0.305 0.315 0.346 0.369 0.385 0.410 0.450 + 0.465 0.472 0.505 0.509 0.522 0.528 0.534 0.587 + 0.598 0.603 0.613 0.645 0.785 0.825 0.851 0.892 + 0.943 0.950 0.971 0.992 1.019 1.052 1.078 1.100 + 1.104 1.130 1.146 1.157 1.224 1.234 1.290 1.317 + 1.328 1.335 1.348 1.369 1.390 1.408 1.443 1.530 + 1.545 1.558 1.595 1.628 1.692 1.720 1.801 1.848 + 2.200 2.238 2.284 2.383 2.404 2.492 2.515 2.533 + 2.585 2.629 2.681 2.684 2.789 2.819 2.830 2.883 + 2.889 2.940 2.961 2.972 2.992 3.014 3.061 3.066 + 3.089 3.110 3.158 3.192 3.231 3.254 3.298 3.306 + 3.329 3.344 3.362 3.402 3.424 3.432 3.480 3.492 + 3.510 3.532 3.560 3.585 3.623 3.645 3.652 3.673 + 3.735 3.747 3.810 3.868 3.872 3.882 3.895 3.919 + 3.950 3.957 3.983 4.011 4.038 4.082 4.102 4.107 + 4.163 4.187 4.200 4.268 4.279 4.302 4.341 4.352 + 4.426 4.441 4.463 4.592 4.706 4.721 4.783 4.826 + 4.846 4.896 4.940 4.958 4.985 5.014 5.036 5.087 + 5.148 5.210 5.274 5.294 5.347 5.375 5.408 5.450 + 5.521 5.584 5.665 5.721 5.752 5.773 5.842 5.870 + 6.039 6.069 6.143 6.718 11.519 12.713 13.651 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.695 -0.568 -0.506 + -0.476 -0.473 -0.425 -0.391 -0.303 + -- Virtual -- + 0.067 0.105 0.112 0.114 0.138 0.152 0.200 0.228 + 0.256 0.305 0.315 0.346 0.369 0.385 0.410 0.450 + 0.465 0.472 0.505 0.509 0.522 0.528 0.534 0.587 + 0.598 0.603 0.613 0.645 0.785 0.825 0.851 0.892 + 0.943 0.950 0.971 0.992 1.019 1.052 1.078 1.100 + 1.104 1.130 1.146 1.157 1.224 1.234 1.290 1.317 + 1.328 1.335 1.348 1.369 1.390 1.408 1.443 1.530 + 1.545 1.558 1.595 1.628 1.692 1.720 1.801 1.848 + 2.200 2.238 2.284 2.383 2.404 2.492 2.515 2.533 + 2.585 2.629 2.681 2.684 2.789 2.819 2.830 2.883 + 2.889 2.940 2.961 2.972 2.992 3.014 3.061 3.066 + 3.089 3.110 3.158 3.192 3.231 3.254 3.298 3.306 + 3.329 3.344 3.362 3.402 3.424 3.432 3.480 3.492 + 3.510 3.532 3.560 3.585 3.623 3.645 3.652 3.673 + 3.735 3.747 3.810 3.868 3.872 3.882 3.895 3.919 + 3.950 3.957 3.983 4.011 4.038 4.082 4.102 4.107 + 4.163 4.187 4.200 4.268 4.279 4.302 4.341 4.352 + 4.426 4.441 4.463 4.592 4.706 4.721 4.783 4.826 + 4.846 4.896 4.940 4.958 4.985 5.014 5.036 5.087 + 5.148 5.210 5.274 5.294 5.347 5.375 5.408 5.450 + 5.521 5.584 5.665 5.721 5.752 5.773 5.842 5.870 + 6.039 6.069 6.143 6.718 11.519 12.713 13.651 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335957 0.000000 + 2 C -0.118835 0.000000 + 3 N -0.423134 0.000000 + 4 H 0.101420 0.000000 + 5 H 0.104748 0.000000 + 6 H 0.102796 0.000000 + 7 H 0.114966 0.000000 + 8 H 0.113574 0.000000 + 9 H 0.168434 0.000000 + 10 H 0.171987 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0904 Y -0.5080 Z 0.4242 + Tot 1.2755 + Quadrupole Moments (Debye-Ang) + XX -24.4665 XY 2.0812 YY -20.1996 + XZ -0.2694 YZ 0.1505 ZZ -18.9861 + Octopole Moments (Debye-Ang^2) + XXX 3.6451 XXY -3.3142 XYY -0.8533 + YYY 0.7111 XXZ -0.8521 XYZ 0.8477 + YYZ 0.7654 XZZ -2.2367 YZZ 0.0555 + ZZZ 2.9465 + Hexadecapole Moments (Debye-Ang^3) + XXXX -175.1876 XXXY 26.9160 XXYY -35.9614 + XYYY 20.1246 YYYY -52.0103 XXXZ 18.6820 + XXYZ -2.9667 XYYZ 4.3443 YYYZ -2.4386 + XXZZ -37.5264 XYZZ 6.1130 YYZZ -17.9506 + XZZZ 15.7076 YZZZ -0.4688 ZZZZ -67.7438 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0040927 -0.0032222 0.0033621 0.0026543 0.0013974 -0.0008850 + 2 -0.0060075 -0.0088453 0.0071012 0.0045102 0.0026438 -0.0017388 + 3 0.0074941 -0.0050312 0.0014910 -0.0040354 0.0023625 -0.0033267 + 7 8 9 10 + 1 0.0037194 -0.0027435 0.0003964 -0.0005862 + 2 0.0011814 0.0009779 0.0001891 -0.0000121 + 3 -0.0035757 0.0046910 -0.0009621 0.0008924 + Max gradient component = 8.845E-03 + RMS gradient = 3.745E-03 + Gradient time: CPU 5.94 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1908620978 -0.4142894874 -0.1508239957 + 2 C -0.1883351933 0.1919788237 -0.4828443217 + 3 N -1.1303913926 0.3010385297 0.6288523965 + 4 H 1.4613523155 -1.2108295017 -0.8431560433 + 5 H 1.2475032948 -0.7613475053 0.8809964591 + 6 H 1.9717217027 0.3315782551 -0.2890941079 + 7 H -0.6421108184 -0.3444239750 -1.3157452093 + 8 H -0.0643275116 1.2195615376 -0.8219065915 + 9 H -1.3167913312 -0.6155077345 1.0170869029 + 10 H -0.7254863107 0.8506385906 1.3769922515 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146200970 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 129.852 130.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.954579 0.045008 0.064620 0.071711 0.075603 0.080985 + 0.082764 0.115600 0.147714 0.160000 0.164684 0.220125 + 0.282778 0.348318 0.348648 0.348722 0.349257 0.351050 + 0.368183 0.455158 0.455442 1.050617 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00006152 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00078129 + Step Taken. Stepsize is 0.091791 + + Maximum Tolerance Cnvgd? + Gradient 0.008843 0.000300 NO + Displacement 0.067511 0.001200 NO + Energy change 0.001306 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.077999 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1926292731 -0.4103186876 -0.1532531768 + 2 C -0.1883155610 0.1936368303 -0.4829214069 + 3 N -1.1309800250 0.2986106327 0.6292102695 + 4 H 1.4678348033 -1.2033029913 -0.8479160896 + 5 H 1.2380433562 -0.7719975826 0.8723702201 + 6 H 1.9764633627 0.3382149130 -0.2711635853 + 7 H -0.6581518958 -0.3472407500 -1.3030122855 + 8 H -0.0548751977 1.2155158304 -0.8384228698 + 9 H -1.3168651925 -0.6160948327 1.0233314805 + 10 H -0.7217860702 0.8513741706 1.3721351843 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6320621448 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542871 + N ( 3) 2.552252 1.461668 + H ( 4) 1.089550 2.197156 3.345368 + H ( 5) 1.088475 2.191749 2.611054 1.788355 + H ( 6) 1.090230 2.179911 3.235498 1.722679 1.756561 + H ( 7) 2.179751 1.088965 2.091453 2.336616 2.916893 2.911316 + H ( 8) 2.160801 1.090149 2.037809 2.858220 2.923809 2.284245 + H ( 9) 2.779255 2.048923 1.013198 3.406015 2.564109 3.665029 + H ( 10) 2.753845 2.039226 1.012386 3.734269 2.593460 3.200674 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738388 + H ( 9) 2.432707 2.900611 + H ( 10) 2.932088 2.337506 1.621496 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.89E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0654658685 3.46E-02 + 2 -134.9301259507 1.34E-02 + 3 -135.0953715791 3.97E-03 + 4 -135.1172988350 2.86E-03 + 5 -135.1464664841 2.87E-04 + 6 -135.1467659341 5.83E-05 + 7 -135.1467806929 8.55E-06 + 8 -135.1467810410 3.06E-06 + 9 -135.1467810766 8.95E-07 + 10 -135.1467810807 1.11E-07 + 11 -135.1467810807 2.58E-08 + 12 -135.1467810805 5.12E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.19 s wall 25.03 s + SCF energy in the final basis set = -135.1467810805 + Total energy in the final basis set = -135.1467810805 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.821 -0.696 -0.568 -0.505 + -0.477 -0.474 -0.424 -0.392 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.138 0.152 0.199 0.228 + 0.256 0.305 0.317 0.346 0.368 0.384 0.411 0.451 + 0.465 0.472 0.506 0.510 0.521 0.527 0.534 0.588 + 0.598 0.603 0.613 0.645 0.785 0.822 0.853 0.890 + 0.942 0.951 0.971 0.993 1.019 1.052 1.079 1.100 + 1.104 1.131 1.150 1.155 1.225 1.237 1.290 1.316 + 1.327 1.335 1.346 1.368 1.389 1.406 1.443 1.529 + 1.545 1.558 1.596 1.628 1.692 1.720 1.805 1.848 + 2.203 2.239 2.285 2.380 2.402 2.493 2.516 2.532 + 2.587 2.630 2.680 2.682 2.791 2.818 2.831 2.881 + 2.889 2.940 2.961 2.973 2.993 3.014 3.059 3.063 + 3.089 3.109 3.156 3.194 3.232 3.254 3.304 3.306 + 3.324 3.345 3.362 3.402 3.425 3.432 3.479 3.489 + 3.511 3.535 3.558 3.586 3.626 3.643 3.652 3.675 + 3.735 3.747 3.809 3.869 3.872 3.880 3.896 3.922 + 3.949 3.958 3.981 4.012 4.042 4.082 4.099 4.110 + 4.166 4.182 4.199 4.266 4.282 4.303 4.341 4.352 + 4.432 4.438 4.462 4.593 4.708 4.720 4.788 4.823 + 4.845 4.896 4.936 4.958 4.984 5.016 5.035 5.084 + 5.146 5.214 5.276 5.297 5.346 5.374 5.402 5.445 + 5.520 5.581 5.665 5.728 5.749 5.778 5.836 5.869 + 6.040 6.068 6.139 6.718 11.518 12.713 13.641 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.821 -0.696 -0.568 -0.505 + -0.477 -0.474 -0.424 -0.392 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.138 0.152 0.199 0.228 + 0.256 0.305 0.317 0.346 0.368 0.384 0.411 0.451 + 0.465 0.472 0.506 0.510 0.521 0.527 0.534 0.588 + 0.598 0.603 0.613 0.645 0.785 0.822 0.853 0.890 + 0.942 0.951 0.971 0.993 1.019 1.052 1.079 1.100 + 1.104 1.131 1.150 1.155 1.225 1.237 1.290 1.316 + 1.327 1.335 1.346 1.368 1.389 1.406 1.443 1.529 + 1.545 1.558 1.596 1.628 1.692 1.720 1.805 1.848 + 2.203 2.239 2.285 2.380 2.402 2.493 2.516 2.532 + 2.587 2.630 2.680 2.682 2.791 2.818 2.831 2.881 + 2.889 2.940 2.961 2.973 2.993 3.014 3.059 3.063 + 3.089 3.109 3.156 3.194 3.232 3.254 3.304 3.306 + 3.324 3.345 3.362 3.402 3.425 3.432 3.479 3.489 + 3.511 3.535 3.558 3.586 3.626 3.643 3.652 3.675 + 3.735 3.747 3.809 3.869 3.872 3.880 3.896 3.922 + 3.949 3.958 3.981 4.012 4.042 4.082 4.099 4.110 + 4.166 4.182 4.199 4.266 4.282 4.303 4.341 4.352 + 4.432 4.438 4.462 4.593 4.708 4.720 4.788 4.823 + 4.845 4.896 4.936 4.958 4.984 5.016 5.035 5.084 + 5.146 5.214 5.276 5.297 5.346 5.374 5.402 5.445 + 5.520 5.581 5.665 5.728 5.749 5.778 5.836 5.869 + 6.040 6.068 6.139 6.718 11.518 12.713 13.641 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335715 0.000000 + 2 C -0.117767 0.000000 + 3 N -0.422981 0.000000 + 4 H 0.101795 0.000000 + 5 H 0.104341 0.000000 + 6 H 0.102433 0.000000 + 7 H 0.114673 0.000000 + 8 H 0.112929 0.000000 + 9 H 0.169458 0.000000 + 10 H 0.170833 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0912 Y -0.5109 Z 0.4259 + Tot 1.2779 + Quadrupole Moments (Debye-Ang) + XX -24.4422 XY 2.1080 YY -20.1857 + XZ -0.2655 YZ 0.1124 ZZ -19.0264 + Octopole Moments (Debye-Ang^2) + XXX 3.6306 XXY -3.3387 XYY -0.8250 + YYY 0.6305 XXZ -0.8465 XYZ 0.8729 + YYZ 0.7698 XZZ -2.2730 YZZ 0.0345 + ZZZ 2.9708 + Hexadecapole Moments (Debye-Ang^3) + XXXX -175.3450 XXXY 26.7953 XXYY -35.9400 + XYYY 19.9596 YYYY -51.8529 XXXZ 18.7642 + XXYZ -2.9330 XYYZ 4.3546 YYYZ -2.4145 + XXZZ -37.5975 XYZZ 6.1262 YYZZ -17.8927 + XZZZ 15.7285 YZZZ -0.5363 ZZZZ -67.8933 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0037995 -0.0024087 0.0015505 0.0024637 0.0010364 0.0002215 + 2 -0.0053839 -0.0069786 0.0040223 0.0038511 0.0028580 -0.0010576 + 3 0.0070525 -0.0036317 0.0010079 -0.0033385 0.0011621 -0.0028505 + 7 8 9 10 + 1 0.0018749 -0.0006627 -0.0003107 0.0000345 + 2 0.0016736 0.0011663 0.0000087 -0.0001599 + 3 -0.0022468 0.0030074 0.0000219 -0.0001843 + Max gradient component = 7.052E-03 + RMS gradient = 2.914E-03 + Gradient time: CPU 6.00 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1926292731 -0.4103186876 -0.1532531768 + 2 C -0.1883155610 0.1936368303 -0.4829214069 + 3 N -1.1309800250 0.2986106327 0.6292102695 + 4 H 1.4678348033 -1.2033029913 -0.8479160896 + 5 H 1.2380433562 -0.7719975826 0.8723702201 + 6 H 1.9764633627 0.3382149130 -0.2711635853 + 7 H -0.6581518958 -0.3472407500 -1.3030122855 + 8 H -0.0548751977 1.2155158304 -0.8384228698 + 9 H -1.3168651925 -0.6160948327 1.0233314805 + 10 H -0.7217860702 0.8513741706 1.3721351843 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146781081 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 130.000 130.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.937041 0.018952 0.045022 0.071707 0.074505 0.081008 + 0.082842 0.115599 0.145823 0.159969 0.160000 0.207648 + 0.221582 0.283295 0.348382 0.348717 0.348722 0.349370 + 0.360412 0.371060 0.455188 0.458741 1.076702 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00136938 + Step Taken. Stepsize is 0.258651 + + Maximum Tolerance Cnvgd? + Gradient 0.003920 0.000300 NO + Displacement 0.189335 0.001200 NO + Energy change -0.000580 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.212623 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1962385687 -0.3992609587 -0.1612361232 + 2 C -0.1859307450 0.2032798033 -0.4839679443 + 3 N -1.1255221018 0.2993333280 0.6310408526 + 4 H 1.4729079816 -1.1878480840 -0.8605594170 + 5 H 1.2062118760 -0.8127934145 0.8445571157 + 6 H 1.9861625871 0.3520934625 -0.2157555004 + 7 H -0.6812452424 -0.3635115213 -1.2703021555 + 8 H -0.0514577341 1.2089195908 -0.8833522042 + 9 H -1.2873639150 -0.6175269724 1.0304285098 + 10 H -0.7260044220 0.8657122992 1.3695046069 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6675382360 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541948 + N ( 3) 2.550747 1.461268 + H ( 4) 1.089710 2.197454 3.344909 + H ( 5) 1.087533 2.176108 2.592180 1.766130 + H ( 6) 1.091552 2.193644 3.225280 1.746603 1.757711 + H ( 7) 2.180883 1.088536 2.062002 2.342605 2.870014 2.956218 + H ( 8) 2.159732 1.090368 2.067450 2.840547 2.941892 2.309055 + H ( 9) 2.763329 2.044572 1.013082 3.394142 2.508106 3.634434 + H ( 10) 2.763755 2.041043 1.012782 3.745065 2.612740 3.183191 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737499 + H ( 9) 2.392753 2.919919 + H ( 10) 2.912314 2.376588 1.621757 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.97E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0663625519 3.46E-02 + 2 -134.9309539615 1.34E-02 + 3 -135.0962118996 3.97E-03 + 4 -135.1181929180 2.86E-03 + 5 -135.1473357517 2.88E-04 + 6 -135.1476381774 5.82E-05 + 7 -135.1476529020 8.54E-06 + 8 -135.1476532490 3.10E-06 + 9 -135.1476532858 8.92E-07 + 10 -135.1476532898 1.09E-07 + 11 -135.1476532898 2.55E-08 + 12 -135.1476532896 5.12E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.04 s wall 25.45 s + SCF energy in the final basis set = -135.1476532896 + Total energy in the final basis set = -135.1476532896 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.504 + -0.479 -0.474 -0.422 -0.394 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.153 0.196 0.229 + 0.257 0.304 0.320 0.341 0.367 0.383 0.413 0.451 + 0.466 0.474 0.508 0.510 0.522 0.528 0.533 0.587 + 0.598 0.604 0.612 0.646 0.784 0.812 0.859 0.883 + 0.941 0.955 0.971 0.997 1.018 1.047 1.085 1.099 + 1.105 1.133 1.154 1.159 1.228 1.241 1.292 1.312 + 1.323 1.335 1.341 1.368 1.385 1.405 1.446 1.521 + 1.553 1.559 1.596 1.627 1.691 1.719 1.814 1.847 + 2.208 2.240 2.287 2.378 2.399 2.497 2.512 2.532 + 2.592 2.632 2.676 2.682 2.800 2.816 2.837 2.873 + 2.892 2.941 2.959 2.975 3.003 3.012 3.052 3.055 + 3.093 3.109 3.151 3.199 3.230 3.255 3.307 3.315 + 3.320 3.346 3.364 3.398 3.428 3.435 3.480 3.482 + 3.506 3.544 3.556 3.587 3.636 3.637 3.652 3.684 + 3.738 3.751 3.803 3.862 3.873 3.880 3.898 3.935 + 3.945 3.960 3.982 4.014 4.057 4.083 4.091 4.118 + 4.156 4.175 4.203 4.262 4.287 4.307 4.342 4.346 + 4.430 4.445 4.459 4.607 4.708 4.715 4.801 4.818 + 4.840 4.897 4.931 4.956 4.979 5.023 5.047 5.085 + 5.143 5.231 5.277 5.307 5.344 5.372 5.384 5.433 + 5.517 5.576 5.668 5.738 5.744 5.793 5.824 5.869 + 6.045 6.069 6.133 6.720 11.537 12.733 13.602 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.504 + -0.479 -0.474 -0.422 -0.394 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.153 0.196 0.229 + 0.257 0.304 0.320 0.341 0.367 0.383 0.413 0.451 + 0.466 0.474 0.508 0.510 0.522 0.528 0.533 0.587 + 0.598 0.604 0.612 0.646 0.784 0.812 0.859 0.883 + 0.941 0.955 0.971 0.997 1.018 1.047 1.085 1.099 + 1.105 1.133 1.154 1.159 1.228 1.241 1.292 1.312 + 1.323 1.335 1.341 1.368 1.385 1.405 1.446 1.521 + 1.553 1.559 1.596 1.627 1.691 1.719 1.814 1.847 + 2.208 2.240 2.287 2.378 2.399 2.497 2.512 2.532 + 2.592 2.632 2.676 2.682 2.800 2.816 2.837 2.873 + 2.892 2.941 2.959 2.975 3.003 3.012 3.052 3.055 + 3.093 3.109 3.151 3.199 3.230 3.255 3.307 3.315 + 3.320 3.346 3.364 3.398 3.428 3.435 3.480 3.482 + 3.506 3.544 3.556 3.587 3.636 3.637 3.652 3.684 + 3.738 3.751 3.803 3.862 3.873 3.880 3.898 3.935 + 3.945 3.960 3.982 4.014 4.057 4.083 4.091 4.118 + 4.156 4.175 4.203 4.262 4.287 4.307 4.342 4.346 + 4.430 4.445 4.459 4.607 4.708 4.715 4.801 4.818 + 4.840 4.897 4.931 4.956 4.979 5.023 5.047 5.085 + 5.143 5.231 5.277 5.307 5.344 5.372 5.384 5.433 + 5.517 5.576 5.668 5.738 5.744 5.793 5.824 5.869 + 6.045 6.069 6.133 6.720 11.537 12.733 13.602 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334248 0.000000 + 2 C -0.114871 0.000000 + 3 N -0.422491 0.000000 + 4 H 0.102324 0.000000 + 5 H 0.101196 0.000000 + 6 H 0.103321 0.000000 + 7 H 0.112715 0.000000 + 8 H 0.112123 0.000000 + 9 H 0.170301 0.000000 + 10 H 0.169630 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0973 Y -0.5034 Z 0.4327 + Tot 1.2825 + Quadrupole Moments (Debye-Ang) + XX -24.4864 XY 2.0858 YY -20.0577 + XZ -0.2384 YZ 0.0708 ZZ -19.1297 + Octopole Moments (Debye-Ang^2) + XXX 3.6252 XXY -3.2629 XYY -0.8370 + YYY 0.2920 XXZ -0.8254 XYZ 0.8544 + YYZ 0.8305 XZZ -2.4182 YZZ 0.0193 + ZZZ 3.0865 + Hexadecapole Moments (Debye-Ang^3) + XXXX -175.0021 XXXY 26.5472 XXYY -35.7227 + XYYY 19.5829 YYYY -51.6809 XXXZ 19.1843 + XXYZ -2.7322 XYYZ 4.3616 YYYZ -2.3799 + XXZZ -37.8124 XYZZ 6.0711 YYZZ -17.7169 + XZZZ 15.6312 YZZZ -0.6325 ZZZZ -68.2923 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0018278 -0.0005817 -0.0007471 0.0009877 0.0002214 0.0011424 + 2 -0.0022417 -0.0019827 -0.0011127 0.0009180 0.0019341 0.0002210 + 3 0.0031938 -0.0001639 -0.0004179 -0.0007751 -0.0004558 -0.0013026 + 7 8 9 10 + 1 -0.0008041 0.0015141 -0.0002204 0.0003156 + 2 0.0016140 0.0005641 -0.0000215 0.0001075 + 3 0.0000070 0.0001318 0.0002918 -0.0005092 + Max gradient component = 3.194E-03 + RMS gradient = 1.165E-03 + Gradient time: CPU 5.93 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1962385687 -0.3992609587 -0.1612361232 + 2 C -0.1859307450 0.2032798033 -0.4839679443 + 3 N -1.1255221018 0.2993333280 0.6310408526 + 4 H 1.4729079816 -1.1878480840 -0.8605594170 + 5 H 1.2062118760 -0.8127934145 0.8445571157 + 6 H 1.9861625871 0.3520934625 -0.2157555004 + 7 H -0.6812452424 -0.3635115213 -1.2703021555 + 8 H -0.0514577341 1.2089195908 -0.8833522042 + 9 H -1.2873639150 -0.6175269724 1.0304285098 + 10 H -0.7260044220 0.8657122992 1.3695046069 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147653290 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 129.999 130.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.907991 0.013068 0.045052 0.071716 0.074383 0.081020 + 0.082832 0.115653 0.151936 0.159995 0.160000 0.160525 + 0.215168 0.223561 0.283296 0.348394 0.348717 0.348770 + 0.349392 0.365085 0.372489 0.455193 0.458802 1.123776 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000446 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00032481 + Step Taken. Stepsize is 0.137443 + + Maximum Tolerance Cnvgd? + Gradient 0.003434 0.000300 NO + Displacement 0.095918 0.001200 NO + Energy change -0.000872 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.120582 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1982835384 -0.3932517661 -0.1660693437 + 2 C -0.1839570417 0.2094100352 -0.4852738148 + 3 N -1.1210259860 0.3019853469 0.6326124369 + 4 H 1.4712350103 -1.1796017317 -0.8691167994 + 5 H 1.1893883388 -0.8394793922 0.8272299264 + 6 H 1.9899362832 0.3565130450 -0.1834293548 + 7 H -0.6791832068 -0.3776364556 -1.2574058811 + 8 H -0.0619065141 1.2081812021 -0.9034073475 + 9 H -1.2689736773 -0.6151510744 1.0366315736 + 10 H -0.7297998918 0.8774283237 1.3685863449 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6833285794 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541325 + N ( 3) 2.549597 1.461622 + H ( 4) 1.089552 2.194618 3.342171 + H ( 5) 1.088964 2.170003 2.584344 1.752916 + H ( 6) 1.090487 2.199673 3.216673 1.760360 1.758609 + H ( 7) 2.171668 1.089064 2.056521 2.327706 2.837352 2.969276 + H ( 8) 2.167103 1.089622 2.074194 2.837817 2.958675 2.335330 + H ( 9) 2.753741 2.042880 1.013045 3.385148 2.477441 3.612918 + H ( 10) 2.772598 2.044747 1.012843 3.752765 2.631373 3.174440 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738149 + H ( 9) 2.380520 2.923235 + H ( 10) 2.910942 2.391116 1.621325 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000061 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.99E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0666041018 3.46E-02 + 2 -134.9311714605 1.34E-02 + 3 -135.0964202237 3.97E-03 + 4 -135.1183968142 2.86E-03 + 5 -135.1475363862 2.89E-04 + 6 -135.1478405866 5.82E-05 + 7 -135.1478553111 8.53E-06 + 8 -135.1478556578 3.10E-06 + 9 -135.1478556948 8.93E-07 + 10 -135.1478556988 1.09E-07 + 11 -135.1478556988 2.58E-08 + 12 -135.1478556986 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 25.49 s + SCF energy in the final basis set = -135.1478556986 + Total energy in the final basis set = -135.1478556986 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.303 0.320 0.339 0.366 0.382 0.415 0.452 + 0.466 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.599 0.604 0.611 0.647 0.783 0.806 0.862 0.880 + 0.939 0.956 0.972 1.000 1.016 1.044 1.088 1.099 + 1.106 1.133 1.155 1.164 1.229 1.242 1.292 1.309 + 1.318 1.335 1.340 1.368 1.383 1.406 1.450 1.516 + 1.556 1.562 1.596 1.626 1.690 1.720 1.818 1.846 + 2.208 2.240 2.289 2.378 2.399 2.499 2.504 2.536 + 2.593 2.633 2.674 2.682 2.807 2.814 2.840 2.868 + 2.892 2.942 2.956 2.976 3.007 3.013 3.048 3.053 + 3.094 3.110 3.149 3.200 3.228 3.253 3.308 3.315 + 3.324 3.345 3.364 3.397 3.429 3.439 3.479 3.481 + 3.505 3.544 3.558 3.585 3.634 3.640 3.655 3.689 + 3.737 3.757 3.798 3.857 3.870 3.881 3.899 3.941 + 3.943 3.963 3.984 4.016 4.066 4.082 4.090 4.120 + 4.150 4.172 4.205 4.258 4.287 4.310 4.340 4.347 + 4.427 4.448 4.457 4.617 4.705 4.711 4.806 4.820 + 4.836 4.896 4.931 4.952 4.974 5.029 5.057 5.084 + 5.142 5.237 5.276 5.311 5.340 5.373 5.382 5.427 + 5.516 5.573 5.669 5.736 5.745 5.799 5.821 5.869 + 6.045 6.071 6.131 6.722 11.553 12.742 13.575 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.303 0.320 0.339 0.366 0.382 0.415 0.452 + 0.466 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.599 0.604 0.611 0.647 0.783 0.806 0.862 0.880 + 0.939 0.956 0.972 1.000 1.016 1.044 1.088 1.099 + 1.106 1.133 1.155 1.164 1.229 1.242 1.292 1.309 + 1.318 1.335 1.340 1.368 1.383 1.406 1.450 1.516 + 1.556 1.562 1.596 1.626 1.690 1.720 1.818 1.846 + 2.208 2.240 2.289 2.378 2.399 2.499 2.504 2.536 + 2.593 2.633 2.674 2.682 2.807 2.814 2.840 2.868 + 2.892 2.942 2.956 2.976 3.007 3.013 3.048 3.053 + 3.094 3.110 3.149 3.200 3.228 3.253 3.308 3.315 + 3.324 3.345 3.364 3.397 3.429 3.439 3.479 3.481 + 3.505 3.544 3.558 3.585 3.634 3.640 3.655 3.689 + 3.737 3.757 3.798 3.857 3.870 3.881 3.899 3.941 + 3.943 3.963 3.984 4.016 4.066 4.082 4.090 4.120 + 4.150 4.172 4.205 4.258 4.287 4.310 4.340 4.347 + 4.427 4.448 4.457 4.617 4.705 4.711 4.806 4.820 + 4.836 4.896 4.931 4.952 4.974 5.029 5.057 5.084 + 5.142 5.237 5.276 5.311 5.340 5.373 5.382 5.427 + 5.516 5.573 5.669 5.736 5.745 5.799 5.821 5.869 + 6.045 6.071 6.131 6.722 11.553 12.742 13.575 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333319 0.000000 + 2 C -0.113521 0.000000 + 3 N -0.422569 0.000000 + 4 H 0.102337 0.000000 + 5 H 0.098835 0.000000 + 6 H 0.104645 0.000000 + 7 H 0.111270 0.000000 + 8 H 0.112509 0.000000 + 9 H 0.170202 0.000000 + 10 H 0.169611 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0995 Y -0.4946 Z 0.4362 + Tot 1.2821 + Quadrupole Moments (Debye-Ang) + XX -24.5373 XY 2.0482 YY -19.9683 + XZ -0.2236 YZ 0.0696 ZZ -19.1719 + Octopole Moments (Debye-Ang^2) + XXX 3.5981 XXY -3.1995 XYY -0.8700 + YYY 0.1009 XXZ -0.7621 XYZ 0.8458 + YYZ 0.8656 XZZ -2.5151 YZZ 0.0008 + ZZZ 3.1502 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.6012 XXXY 26.5087 XXYY -35.6043 + XYYY 19.4341 YYYY -51.6765 XXXZ 19.4523 + XXYZ -2.6361 XYYZ 4.3938 YYYZ -2.3991 + XXZZ -37.9298 XYZZ 6.0478 YYZZ -17.6367 + XZZZ 15.5566 YZZZ -0.6885 ZZZZ -68.5500 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000591 0.0004479 -0.0010122 -0.0002793 -0.0000583 0.0006447 + 2 0.0000704 0.0011536 -0.0022439 -0.0008318 0.0006535 0.0003389 + 3 0.0000846 0.0006351 -0.0004991 0.0007756 -0.0003806 -0.0004504 + 7 8 9 10 + 1 -0.0007370 0.0010693 -0.0000514 0.0000355 + 2 0.0006985 0.0000865 -0.0000395 0.0001138 + 3 0.0003190 -0.0004807 0.0003401 -0.0003436 + Max gradient component = 2.244E-03 + RMS gradient = 6.759E-04 + Gradient time: CPU 5.94 s wall 6.35 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1982835384 -0.3932517661 -0.1660693437 + 2 C -0.1839570417 0.2094100352 -0.4852738148 + 3 N -1.1210259860 0.3019853469 0.6326124369 + 4 H 1.4712350103 -1.1796017317 -0.8691167994 + 5 H 1.1893883388 -0.8394793922 0.8272299264 + 6 H 1.9899362832 0.3565130450 -0.1834293548 + 7 H -0.6791832068 -0.3776364556 -1.2574058811 + 8 H -0.0619065141 1.2081812021 -0.9034073475 + 9 H -1.2689736773 -0.6151510744 1.0366315736 + 10 H -0.7297998918 0.8774283237 1.3685863449 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147855699 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 130.000 130.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.874291 0.011944 0.045057 0.071705 0.073935 0.080983 + 0.082953 0.115644 0.144097 0.159794 0.159997 0.160000 + 0.160270 0.197468 0.221544 0.283134 0.348387 0.348702 + 0.348726 0.349380 0.355400 0.369936 0.455191 0.458018 + 1.166656 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000292 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00006052 + Step Taken. Stepsize is 0.044042 + + Maximum Tolerance Cnvgd? + Gradient 0.002736 0.000300 NO + Displacement 0.026911 0.001200 NO + Energy change -0.000202 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.042800 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1992551697 -0.3913838259 -0.1681560699 + 2 C -0.1833150981 0.2110675195 -0.4854718325 + 3 N -1.1193304919 0.3041928524 0.6330397797 + 4 H 1.4695678366 -1.1775280047 -0.8722694191 + 5 H 1.1851687897 -0.8486355143 0.8211666864 + 6 H 1.9910197765 0.3568667841 -0.1725387901 + 7 H -0.6738146557 -0.3843200901 -1.2548285418 + 8 H -0.0703404420 1.2089139664 -0.9068814687 + 9 H -1.2640005735 -0.6128734914 1.0380008240 + 10 H -0.7302134582 0.8820973367 1.3682965725 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6914771567 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541148 + N ( 3) 2.549820 1.461460 + H ( 4) 1.089434 2.193133 3.341234 + H ( 5) 1.089971 2.168645 2.583626 1.748365 + H ( 6) 1.089399 2.201571 3.213411 1.765192 1.757863 + H ( 7) 2.165479 1.089489 2.058296 2.317244 2.825095 2.970194 + H ( 8) 2.172220 1.089058 2.071294 2.840356 2.965799 2.348287 + H ( 9) 2.751636 2.041502 1.012884 3.382361 2.470027 3.605684 + H ( 10) 2.775840 2.045932 1.012911 3.755160 2.638840 3.170986 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738863 + H ( 9) 2.378576 2.919983 + H ( 10) 2.913379 2.391375 1.621407 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000061 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0673304907 3.47E-02 + 2 -134.9312546365 1.34E-02 + 3 -135.0964699974 3.97E-03 + 4 -135.1184389237 2.86E-03 + 5 -135.1475686817 2.89E-04 + 6 -135.1478733583 5.81E-05 + 7 -135.1478880687 8.52E-06 + 8 -135.1478884152 3.11E-06 + 9 -135.1478884523 8.92E-07 + 10 -135.1478884563 1.10E-07 + 11 -135.1478884563 2.62E-08 + 12 -135.1478884561 5.52E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.48 s + SCF energy in the final basis set = -135.1478884561 + Total energy in the final basis set = -135.1478884561 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.420 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.303 0.321 0.338 0.366 0.383 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.783 0.805 0.863 0.879 + 0.938 0.956 0.972 1.001 1.016 1.043 1.089 1.099 + 1.106 1.133 1.155 1.166 1.230 1.242 1.292 1.307 + 1.317 1.335 1.340 1.368 1.382 1.407 1.452 1.515 + 1.555 1.565 1.596 1.625 1.690 1.720 1.819 1.845 + 2.208 2.239 2.289 2.378 2.399 2.500 2.501 2.538 + 2.594 2.634 2.674 2.681 2.809 2.814 2.841 2.867 + 2.891 2.943 2.955 2.977 3.007 3.013 3.047 3.052 + 3.094 3.111 3.149 3.201 3.227 3.252 3.310 3.316 + 3.325 3.345 3.364 3.398 3.429 3.440 3.479 3.482 + 3.505 3.543 3.558 3.585 3.634 3.641 3.656 3.691 + 3.736 3.759 3.796 3.856 3.869 3.882 3.899 3.940 + 3.944 3.965 3.984 4.017 4.070 4.081 4.091 4.121 + 4.150 4.170 4.206 4.256 4.287 4.311 4.339 4.347 + 4.426 4.447 4.457 4.622 4.704 4.710 4.807 4.822 + 4.834 4.896 4.931 4.951 4.973 5.032 5.060 5.084 + 5.142 5.239 5.276 5.313 5.339 5.373 5.382 5.425 + 5.517 5.573 5.670 5.736 5.745 5.802 5.821 5.869 + 6.045 6.072 6.131 6.722 11.560 12.747 13.568 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.420 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.303 0.321 0.338 0.366 0.383 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.783 0.805 0.863 0.879 + 0.938 0.956 0.972 1.001 1.016 1.043 1.089 1.099 + 1.106 1.133 1.155 1.166 1.230 1.242 1.292 1.307 + 1.317 1.335 1.340 1.368 1.382 1.407 1.452 1.515 + 1.555 1.565 1.596 1.625 1.690 1.720 1.819 1.845 + 2.208 2.239 2.289 2.378 2.399 2.500 2.501 2.538 + 2.594 2.634 2.674 2.681 2.809 2.814 2.841 2.867 + 2.891 2.943 2.955 2.977 3.007 3.013 3.047 3.052 + 3.094 3.111 3.149 3.201 3.227 3.252 3.310 3.316 + 3.325 3.345 3.364 3.398 3.429 3.440 3.479 3.482 + 3.505 3.543 3.558 3.585 3.634 3.641 3.656 3.691 + 3.736 3.759 3.796 3.856 3.869 3.882 3.899 3.940 + 3.944 3.965 3.984 4.017 4.070 4.081 4.091 4.121 + 4.150 4.170 4.206 4.256 4.287 4.311 4.339 4.347 + 4.426 4.447 4.457 4.622 4.704 4.710 4.807 4.822 + 4.834 4.896 4.931 4.951 4.973 5.032 5.060 5.084 + 5.142 5.239 5.276 5.313 5.339 5.373 5.382 5.425 + 5.517 5.573 5.670 5.736 5.745 5.802 5.821 5.869 + 6.045 6.072 6.131 6.722 11.560 12.747 13.568 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333129 0.000000 + 2 C -0.113234 0.000000 + 3 N -0.422522 0.000000 + 4 H 0.102289 0.000000 + 5 H 0.097898 0.000000 + 6 H 0.105413 0.000000 + 7 H 0.110683 0.000000 + 8 H 0.112843 0.000000 + 9 H 0.169947 0.000000 + 10 H 0.169813 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0991 Y -0.4927 Z 0.4385 + Tot 1.2818 + Quadrupole Moments (Debye-Ang) + XX -24.5548 XY 2.0320 YY -19.9365 + XZ -0.2153 YZ 0.0803 ZZ -19.1871 + Octopole Moments (Debye-Ang^2) + XXX 3.5759 XXY -3.1852 XYY -0.8841 + YYY 0.0345 XXZ -0.7220 XYZ 0.8490 + YYZ 0.8745 XZZ -2.5464 YZZ -0.0110 + ZZZ 3.1731 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.4256 XXXY 26.5598 XXYY -35.5819 + XYYY 19.4239 YYYY -51.7064 XXXZ 19.5425 + XXYZ -2.6222 XYYZ 4.4182 YYYZ -2.4344 + XXZZ -37.9744 XYZZ 6.0477 YYZZ -17.6180 + XZZZ 15.5393 YZZZ -0.7176 ZZZZ -68.6168 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008120 0.0006884 -0.0008550 -0.0008102 -0.0000509 0.0001223 + 2 0.0010563 0.0019581 -0.0019289 -0.0014712 0.0000820 0.0000829 + 3 -0.0014172 0.0008819 -0.0004737 0.0013212 -0.0001255 -0.0000431 + 7 8 9 10 + 1 -0.0001781 0.0002660 0.0000940 -0.0000885 + 2 0.0000859 -0.0000435 0.0000241 0.0001542 + 3 0.0000801 -0.0001533 0.0001172 -0.0001876 + Max gradient component = 1.958E-03 + RMS gradient = 7.830E-04 + Gradient time: CPU 5.82 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1992551697 -0.3913838259 -0.1681560699 + 2 C -0.1833150981 0.2110675195 -0.4854718325 + 3 N -1.1193304919 0.3041928524 0.6330397797 + 4 H 1.4695678366 -1.1775280047 -0.8722694191 + 5 H 1.1851687897 -0.8486355143 0.8211666864 + 6 H 1.9910197765 0.3568667841 -0.1725387901 + 7 H -0.6738146557 -0.3843200901 -1.2548285418 + 8 H -0.0703404420 1.2089139664 -0.9068814687 + 9 H -1.2640005735 -0.6128734914 1.0380008240 + 10 H -0.7302134582 0.8820973367 1.3682965725 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147888456 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 130.000 130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012896 0.042770 0.071537 0.072452 0.080954 0.082823 + 0.115592 0.134203 0.159414 0.159998 0.160039 0.160340 + 0.190760 0.221483 0.283006 0.347246 0.348545 0.348723 + 0.349332 0.351438 0.369294 0.455205 0.457693 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000401 + Step Taken. Stepsize is 0.008265 + + Maximum Tolerance Cnvgd? + Gradient 0.000307 0.000300 NO + Displacement 0.005612 0.001200 NO + Energy change -0.000033 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006875 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1993460993 -0.3911716510 -0.1684274353 + 2 C -0.1833141033 0.2109106904 -0.4856206348 + 3 N -1.1188185562 0.3048678351 0.6331625951 + 4 H 1.4690736093 -1.1777617377 -0.8721572755 + 5 H 1.1853541773 -0.8483737283 0.8212730163 + 6 H 1.9908819692 0.3569662749 -0.1722724620 + 7 H -0.6723743062 -0.3852833370 -1.2553718658 + 8 H -0.0719796153 1.2090530783 -0.9065467938 + 9 H -1.2653534984 -0.6122430713 1.0372780196 + 10 H -0.7288189226 0.8814331796 1.3690405766 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6940268264 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541059 + N ( 3) 2.549687 1.461394 + H ( 4) 1.089363 2.192762 3.340863 + H ( 5) 1.090292 2.168711 2.583518 1.748342 + H ( 6) 1.089153 2.201510 3.212737 1.765648 1.757513 + H ( 7) 2.164445 1.089561 2.059656 2.315313 2.824546 2.969339 + H ( 8) 2.172972 1.088973 2.069813 2.841287 2.966354 2.349598 + H ( 9) 2.752697 2.041473 1.012854 3.382728 2.471515 3.606307 + H ( 10) 2.775095 2.046202 1.012938 3.754195 2.637487 3.169777 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738983 + H ( 9) 2.378945 2.918855 + H ( 10) 2.914669 2.391040 1.621421 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000061 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0675277955 3.47E-02 + 2 -134.9312762492 1.34E-02 + 3 -135.0964735620 3.97E-03 + 4 -135.1184396994 2.86E-03 + 5 -135.1475714951 2.89E-04 + 6 -135.1478760582 5.81E-05 + 7 -135.1478907692 8.52E-06 + 8 -135.1478911158 3.11E-06 + 9 -135.1478911528 8.92E-07 + 10 -135.1478911568 1.10E-07 + 11 -135.1478911568 2.63E-08 + 12 -135.1478911566 5.58E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 25.27 s + SCF energy in the final basis set = -135.1478911566 + Total energy in the final basis set = -135.1478911566 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.303 0.320 0.338 0.366 0.383 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.783 0.805 0.863 0.878 + 0.938 0.956 0.972 1.001 1.016 1.043 1.089 1.099 + 1.106 1.133 1.155 1.166 1.230 1.242 1.292 1.307 + 1.317 1.335 1.340 1.368 1.382 1.407 1.452 1.515 + 1.555 1.565 1.596 1.625 1.690 1.720 1.819 1.845 + 2.208 2.239 2.289 2.378 2.399 2.500 2.501 2.538 + 2.594 2.635 2.674 2.680 2.809 2.814 2.841 2.867 + 2.891 2.943 2.955 2.977 3.007 3.014 3.047 3.053 + 3.094 3.111 3.149 3.201 3.228 3.252 3.310 3.316 + 3.324 3.345 3.364 3.399 3.429 3.440 3.479 3.482 + 3.505 3.543 3.557 3.585 3.635 3.641 3.656 3.691 + 3.737 3.759 3.796 3.855 3.869 3.882 3.899 3.940 + 3.945 3.965 3.984 4.017 4.070 4.081 4.091 4.121 + 4.151 4.170 4.206 4.256 4.287 4.311 4.339 4.347 + 4.426 4.447 4.457 4.623 4.704 4.710 4.807 4.823 + 4.834 4.896 4.930 4.951 4.973 5.032 5.060 5.084 + 5.142 5.238 5.276 5.314 5.339 5.373 5.382 5.425 + 5.517 5.573 5.670 5.736 5.745 5.803 5.821 5.869 + 6.045 6.072 6.131 6.722 11.560 12.748 13.570 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.303 0.320 0.338 0.366 0.383 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.783 0.805 0.863 0.878 + 0.938 0.956 0.972 1.001 1.016 1.043 1.089 1.099 + 1.106 1.133 1.155 1.166 1.230 1.242 1.292 1.307 + 1.317 1.335 1.340 1.368 1.382 1.407 1.452 1.515 + 1.555 1.565 1.596 1.625 1.690 1.720 1.819 1.845 + 2.208 2.239 2.289 2.378 2.399 2.500 2.501 2.538 + 2.594 2.635 2.674 2.680 2.809 2.814 2.841 2.867 + 2.891 2.943 2.955 2.977 3.007 3.014 3.047 3.053 + 3.094 3.111 3.149 3.201 3.228 3.252 3.310 3.316 + 3.324 3.345 3.364 3.399 3.429 3.440 3.479 3.482 + 3.505 3.543 3.557 3.585 3.635 3.641 3.656 3.691 + 3.737 3.759 3.796 3.855 3.869 3.882 3.899 3.940 + 3.945 3.965 3.984 4.017 4.070 4.081 4.091 4.121 + 4.151 4.170 4.206 4.256 4.287 4.311 4.339 4.347 + 4.426 4.447 4.457 4.623 4.704 4.710 4.807 4.823 + 4.834 4.896 4.930 4.951 4.973 5.032 5.060 5.084 + 5.142 5.238 5.276 5.314 5.339 5.373 5.382 5.425 + 5.517 5.573 5.670 5.736 5.745 5.803 5.821 5.869 + 6.045 6.072 6.131 6.722 11.560 12.748 13.570 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333159 0.000000 + 2 C -0.113189 0.000000 + 3 N -0.422556 0.000000 + 4 H 0.102265 0.000000 + 5 H 0.097790 0.000000 + 6 H 0.105566 0.000000 + 7 H 0.110633 0.000000 + 8 H 0.112880 0.000000 + 9 H 0.169892 0.000000 + 10 H 0.169876 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0975 Y -0.4951 Z 0.4382 + Tot 1.2813 + Quadrupole Moments (Debye-Ang) + XX -24.5512 XY 2.0364 YY -19.9397 + XZ -0.2126 YZ 0.0832 ZZ -19.1864 + Octopole Moments (Debye-Ang^2) + XXX 3.5496 XXY -3.1954 XYY -0.8815 + YYY 0.0205 XXZ -0.7134 XYZ 0.8550 + YYZ 0.8691 XZZ -2.5483 YZZ -0.0142 + ZZZ 3.1782 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.3497 XXXY 26.5853 XXYY -35.5839 + XYYY 19.4336 YYYY -51.7125 XXXZ 19.5377 + XXYZ -2.6354 XYYZ 4.4264 YYYZ -2.4485 + XXZZ -37.9778 XYZZ 6.0512 YYZZ -17.6260 + XZZZ 15.5396 YZZZ -0.7189 ZZZZ -68.6239 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0009106 0.0006544 -0.0006985 -0.0008957 -0.0000203 -0.0000071 + 2 0.0011919 0.0018421 -0.0016885 -0.0014944 0.0000126 0.0000005 + 3 -0.0017269 0.0008212 -0.0004485 0.0013599 0.0000470 0.0000407 + 7 8 9 10 + 1 0.0000169 0.0000659 0.0000881 -0.0001144 + 2 -0.0000100 -0.0000346 0.0000326 0.0001478 + 3 -0.0000562 -0.0000037 0.0000746 -0.0001081 + Max gradient component = 1.842E-03 + RMS gradient = 7.795E-04 + Gradient time: CPU 5.99 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1993460993 -0.3911716510 -0.1684274353 + 2 C -0.1833141033 0.2109106904 -0.4856206348 + 3 N -1.1188185562 0.3048678351 0.6331625951 + 4 H 1.4690736093 -1.1777617377 -0.8721572755 + 5 H 1.1853541773 -0.8483737283 0.8212730163 + 6 H 1.9908819692 0.3569662749 -0.1722724620 + 7 H -0.6723743062 -0.3852833370 -1.2553718658 + 8 H -0.0719796153 1.2090530783 -0.9065467938 + 9 H -1.2653534984 -0.6122430713 1.0372780196 + 10 H -0.7288189226 0.8814331796 1.3690405766 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147891157 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 130.000 130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012908 0.020243 0.071684 0.074240 0.080993 0.082861 + 0.115761 0.152281 0.159889 0.160019 0.160216 0.161967 + 0.209607 0.222829 0.284357 0.348074 0.348672 0.348856 + 0.349407 0.366317 0.368705 0.455299 0.458507 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000214 + Step Taken. Stepsize is 0.010194 + + Maximum Tolerance Cnvgd? + Gradient 0.000149 0.000300 YES + Displacement 0.007520 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.008857 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1994880865 -0.3909109658 -0.1685027384 + 2 C -0.1833772532 0.2107332971 -0.4856895333 + 3 N -1.1183884393 0.3056102457 0.6332933468 + 4 H 1.4689723400 -1.1780732095 -0.8716106279 + 5 H 1.1858070515 -0.8473145225 0.8217294910 + 6 H 1.9907880407 0.3573502695 -0.1727396547 + 7 H -0.6720260380 -0.3859074699 -1.2553501824 + 8 H -0.0727376196 1.2089198896 -0.9066608705 + 9 H -1.2678385657 -0.6117390899 1.0357045952 + 10 H -0.7266907498 0.8797290884 1.3701839147 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6959011124 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541071 + N ( 3) 2.549622 1.461291 + H ( 4) 1.089315 2.192710 3.340732 + H ( 5) 1.090436 2.168750 2.583420 1.748423 + H ( 6) 1.089068 2.201461 3.212374 1.765853 1.757322 + H ( 7) 2.164215 1.089557 2.060197 2.314877 2.824659 2.969016 + H ( 8) 2.173222 1.088960 2.069013 2.841801 2.966373 2.349883 + H ( 9) 2.754375 2.041362 1.012818 3.383596 2.474198 3.608063 + H ( 10) 2.773490 2.046219 1.012940 3.752483 2.634602 3.168309 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739024 + H ( 9) 2.378009 2.918193 + H ( 10) 2.915176 2.391661 1.621479 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000061 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0676819020 3.47E-02 + 2 -134.9312927997 1.34E-02 + 3 -135.0964779840 3.97E-03 + 4 -135.1184425757 2.86E-03 + 5 -135.1475732820 2.89E-04 + 6 -135.1478776812 5.81E-05 + 7 -135.1478923906 8.52E-06 + 8 -135.1478927372 3.10E-06 + 9 -135.1478927742 8.92E-07 + 10 -135.1478927782 1.10E-07 + 11 -135.1478927783 2.64E-08 + 12 -135.1478927780 5.64E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.00 s wall 25.47 s + SCF energy in the final basis set = -135.1478927780 + Total energy in the final basis set = -135.1478927780 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.383 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.804 0.863 0.878 + 0.938 0.956 0.972 1.001 1.016 1.043 1.088 1.099 + 1.106 1.133 1.155 1.166 1.230 1.242 1.292 1.307 + 1.318 1.336 1.340 1.368 1.382 1.407 1.452 1.515 + 1.555 1.565 1.596 1.626 1.690 1.720 1.819 1.845 + 2.208 2.239 2.289 2.378 2.399 2.500 2.501 2.538 + 2.594 2.635 2.674 2.680 2.809 2.815 2.841 2.867 + 2.890 2.943 2.955 2.977 3.007 3.014 3.047 3.053 + 3.094 3.111 3.149 3.201 3.228 3.252 3.310 3.316 + 3.324 3.345 3.364 3.399 3.429 3.439 3.479 3.482 + 3.505 3.543 3.557 3.585 3.635 3.641 3.656 3.691 + 3.737 3.759 3.797 3.856 3.869 3.882 3.899 3.940 + 3.945 3.965 3.984 4.017 4.070 4.081 4.091 4.121 + 4.151 4.170 4.206 4.256 4.287 4.311 4.339 4.347 + 4.425 4.447 4.457 4.623 4.704 4.710 4.807 4.823 + 4.834 4.896 4.930 4.951 4.973 5.032 5.060 5.084 + 5.142 5.238 5.276 5.314 5.339 5.373 5.382 5.425 + 5.517 5.573 5.670 5.736 5.745 5.803 5.821 5.869 + 6.045 6.072 6.131 6.722 11.560 12.748 13.571 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.383 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.804 0.863 0.878 + 0.938 0.956 0.972 1.001 1.016 1.043 1.088 1.099 + 1.106 1.133 1.155 1.166 1.230 1.242 1.292 1.307 + 1.318 1.336 1.340 1.368 1.382 1.407 1.452 1.515 + 1.555 1.565 1.596 1.626 1.690 1.720 1.819 1.845 + 2.208 2.239 2.289 2.378 2.399 2.500 2.501 2.538 + 2.594 2.635 2.674 2.680 2.809 2.815 2.841 2.867 + 2.890 2.943 2.955 2.977 3.007 3.014 3.047 3.053 + 3.094 3.111 3.149 3.201 3.228 3.252 3.310 3.316 + 3.324 3.345 3.364 3.399 3.429 3.439 3.479 3.482 + 3.505 3.543 3.557 3.585 3.635 3.641 3.656 3.691 + 3.737 3.759 3.797 3.856 3.869 3.882 3.899 3.940 + 3.945 3.965 3.984 4.017 4.070 4.081 4.091 4.121 + 4.151 4.170 4.206 4.256 4.287 4.311 4.339 4.347 + 4.425 4.447 4.457 4.623 4.704 4.710 4.807 4.823 + 4.834 4.896 4.930 4.951 4.973 5.032 5.060 5.084 + 5.142 5.238 5.276 5.314 5.339 5.373 5.382 5.425 + 5.517 5.573 5.670 5.736 5.745 5.803 5.821 5.869 + 6.045 6.072 6.131 6.722 11.560 12.748 13.571 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333248 0.000000 + 2 C -0.113154 0.000000 + 3 N -0.422567 0.000000 + 4 H 0.102259 0.000000 + 5 H 0.097774 0.000000 + 6 H 0.105657 0.000000 + 7 H 0.110625 0.000000 + 8 H 0.112866 0.000000 + 9 H 0.169899 0.000000 + 10 H 0.169888 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0953 Y -0.4995 Z 0.4374 + Tot 1.2808 + Quadrupole Moments (Debye-Ang) + XX -24.5425 XY 2.0463 YY -19.9480 + XZ -0.2093 YZ 0.0838 ZZ -19.1866 + Octopole Moments (Debye-Ang^2) + XXX 3.5143 XXY -3.2162 XYY -0.8739 + YYY -0.0021 XXZ -0.7103 XYZ 0.8633 + YYZ 0.8589 XZZ -2.5464 YZZ -0.0170 + ZZZ 3.1805 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.2855 XXXY 26.6137 XXYY -35.5914 + XYYY 19.4451 YYYY -51.7161 XXXZ 19.5218 + XXYZ -2.6533 XYYZ 4.4356 YYYZ -2.4633 + XXZZ -37.9830 XYZZ 6.0565 YYZZ -17.6368 + XZZZ 15.5430 YZZZ -0.7188 ZZZZ -68.6223 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0009719 0.0005813 -0.0005885 -0.0009315 -0.0000043 -0.0000540 + 2 0.0012319 0.0017149 -0.0015377 -0.0014902 -0.0000019 -0.0000264 + 3 -0.0018738 0.0008047 -0.0004420 0.0013771 0.0001311 0.0000899 + 7 8 9 10 + 1 0.0000998 -0.0000263 0.0000637 -0.0001121 + 2 -0.0000341 -0.0000192 0.0000365 0.0001261 + 3 -0.0001065 0.0000722 0.0000251 -0.0000778 + Max gradient component = 1.874E-03 + RMS gradient = 7.722E-04 + Gradient time: CPU 5.92 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1994880865 -0.3909109658 -0.1685027384 + 2 C -0.1833772532 0.2107332971 -0.4856895333 + 3 N -1.1183884393 0.3056102457 0.6332933468 + 4 H 1.4689723400 -1.1780732095 -0.8716106279 + 5 H 1.1858070515 -0.8473145225 0.8217294910 + 6 H 1.9907880407 0.3573502695 -0.1727396547 + 7 H -0.6720260380 -0.3859074699 -1.2553501824 + 8 H -0.0727376196 1.2089198896 -0.9066608705 + 9 H -1.2678385657 -0.6117390899 1.0357045952 + 10 H -0.7266907498 0.8797290884 1.3701839147 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147892778 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 130.000 130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.007769 0.013138 0.071725 0.076874 0.081044 0.084148 + 0.115836 0.155456 0.160003 0.160018 0.160457 0.163870 + 0.219365 0.229060 0.284327 0.348478 0.348753 0.349205 + 0.349407 0.366939 0.388096 0.455266 0.460352 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000262 + Step Taken. Stepsize is 0.017241 + + Maximum Tolerance Cnvgd? + Gradient 0.000181 0.000300 YES + Displacement 0.012000 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015546 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1997226762 -0.3903687035 -0.1684695670 + 2 C -0.1834224633 0.2106534265 -0.4857391612 + 3 N -1.1178098253 0.3067855584 0.6335869804 + 4 H 1.4690799998 -1.1783850410 -0.8706270583 + 5 H 1.1864275259 -0.8454898433 0.8224183369 + 6 H 1.9907426966 0.3581531447 -0.1737213956 + 7 H -0.6722306786 -0.3868148133 -1.2546002426 + 8 H -0.0730971783 1.2084831537 -0.9077287952 + 9 H -1.2722330784 -0.6110613909 1.0328642782 + 10 H -0.7231828214 0.8764420415 1.3723743649 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6968740591 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541096 + N ( 3) 2.549564 1.461237 + H ( 4) 1.089288 2.192791 3.340717 + H ( 5) 1.090491 2.168687 2.583197 1.748461 + H ( 6) 1.089048 2.201387 3.212084 1.766001 1.757263 + H ( 7) 2.164232 1.089518 2.060309 2.315001 2.824712 2.968957 + H ( 8) 2.173224 1.088995 2.068849 2.841976 2.966246 2.349737 + H ( 9) 2.757258 2.041294 1.012774 3.385252 2.478761 3.611404 + H ( 10) 2.770663 2.046265 1.012939 3.749585 2.629470 3.166138 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739039 + H ( 9) 2.375454 2.917974 + H ( 10) 2.915375 2.394104 1.621539 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000061 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.97E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0677460630 3.47E-02 + 2 -134.9313033299 1.34E-02 + 3 -135.0964823728 3.97E-03 + 4 -135.1184458411 2.86E-03 + 5 -135.1475751849 2.89E-04 + 6 -135.1478794512 5.81E-05 + 7 -135.1478941598 8.52E-06 + 8 -135.1478945065 3.10E-06 + 9 -135.1478945435 8.93E-07 + 10 -135.1478945475 1.10E-07 + 11 -135.1478945475 2.65E-08 + 12 -135.1478945473 5.74E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 26.04 s + SCF energy in the final basis set = -135.1478945473 + Total energy in the final basis set = -135.1478945473 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.383 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.804 0.864 0.878 + 0.938 0.956 0.972 1.001 1.016 1.044 1.088 1.099 + 1.106 1.133 1.155 1.166 1.230 1.242 1.291 1.307 + 1.318 1.336 1.340 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.626 1.690 1.720 1.819 1.845 + 2.209 2.239 2.289 2.378 2.399 2.500 2.502 2.538 + 2.594 2.635 2.674 2.680 2.808 2.815 2.841 2.868 + 2.890 2.943 2.955 2.977 3.007 3.014 3.047 3.053 + 3.094 3.111 3.149 3.201 3.228 3.251 3.309 3.316 + 3.325 3.345 3.364 3.399 3.429 3.439 3.479 3.483 + 3.505 3.543 3.557 3.585 3.635 3.641 3.655 3.691 + 3.738 3.758 3.797 3.856 3.869 3.881 3.899 3.941 + 3.945 3.965 3.983 4.018 4.070 4.081 4.091 4.121 + 4.151 4.170 4.206 4.257 4.286 4.311 4.339 4.348 + 4.425 4.447 4.456 4.623 4.705 4.710 4.807 4.823 + 4.833 4.897 4.930 4.951 4.973 5.032 5.060 5.085 + 5.142 5.238 5.276 5.314 5.339 5.373 5.382 5.424 + 5.517 5.573 5.670 5.736 5.745 5.803 5.821 5.869 + 6.045 6.072 6.132 6.722 11.560 12.748 13.572 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.383 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.804 0.864 0.878 + 0.938 0.956 0.972 1.001 1.016 1.044 1.088 1.099 + 1.106 1.133 1.155 1.166 1.230 1.242 1.291 1.307 + 1.318 1.336 1.340 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.626 1.690 1.720 1.819 1.845 + 2.209 2.239 2.289 2.378 2.399 2.500 2.502 2.538 + 2.594 2.635 2.674 2.680 2.808 2.815 2.841 2.868 + 2.890 2.943 2.955 2.977 3.007 3.014 3.047 3.053 + 3.094 3.111 3.149 3.201 3.228 3.251 3.309 3.316 + 3.325 3.345 3.364 3.399 3.429 3.439 3.479 3.483 + 3.505 3.543 3.557 3.585 3.635 3.641 3.655 3.691 + 3.738 3.758 3.797 3.856 3.869 3.881 3.899 3.941 + 3.945 3.965 3.983 4.018 4.070 4.081 4.091 4.121 + 4.151 4.170 4.206 4.257 4.286 4.311 4.339 4.348 + 4.425 4.447 4.456 4.623 4.705 4.710 4.807 4.823 + 4.833 4.897 4.930 4.951 4.973 5.032 5.060 5.085 + 5.142 5.238 5.276 5.314 5.339 5.373 5.382 5.424 + 5.517 5.573 5.670 5.736 5.745 5.803 5.821 5.869 + 6.045 6.072 6.132 6.722 11.560 12.748 13.572 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333393 0.000000 + 2 C -0.113058 0.000000 + 3 N -0.422593 0.000000 + 4 H 0.102247 0.000000 + 5 H 0.097810 0.000000 + 6 H 0.105741 0.000000 + 7 H 0.110609 0.000000 + 8 H 0.112817 0.000000 + 9 H 0.169967 0.000000 + 10 H 0.169853 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0918 Y -0.5077 Z 0.4356 + Tot 1.2804 + Quadrupole Moments (Debye-Ang) + XX -24.5266 XY 2.0650 YY -19.9636 + XZ -0.2045 YZ 0.0821 ZZ -19.1871 + Octopole Moments (Debye-Ang^2) + XXX 3.4556 XXY -3.2554 XYY -0.8589 + YYY -0.0471 XXZ -0.7099 XYZ 0.8769 + YYZ 0.8394 XZZ -2.5419 YZZ -0.0214 + ZZZ 3.1820 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.1958 XXXY 26.6554 XXYY -35.6056 + XYYY 19.4609 YYYY -51.7201 XXXZ 19.4955 + XXYZ -2.6825 XYYZ 4.4519 YYYZ -2.4863 + XXZZ -37.9935 XYZZ 6.0650 YYZZ -17.6539 + XZZZ 15.5511 YZZZ -0.7177 ZZZZ -68.6198 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0010142 0.0005152 -0.0005041 -0.0009493 -0.0000025 -0.0000682 + 2 0.0012520 0.0016222 -0.0014336 -0.0014868 0.0000032 -0.0000253 + 3 -0.0019486 0.0007922 -0.0004129 0.0013899 0.0001653 0.0001222 + 7 8 9 10 + 1 0.0001392 -0.0000548 0.0000033 -0.0000931 + 2 -0.0000420 -0.0000036 0.0000346 0.0000794 + 3 -0.0001136 0.0000819 -0.0000258 -0.0000507 + Max gradient component = 1.949E-03 + RMS gradient = 7.649E-04 + Gradient time: CPU 5.99 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1997226762 -0.3903687035 -0.1684695670 + 2 C -0.1834224633 0.2106534265 -0.4857391612 + 3 N -1.1178098253 0.3067855584 0.6335869804 + 4 H 1.4690799998 -1.1783850410 -0.8706270583 + 5 H 1.1864275259 -0.8454898433 0.8224183369 + 6 H 1.9907426966 0.3581531447 -0.1737213956 + 7 H -0.6722306786 -0.3868148133 -1.2546002426 + 8 H -0.0730971783 1.2084831537 -0.9077287952 + 9 H -1.2722330784 -0.6110613909 1.0328642782 + 10 H -0.7231828214 0.8764420415 1.3723743649 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147894547 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 130.000 130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.005439 0.013317 0.071779 0.077237 0.081025 0.084924 + 0.115851 0.153338 0.159998 0.160076 0.160462 0.162309 + 0.213656 0.223509 0.283993 0.348523 0.348759 0.349397 + 0.349508 0.364953 0.378980 0.455274 0.459452 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000119 + Step Taken. Stepsize is 0.011363 + + Maximum Tolerance Cnvgd? + Gradient 0.000177 0.000300 YES + Displacement 0.007140 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.010423 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1998710195 -0.3899565586 -0.1682971941 + 2 C -0.1833958735 0.2108052273 -0.4856850232 + 3 N -1.1175925281 0.3075188890 0.6337746147 + 4 H 1.4692815373 -1.1783992544 -0.8699950820 + 5 H 1.1867648508 -0.8444135550 0.8228017408 + 6 H 1.9908793807 0.3586545341 -0.1744584015 + 7 H -0.6728276931 -0.3873392293 -1.2535695222 + 8 H -0.0728929528 1.2081139504 -0.9089592652 + 9 H -1.2749926056 -0.6107488954 1.0308690177 + 10 H -0.7210982819 0.8741624249 1.3738768553 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6963101390 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541129 + N ( 3) 2.549594 1.461255 + H ( 4) 1.089313 2.192926 3.340837 + H ( 5) 1.090404 2.168632 2.583165 1.748406 + H ( 6) 1.089105 2.201407 3.212235 1.765891 1.757413 + H ( 7) 2.164445 1.089480 2.059784 2.315499 2.824592 2.969229 + H ( 8) 2.173094 1.089035 2.069419 2.841701 2.966244 2.349517 + H ( 9) 2.758931 2.041193 1.012756 3.386230 2.481560 3.613651 + H ( 10) 2.768830 2.046250 1.012938 3.747764 2.626239 3.165109 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739008 + H ( 9) 2.373009 2.918260 + H ( 10) 2.914994 2.396463 1.621547 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000061 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17814 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.96E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0676969840 3.47E-02 + 2 -134.9312999707 1.34E-02 + 3 -135.0964842402 3.97E-03 + 4 -135.1184484356 2.86E-03 + 5 -135.1475759394 2.89E-04 + 6 -135.1478802097 5.81E-05 + 7 -135.1478949184 8.52E-06 + 8 -135.1478952652 3.10E-06 + 9 -135.1478953022 8.93E-07 + 10 -135.1478953062 1.11E-07 + 11 -135.1478953062 2.67E-08 + 12 -135.1478953060 5.81E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 26.25 s + SCF energy in the final basis set = -135.1478953060 + Total energy in the final basis set = -135.1478953060 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.383 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.804 0.864 0.878 + 0.938 0.956 0.972 1.001 1.016 1.044 1.087 1.099 + 1.106 1.133 1.155 1.165 1.230 1.242 1.291 1.307 + 1.318 1.336 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.626 1.690 1.721 1.819 1.845 + 2.209 2.239 2.289 2.378 2.399 2.500 2.502 2.538 + 2.594 2.635 2.674 2.680 2.808 2.815 2.841 2.868 + 2.890 2.943 2.955 2.977 3.007 3.014 3.047 3.053 + 3.094 3.111 3.149 3.201 3.228 3.251 3.309 3.316 + 3.325 3.345 3.364 3.399 3.429 3.438 3.479 3.483 + 3.505 3.543 3.557 3.585 3.635 3.641 3.655 3.692 + 3.738 3.757 3.797 3.856 3.869 3.881 3.899 3.941 + 3.945 3.965 3.983 4.018 4.070 4.081 4.091 4.121 + 4.151 4.170 4.206 4.257 4.286 4.311 4.339 4.348 + 4.424 4.448 4.456 4.622 4.705 4.710 4.807 4.823 + 4.832 4.897 4.930 4.951 4.973 5.032 5.060 5.085 + 5.142 5.238 5.276 5.314 5.339 5.372 5.383 5.424 + 5.517 5.573 5.670 5.736 5.745 5.803 5.822 5.869 + 6.045 6.072 6.132 6.722 11.561 12.748 13.572 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.383 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.804 0.864 0.878 + 0.938 0.956 0.972 1.001 1.016 1.044 1.087 1.099 + 1.106 1.133 1.155 1.165 1.230 1.242 1.291 1.307 + 1.318 1.336 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.626 1.690 1.721 1.819 1.845 + 2.209 2.239 2.289 2.378 2.399 2.500 2.502 2.538 + 2.594 2.635 2.674 2.680 2.808 2.815 2.841 2.868 + 2.890 2.943 2.955 2.977 3.007 3.014 3.047 3.053 + 3.094 3.111 3.149 3.201 3.228 3.251 3.309 3.316 + 3.325 3.345 3.364 3.399 3.429 3.438 3.479 3.483 + 3.505 3.543 3.557 3.585 3.635 3.641 3.655 3.692 + 3.738 3.757 3.797 3.856 3.869 3.881 3.899 3.941 + 3.945 3.965 3.983 4.018 4.070 4.081 4.091 4.121 + 4.151 4.170 4.206 4.257 4.286 4.311 4.339 4.348 + 4.424 4.448 4.456 4.622 4.705 4.710 4.807 4.823 + 4.832 4.897 4.930 4.951 4.973 5.032 5.060 5.085 + 5.142 5.238 5.276 5.314 5.339 5.372 5.383 5.424 + 5.517 5.573 5.670 5.736 5.745 5.803 5.822 5.869 + 6.045 6.072 6.132 6.722 11.561 12.748 13.572 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333487 0.000000 + 2 C -0.112986 0.000000 + 3 N -0.422588 0.000000 + 4 H 0.102238 0.000000 + 5 H 0.097875 0.000000 + 6 H 0.105754 0.000000 + 7 H 0.110586 0.000000 + 8 H 0.112781 0.000000 + 9 H 0.170036 0.000000 + 10 H 0.169791 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0899 Y -0.5132 Z 0.4342 + Tot 1.2806 + Quadrupole Moments (Debye-Ang) + XX -24.5161 XY 2.0775 YY -19.9742 + XZ -0.2017 YZ 0.0791 ZZ -19.1879 + Octopole Moments (Debye-Ang^2) + XXX 3.4226 XXY -3.2829 XYY -0.8484 + YYY -0.0808 XXZ -0.7136 XYZ 0.8847 + YYZ 0.8256 XZZ -2.5373 YZZ -0.0241 + ZZZ 3.1805 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.1565 XXXY 26.6792 XXYY -35.6171 + XYYY 19.4701 YYYY -51.7231 XXXZ 19.4784 + XXYZ -2.6998 XYYZ 4.4628 YYYZ -2.4995 + XXZZ -38.0018 XYZZ 6.0699 YYZZ -17.6632 + XZZZ 15.5569 YZZZ -0.7164 ZZZZ -68.6147 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0009999 0.0005206 -0.0005252 -0.0009279 -0.0000130 -0.0000345 + 2 0.0012334 0.0016650 -0.0014555 -0.0014867 0.0000192 -0.0000056 + 3 -0.0018682 0.0008133 -0.0004004 0.0013841 0.0001155 0.0001031 + 7 8 9 10 + 1 0.0000961 -0.0000137 -0.0000349 -0.0000674 + 2 -0.0000337 -0.0000076 0.0000276 0.0000439 + 3 -0.0000639 0.0000204 -0.0000500 -0.0000539 + Max gradient component = 1.868E-03 + RMS gradient = 7.596E-04 + Gradient time: CPU 5.98 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1998710195 -0.3899565586 -0.1682971941 + 2 C -0.1833958735 0.2108052273 -0.4856850232 + 3 N -1.1175925281 0.3075188890 0.6337746147 + 4 H 1.4692815373 -1.1783992544 -0.8699950820 + 5 H 1.1867648508 -0.8444135550 0.8228017408 + 6 H 1.9908793807 0.3586545341 -0.1744584015 + 7 H -0.6728276931 -0.3873392293 -1.2535695222 + 8 H -0.0728929528 1.2081139504 -0.9089592652 + 9 H -1.2749926056 -0.6107488954 1.0308690177 + 10 H -0.7210982819 0.8741624249 1.3738768553 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147895306 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 130.000 130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.005529 0.013365 0.069478 0.072064 0.080974 0.082376 + 0.115836 0.143670 0.159571 0.160019 0.160426 0.160625 + 0.199425 0.221893 0.284029 0.347861 0.348589 0.348785 + 0.349400 0.357146 0.369736 0.455329 0.458306 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003148 + + Maximum Tolerance Cnvgd? + Gradient 0.000077 0.000300 YES + Displacement 0.001992 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541129 + N ( 3) 2.549594 1.461255 + H ( 4) 1.089313 2.192926 3.340837 + H ( 5) 1.090404 2.168632 2.583165 1.748406 + H ( 6) 1.089105 2.201407 3.212235 1.765891 1.757413 + H ( 7) 2.164445 1.089480 2.059784 2.315499 2.824592 2.969229 + H ( 8) 2.173094 1.089035 2.069419 2.841701 2.966244 2.349517 + H ( 9) 2.758931 2.041193 1.012756 3.386230 2.481560 3.613651 + H ( 10) 2.768830 2.046250 1.012938 3.747764 2.626239 3.165109 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739008 + H ( 9) 2.373009 2.918260 + H ( 10) 2.914994 2.396463 1.621547 + + Final energy is -135.147895306011 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1998710195 -0.3899565586 -0.1682971941 + 2 C -0.1833958735 0.2108052273 -0.4856850232 + 3 N -1.1175925281 0.3075188890 0.6337746147 + 4 H 1.4692815373 -1.1783992544 -0.8699950820 + 5 H 1.1867648508 -0.8444135550 0.8228017408 + 6 H 1.9908793807 0.3586545341 -0.1744584015 + 7 H -0.6728276931 -0.3873392293 -1.2535695222 + 8 H -0.0728929528 1.2081139504 -0.9089592652 + 9 H -1.2749926056 -0.6107488954 1.0308690177 + 10 H -0.7210982819 0.8741624249 1.3738768553 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089035 +H 1 1.089480 2 105.927367 +N 1 1.461255 2 107.578768 3 113.939425 0 +H 4 1.012756 1 109.860428 2 -177.720590 0 +H 4 1.012938 1 110.274926 2 65.369782 0 +C 1 1.541129 2 110.240142 3 -118.412071 0 +H 7 1.089105 1 112.506195 2 -14.863338 0 +H 7 1.089313 1 111.806638 2 107.286987 0 +H 7 1.090404 1 109.808007 2 -134.519474 0 +$end + +PES scan, value: 130.0000 energy: -135.1478953060 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541129 + N ( 3) 2.549594 1.461255 + H ( 4) 1.089313 2.192926 3.340837 + H ( 5) 1.090404 2.168632 2.583165 1.748406 + H ( 6) 1.089105 2.201407 3.212235 1.765891 1.757413 + H ( 7) 2.164445 1.089480 2.059784 2.315499 2.824592 2.969229 + H ( 8) 2.173094 1.089035 2.069419 2.841701 2.966244 2.349517 + H ( 9) 2.758931 2.041193 1.012756 3.386230 2.481560 3.613651 + H ( 10) 2.768830 2.046250 1.012938 3.747764 2.626239 3.165109 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739008 + H ( 9) 2.373009 2.918260 + H ( 10) 2.914994 2.396463 1.621547 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000061 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0676969901 3.47E-02 + 2 -134.9312999768 1.34E-02 + 3 -135.0964842464 3.97E-03 + 4 -135.1184484418 2.86E-03 + 5 -135.1475759456 2.89E-04 + 6 -135.1478802159 5.81E-05 + 7 -135.1478949246 8.52E-06 + 8 -135.1478952713 3.10E-06 + 9 -135.1478953083 8.93E-07 + 10 -135.1478953123 1.11E-07 + 11 -135.1478953124 2.67E-08 + 12 -135.1478953122 5.81E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.87 s wall 24.14 s + SCF energy in the final basis set = -135.1478953122 + Total energy in the final basis set = -135.1478953122 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.383 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.804 0.864 0.878 + 0.938 0.956 0.972 1.001 1.016 1.044 1.087 1.099 + 1.106 1.133 1.155 1.165 1.230 1.242 1.291 1.307 + 1.318 1.336 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.626 1.690 1.721 1.819 1.845 + 2.209 2.239 2.289 2.378 2.399 2.500 2.502 2.538 + 2.594 2.635 2.674 2.680 2.808 2.815 2.841 2.868 + 2.890 2.943 2.955 2.977 3.007 3.014 3.047 3.053 + 3.094 3.111 3.149 3.201 3.228 3.251 3.309 3.316 + 3.325 3.345 3.364 3.399 3.429 3.438 3.479 3.483 + 3.505 3.543 3.557 3.585 3.635 3.641 3.655 3.692 + 3.738 3.757 3.797 3.856 3.869 3.881 3.899 3.941 + 3.945 3.965 3.983 4.018 4.070 4.081 4.091 4.121 + 4.151 4.170 4.206 4.257 4.286 4.311 4.339 4.348 + 4.424 4.448 4.456 4.622 4.705 4.710 4.807 4.823 + 4.832 4.897 4.930 4.951 4.973 5.032 5.060 5.085 + 5.142 5.238 5.276 5.314 5.339 5.372 5.383 5.424 + 5.517 5.573 5.670 5.736 5.745 5.803 5.822 5.869 + 6.045 6.072 6.132 6.722 11.561 12.748 13.572 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.383 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.804 0.864 0.878 + 0.938 0.956 0.972 1.001 1.016 1.044 1.087 1.099 + 1.106 1.133 1.155 1.165 1.230 1.242 1.291 1.307 + 1.318 1.336 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.626 1.690 1.721 1.819 1.845 + 2.209 2.239 2.289 2.378 2.399 2.500 2.502 2.538 + 2.594 2.635 2.674 2.680 2.808 2.815 2.841 2.868 + 2.890 2.943 2.955 2.977 3.007 3.014 3.047 3.053 + 3.094 3.111 3.149 3.201 3.228 3.251 3.309 3.316 + 3.325 3.345 3.364 3.399 3.429 3.438 3.479 3.483 + 3.505 3.543 3.557 3.585 3.635 3.641 3.655 3.692 + 3.738 3.757 3.797 3.856 3.869 3.881 3.899 3.941 + 3.945 3.965 3.983 4.018 4.070 4.081 4.091 4.121 + 4.151 4.170 4.206 4.257 4.286 4.311 4.339 4.348 + 4.424 4.448 4.456 4.622 4.705 4.710 4.807 4.823 + 4.832 4.897 4.930 4.951 4.973 5.032 5.060 5.085 + 5.142 5.238 5.276 5.314 5.339 5.372 5.383 5.424 + 5.517 5.573 5.670 5.736 5.745 5.803 5.822 5.869 + 6.045 6.072 6.132 6.722 11.561 12.748 13.572 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333487 0.000000 + 2 C -0.112986 0.000000 + 3 N -0.422588 0.000000 + 4 H 0.102238 0.000000 + 5 H 0.097875 0.000000 + 6 H 0.105754 0.000000 + 7 H 0.110586 0.000000 + 8 H 0.112781 0.000000 + 9 H 0.170036 0.000000 + 10 H 0.169791 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0899 Y -0.5132 Z 0.4342 + Tot 1.2806 + Quadrupole Moments (Debye-Ang) + XX -24.5161 XY 2.0775 YY -19.9742 + XZ -0.2017 YZ 0.0791 ZZ -19.1879 + Octopole Moments (Debye-Ang^2) + XXX 3.4226 XXY -3.2829 XYY -0.8484 + YYY -0.0808 XXZ -0.7136 XYZ 0.8847 + YYZ 0.8256 XZZ -2.5373 YZZ -0.0241 + ZZZ 3.1805 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.1565 XXXY 26.6792 XXYY -35.6171 + XYYY 19.4701 YYYY -51.7231 XXXZ 19.4784 + XXYZ -2.6998 XYYZ 4.4628 YYYZ -2.4995 + XXZZ -38.0018 XYZZ 6.0699 YYZZ -17.6632 + XZZZ 15.5569 YZZZ -0.7164 ZZZZ -68.6147 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0009999 0.0005206 -0.0005252 -0.0009279 -0.0000130 -0.0000345 + 2 0.0012334 0.0016650 -0.0014555 -0.0014867 0.0000192 -0.0000056 + 3 -0.0018682 0.0008133 -0.0004004 0.0013841 0.0001155 0.0001031 + 7 8 9 10 + 1 0.0000961 -0.0000137 -0.0000349 -0.0000674 + 2 -0.0000337 -0.0000076 0.0000276 0.0000439 + 3 -0.0000639 0.0000204 -0.0000500 -0.0000539 + Max gradient component = 1.868E-03 + RMS gradient = 7.596E-04 + Gradient time: CPU 5.96 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1998710195 -0.3899565586 -0.1682971941 + 2 C -0.1833958735 0.2108052273 -0.4856850232 + 3 N -1.1175925281 0.3075188890 0.6337746147 + 4 H 1.4692815373 -1.1783992544 -0.8699950820 + 5 H 1.1867648508 -0.8444135550 0.8228017408 + 6 H 1.9908793807 0.3586545341 -0.1744584015 + 7 H -0.6728276931 -0.3873392293 -1.2535695222 + 8 H -0.0728929528 1.2081139504 -0.9089592652 + 9 H -1.2749926056 -0.6107488954 1.0308690177 + 10 H -0.7210982819 0.8741624249 1.3738768553 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147895312 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 130.000 140.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053785 0.071783 0.074981 0.081013 + 0.082815 0.115502 0.136673 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220137 0.284192 0.347660 0.348728 + 0.348921 0.349162 0.349244 0.368076 0.454841 0.455142 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01498144 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01503760 + Step Taken. Stepsize is 0.171956 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171952 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.294851 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1890525666 -0.4162345343 -0.1556367540 + 2 C -0.1950840367 0.1742086355 -0.4882363880 + 3 N -1.1159122970 0.3302770397 0.6356600948 + 4 H 1.5207004634 -1.1179383102 -0.9200200941 + 5 H 1.1984574332 -0.8939049816 0.8244349752 + 6 H 1.9471231156 0.3657586454 -0.1468313799 + 7 H -0.6645038824 -0.4079906295 -1.2804710617 + 8 H -0.0820726987 1.1824324211 -0.8841528212 + 9 H -1.2986831675 -0.5716472154 1.0585444397 + 10 H -0.6950806433 0.9034364620 1.3570667295 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6811911423 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541129 + N ( 3) 2.548783 1.461309 + H ( 4) 1.089339 2.190890 3.386620 + H ( 5) 1.090320 2.192243 2.624989 1.788059 + H ( 6) 1.089156 2.177682 3.161604 1.726561 1.758013 + H ( 7) 2.168177 1.089471 2.102467 2.325740 2.852607 2.950326 + H ( 8) 2.168463 1.089053 2.026037 2.803903 2.978289 2.308297 + H ( 9) 2.772583 2.041265 1.012770 3.487417 2.528709 3.587049 + H ( 10) 2.753137 2.046195 1.012936 3.765736 2.664511 3.087401 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739465 + H ( 9) 2.428983 2.886349 + H ( 10) 2.945740 2.340231 1.621519 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.28E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0681295777 3.47E-02 + 2 -134.9303465541 1.34E-02 + 3 -135.0956254655 3.98E-03 + 4 -135.1177209318 2.86E-03 + 5 -135.1469230573 2.89E-04 + 6 -135.1472274624 5.83E-05 + 7 -135.1472422492 8.51E-06 + 8 -135.1472425943 3.06E-06 + 9 -135.1472426302 8.97E-07 + 10 -135.1472426342 1.10E-07 + 11 -135.1472426343 2.58E-08 + 12 -135.1472426341 5.09E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 25.44 s + SCF energy in the final basis set = -135.1472426341 + Total energy in the final basis set = -135.1472426341 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.695 -0.568 -0.505 + -0.478 -0.472 -0.424 -0.393 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.155 0.195 0.226 + 0.257 0.299 0.325 0.340 0.366 0.382 0.412 0.451 + 0.466 0.477 0.507 0.511 0.521 0.529 0.534 0.587 + 0.599 0.605 0.616 0.646 0.784 0.805 0.868 0.883 + 0.925 0.940 0.974 1.000 1.021 1.040 1.089 1.097 + 1.102 1.139 1.156 1.186 1.224 1.239 1.286 1.300 + 1.322 1.334 1.342 1.369 1.384 1.412 1.448 1.523 + 1.549 1.560 1.594 1.628 1.690 1.725 1.806 1.852 + 2.205 2.242 2.290 2.382 2.400 2.494 2.502 2.534 + 2.589 2.636 2.676 2.680 2.806 2.810 2.842 2.866 + 2.889 2.943 2.955 2.979 2.997 3.019 3.050 3.054 + 3.087 3.115 3.159 3.191 3.237 3.251 3.306 3.310 + 3.324 3.347 3.361 3.399 3.429 3.435 3.472 3.484 + 3.508 3.543 3.569 3.580 3.633 3.647 3.656 3.681 + 3.735 3.752 3.807 3.861 3.878 3.881 3.898 3.924 + 3.943 3.972 3.994 4.018 4.042 4.083 4.098 4.124 + 4.148 4.174 4.199 4.257 4.284 4.299 4.337 4.347 + 4.428 4.436 4.460 4.618 4.708 4.721 4.783 4.836 + 4.844 4.905 4.934 4.954 4.973 5.021 5.054 5.090 + 5.147 5.205 5.279 5.291 5.349 5.379 5.404 5.434 + 5.521 5.571 5.667 5.721 5.755 5.781 5.835 5.873 + 6.040 6.073 6.139 6.721 11.592 12.705 13.582 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.695 -0.568 -0.505 + -0.478 -0.472 -0.424 -0.393 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.155 0.195 0.226 + 0.257 0.299 0.325 0.340 0.366 0.382 0.412 0.451 + 0.466 0.477 0.507 0.511 0.521 0.529 0.534 0.587 + 0.599 0.605 0.616 0.646 0.784 0.805 0.868 0.883 + 0.925 0.940 0.974 1.000 1.021 1.040 1.089 1.097 + 1.102 1.139 1.156 1.186 1.224 1.239 1.286 1.300 + 1.322 1.334 1.342 1.369 1.384 1.412 1.448 1.523 + 1.549 1.560 1.594 1.628 1.690 1.725 1.806 1.852 + 2.205 2.242 2.290 2.382 2.400 2.494 2.502 2.534 + 2.589 2.636 2.676 2.680 2.806 2.810 2.842 2.866 + 2.889 2.943 2.955 2.979 2.997 3.019 3.050 3.054 + 3.087 3.115 3.159 3.191 3.237 3.251 3.306 3.310 + 3.324 3.347 3.361 3.399 3.429 3.435 3.472 3.484 + 3.508 3.543 3.569 3.580 3.633 3.647 3.656 3.681 + 3.735 3.752 3.807 3.861 3.878 3.881 3.898 3.924 + 3.943 3.972 3.994 4.018 4.042 4.083 4.098 4.124 + 4.148 4.174 4.199 4.257 4.284 4.299 4.337 4.347 + 4.428 4.436 4.460 4.618 4.708 4.721 4.783 4.836 + 4.844 4.905 4.934 4.954 4.973 5.021 5.054 5.090 + 5.147 5.205 5.279 5.291 5.349 5.379 5.404 5.434 + 5.521 5.571 5.667 5.721 5.755 5.781 5.835 5.873 + 6.040 6.073 6.139 6.721 11.592 12.705 13.582 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329668 0.000000 + 2 C -0.117267 0.000000 + 3 N -0.423280 0.000000 + 4 H 0.099244 0.000000 + 5 H 0.100599 0.000000 + 6 H 0.103768 0.000000 + 7 H 0.112776 0.000000 + 8 H 0.112858 0.000000 + 9 H 0.168878 0.000000 + 10 H 0.172092 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0919 Y -0.5030 Z 0.4261 + Tot 1.2755 + Quadrupole Moments (Debye-Ang) + XX -24.4515 XY 2.0995 YY -20.1694 + XZ -0.2594 YZ 0.1220 ZZ -19.0402 + Octopole Moments (Debye-Ang^2) + XXX 3.4681 XXY -3.3664 XYY -0.7312 + YYY 0.7539 XXZ -0.8354 XYZ 0.9399 + YYZ 0.9330 XZZ -2.2816 YZZ -0.0403 + ZZZ 2.8509 + Hexadecapole Moments (Debye-Ang^3) + XXXX -173.3515 XXXY 27.4568 XXYY -35.9397 + XYYY 20.6946 YYYY -52.7032 XXXZ 18.7147 + XXYZ -2.9847 XYYZ 4.6010 YYYZ -3.2652 + XXZZ -37.4666 XYZZ 6.2502 YYZZ -17.8308 + XZZZ 15.1856 YZZZ -1.2210 ZZZZ -68.7226 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0027376 -0.0029345 0.0025551 0.0015486 0.0012663 -0.0003944 + 2 -0.0055649 -0.0072581 0.0059438 0.0035529 0.0024736 -0.0015798 + 3 0.0046534 -0.0033511 0.0008798 -0.0019829 0.0027846 -0.0037650 + 7 8 9 10 + 1 0.0038028 -0.0028929 0.0004418 -0.0006552 + 2 0.0009323 0.0013146 0.0001465 0.0000392 + 3 -0.0037612 0.0046465 -0.0009417 0.0008377 + Max gradient component = 7.258E-03 + RMS gradient = 3.109E-03 + Gradient time: CPU 5.99 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1890525666 -0.4162345343 -0.1556367540 + 2 C -0.1950840367 0.1742086355 -0.4882363880 + 3 N -1.1159122970 0.3302770397 0.6356600948 + 4 H 1.5207004634 -1.1179383102 -0.9200200941 + 5 H 1.1984574332 -0.8939049816 0.8244349752 + 6 H 1.9471231156 0.3657586454 -0.1468313799 + 7 H -0.6645038824 -0.4079906295 -1.2804710617 + 8 H -0.0820726987 1.1824324211 -0.8841528212 + 9 H -1.2986831675 -0.5716472154 1.0585444397 + 10 H -0.6950806433 0.9034364620 1.3570667295 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147242634 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 139.852 140.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.956846 0.045010 0.065160 0.071785 0.075852 0.081014 + 0.082827 0.115502 0.148924 0.160000 0.166012 0.220268 + 0.284280 0.348003 0.348769 0.348936 0.349226 0.350741 + 0.368086 0.454877 0.455277 1.048392 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00005076 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00080381 + Step Taken. Stepsize is 0.091414 + + Maximum Tolerance Cnvgd? + Gradient 0.007873 0.000300 NO + Displacement 0.067165 0.001200 NO + Energy change 0.000653 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079097 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1898608483 -0.4118560078 -0.1575698331 + 2 C -0.1949796112 0.1759433317 -0.4890909239 + 3 N -1.1153501977 0.3273011337 0.6361072130 + 4 H 1.5275857882 -1.1102882960 -0.9229341366 + 5 H 1.1881573616 -0.9025996645 0.8143179477 + 6 H 1.9478909788 0.3718826431 -0.1280486475 + 7 H -0.6804745447 -0.4098886744 -1.2679682183 + 8 H -0.0720446854 1.1774688212 -0.9010377569 + 9 H -1.2973723370 -0.5726274026 1.0646721899 + 10 H -0.6892767477 0.9030616485 1.3519099062 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6908761624 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540519 + N ( 3) 2.547602 1.461527 + H ( 4) 1.089793 2.193135 3.388567 + H ( 5) 1.088760 2.185223 2.617358 1.782243 + H ( 6) 1.090746 2.181889 3.157431 1.733589 1.757713 + H ( 7) 2.175119 1.088832 2.087599 2.342037 2.840856 2.969661 + H ( 8) 2.161274 1.089893 2.043058 2.791618 2.976111 2.307947 + H ( 9) 2.775978 2.046902 1.013248 3.495718 2.519805 3.584190 + H ( 10) 2.745669 2.040175 1.012626 3.760714 2.659732 3.070355 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739117 + H ( 9) 2.418317 2.903150 + H ( 10) 2.930474 2.352031 1.621710 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.32E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0678204345 3.47E-02 + 2 -134.9308990491 1.34E-02 + 3 -135.0962205590 3.98E-03 + 4 -135.1183405524 2.86E-03 + 5 -135.1475367973 2.89E-04 + 6 -135.1478413082 5.84E-05 + 7 -135.1478561087 8.51E-06 + 8 -135.1478564538 3.06E-06 + 9 -135.1478564896 8.98E-07 + 10 -135.1478564936 1.10E-07 + 11 -135.1478564937 2.58E-08 + 12 -135.1478564935 5.10E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 26.01 s + SCF energy in the final basis set = -135.1478564935 + Total energy in the final basis set = -135.1478564935 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.505 + -0.478 -0.473 -0.423 -0.394 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.155 0.193 0.227 + 0.257 0.299 0.327 0.338 0.366 0.381 0.413 0.451 + 0.465 0.478 0.508 0.511 0.521 0.530 0.534 0.587 + 0.600 0.605 0.615 0.646 0.783 0.801 0.867 0.884 + 0.923 0.940 0.975 1.002 1.021 1.040 1.089 1.098 + 1.101 1.140 1.159 1.187 1.225 1.243 1.285 1.298 + 1.319 1.334 1.339 1.369 1.383 1.411 1.450 1.520 + 1.552 1.560 1.595 1.628 1.689 1.725 1.810 1.852 + 2.207 2.242 2.293 2.378 2.399 2.495 2.501 2.534 + 2.591 2.637 2.676 2.681 2.808 2.812 2.843 2.863 + 2.888 2.943 2.953 2.980 3.001 3.020 3.047 3.049 + 3.089 3.115 3.157 3.193 3.236 3.252 3.307 3.316 + 3.319 3.347 3.360 3.398 3.430 3.435 3.468 3.483 + 3.507 3.545 3.570 3.580 3.637 3.647 3.657 3.684 + 3.736 3.751 3.807 3.859 3.874 3.883 3.900 3.929 + 3.942 3.973 3.994 4.020 4.046 4.082 4.097 4.128 + 4.145 4.168 4.200 4.255 4.286 4.299 4.336 4.347 + 4.426 4.441 4.461 4.620 4.709 4.722 4.788 4.831 + 4.842 4.905 4.934 4.949 4.968 5.024 5.059 5.088 + 5.145 5.209 5.281 5.291 5.347 5.379 5.396 5.431 + 5.518 5.567 5.669 5.730 5.752 5.787 5.829 5.872 + 6.041 6.071 6.136 6.721 11.606 12.707 13.561 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.505 + -0.478 -0.473 -0.423 -0.394 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.155 0.193 0.227 + 0.257 0.299 0.327 0.338 0.366 0.381 0.413 0.451 + 0.465 0.478 0.508 0.511 0.521 0.530 0.534 0.587 + 0.600 0.605 0.615 0.646 0.783 0.801 0.867 0.884 + 0.923 0.940 0.975 1.002 1.021 1.040 1.089 1.098 + 1.101 1.140 1.159 1.187 1.225 1.243 1.285 1.298 + 1.319 1.334 1.339 1.369 1.383 1.411 1.450 1.520 + 1.552 1.560 1.595 1.628 1.689 1.725 1.810 1.852 + 2.207 2.242 2.293 2.378 2.399 2.495 2.501 2.534 + 2.591 2.637 2.676 2.681 2.808 2.812 2.843 2.863 + 2.888 2.943 2.953 2.980 3.001 3.020 3.047 3.049 + 3.089 3.115 3.157 3.193 3.236 3.252 3.307 3.316 + 3.319 3.347 3.360 3.398 3.430 3.435 3.468 3.483 + 3.507 3.545 3.570 3.580 3.637 3.647 3.657 3.684 + 3.736 3.751 3.807 3.859 3.874 3.883 3.900 3.929 + 3.942 3.973 3.994 4.020 4.046 4.082 4.097 4.128 + 4.145 4.168 4.200 4.255 4.286 4.299 4.336 4.347 + 4.426 4.441 4.461 4.620 4.709 4.722 4.788 4.831 + 4.842 4.905 4.934 4.949 4.968 5.024 5.059 5.088 + 5.145 5.209 5.281 5.291 5.347 5.379 5.396 5.431 + 5.518 5.567 5.669 5.730 5.752 5.787 5.829 5.872 + 6.041 6.071 6.136 6.721 11.606 12.707 13.561 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329372 0.000000 + 2 C -0.116016 0.000000 + 3 N -0.423106 0.000000 + 4 H 0.099590 0.000000 + 5 H 0.100072 0.000000 + 6 H 0.103466 0.000000 + 7 H 0.112267 0.000000 + 8 H 0.112223 0.000000 + 9 H 0.169951 0.000000 + 10 H 0.170926 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0932 Y -0.5064 Z 0.4244 + Tot 1.2774 + Quadrupole Moments (Debye-Ang) + XX -24.4314 XY 2.1289 YY -20.1602 + XZ -0.2515 YZ 0.0864 ZZ -19.0767 + Octopole Moments (Debye-Ang^2) + XXX 3.4264 XXY -3.3937 XYY -0.7014 + YYY 0.6624 XXZ -0.8342 XYZ 0.9785 + YYZ 0.9312 XZZ -2.3087 YZZ -0.0559 + ZZZ 2.8683 + Hexadecapole Moments (Debye-Ang^3) + XXXX -173.2988 XXXY 27.2661 XXYY -35.8752 + XYYY 20.4866 YYYY -52.5076 XXXZ 18.7863 + XXYZ -2.9299 XYYZ 4.6001 YYYZ -3.2242 + XXZZ -37.4949 XYZZ 6.2668 YYZZ -17.7970 + XZZZ 15.1668 YZZZ -1.2926 ZZZZ -68.8913 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0025893 -0.0020047 0.0009598 0.0013749 0.0008192 0.0005868 + 2 -0.0046774 -0.0051608 0.0025979 0.0025488 0.0027563 -0.0007108 + 3 0.0045617 -0.0022033 0.0004884 -0.0015425 0.0016332 -0.0033133 + 7 8 9 10 + 1 0.0018594 -0.0007605 -0.0002669 0.0000213 + 2 0.0014779 0.0012304 0.0000354 -0.0000976 + 3 -0.0023949 0.0028987 0.0000854 -0.0002134 + Max gradient component = 5.161E-03 + RMS gradient = 2.224E-03 + Gradient time: CPU 6.01 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1898608483 -0.4118560078 -0.1575698331 + 2 C -0.1949796112 0.1759433317 -0.4890909239 + 3 N -1.1153501977 0.3273011337 0.6361072130 + 4 H 1.5275857882 -1.1102882960 -0.9229341366 + 5 H 1.1881573616 -0.9025996645 0.8143179477 + 6 H 1.9478909788 0.3718826431 -0.1280486475 + 7 H -0.6804745447 -0.4098886744 -1.2679682183 + 8 H -0.0720446854 1.1774688212 -0.9010377569 + 9 H -1.2973723370 -0.5726274026 1.0646721899 + 10 H -0.6892767477 0.9030616485 1.3519099062 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147856493 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 140.000 140.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.938799 0.019546 0.045017 0.071780 0.074459 0.081023 + 0.082849 0.115502 0.146694 0.159928 0.160000 0.210049 + 0.220304 0.284065 0.348159 0.348783 0.348926 0.349218 + 0.360424 0.369200 0.454957 0.458160 1.075064 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00141270 + Step Taken. Stepsize is 0.258586 + + Maximum Tolerance Cnvgd? + Gradient 0.004074 0.000300 NO + Displacement 0.189128 0.001200 NO + Energy change -0.000614 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.213412 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1921096860 -0.4000681378 -0.1649093736 + 2 C -0.1924265673 0.1856625909 -0.4912062071 + 3 N -1.1091092680 0.3274516522 0.6377418343 + 4 H 1.5354654003 -1.0947668646 -0.9318861593 + 5 H 1.1578977849 -0.9383154135 0.7797371909 + 6 H 1.9487973417 0.3810681324 -0.0690230697 + 7 H -0.7020499836 -0.4245804825 -1.2346009680 + 8 H -0.0683563637 1.1689098916 -0.9454440589 + 9 H -1.2666978830 -0.5741034414 1.0719836567 + 10 H -0.6916332940 0.9171396054 1.3479648953 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7552558547 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.538340 + N ( 3) 2.543451 1.461142 + H ( 4) 1.090299 2.195292 3.388246 + H ( 5) 1.087767 2.168409 2.600317 1.759741 + H ( 6) 1.091762 2.191178 3.138978 1.758825 1.756898 + H ( 7) 2.175473 1.088461 2.058377 2.355262 2.789424 3.005767 + H ( 8) 2.158634 1.090184 2.073089 2.774286 2.986695 2.336176 + H ( 9) 2.757885 2.043249 1.013016 3.484064 2.469154 3.543114 + H ( 10) 2.751783 2.041278 1.013131 3.769013 2.680739 3.044191 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739078 + H ( 9) 2.379394 2.923035 + H ( 10) 2.910321 2.389893 1.621934 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.45E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0704419836 3.47E-02 + 2 -134.9317695749 1.34E-02 + 3 -135.0970282313 3.98E-03 + 4 -135.1192107074 2.86E-03 + 5 -135.1484118642 2.89E-04 + 6 -135.1487173472 5.84E-05 + 7 -135.1487321741 8.48E-06 + 8 -135.1487325184 3.07E-06 + 9 -135.1487325544 8.99E-07 + 10 -135.1487325585 1.09E-07 + 11 -135.1487325585 2.59E-08 + 12 -135.1487325583 5.31E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 25.72 s + SCF energy in the final basis set = -135.1487325583 + Total energy in the final basis set = -135.1487325583 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.479 -0.474 -0.421 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.227 + 0.257 0.298 0.328 0.331 0.366 0.380 0.416 0.451 + 0.466 0.481 0.509 0.512 0.521 0.531 0.535 0.587 + 0.601 0.606 0.614 0.648 0.780 0.791 0.861 0.887 + 0.920 0.937 0.980 1.006 1.018 1.037 1.092 1.097 + 1.105 1.143 1.163 1.198 1.229 1.246 1.280 1.292 + 1.309 1.335 1.337 1.374 1.380 1.410 1.457 1.509 + 1.559 1.565 1.596 1.627 1.689 1.727 1.818 1.851 + 2.211 2.243 2.299 2.373 2.398 2.486 2.499 2.538 + 2.596 2.638 2.673 2.685 2.807 2.826 2.847 2.853 + 2.885 2.944 2.946 2.983 3.008 3.021 3.038 3.043 + 3.094 3.116 3.152 3.199 3.229 3.255 3.307 3.312 + 3.332 3.348 3.363 3.393 3.431 3.437 3.467 3.483 + 3.503 3.546 3.570 3.579 3.643 3.650 3.661 3.699 + 3.736 3.757 3.800 3.851 3.862 3.885 3.903 3.937 + 3.945 3.972 3.995 4.029 4.061 4.083 4.099 4.127 + 4.137 4.160 4.206 4.251 4.291 4.302 4.332 4.346 + 4.417 4.449 4.465 4.634 4.706 4.720 4.797 4.824 + 4.840 4.905 4.935 4.939 4.958 5.036 5.073 5.089 + 5.140 5.222 5.283 5.296 5.335 5.377 5.387 5.422 + 5.513 5.561 5.672 5.742 5.748 5.802 5.819 5.872 + 6.046 6.074 6.131 6.724 11.661 12.731 13.500 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.479 -0.474 -0.421 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.227 + 0.257 0.298 0.328 0.331 0.366 0.380 0.416 0.451 + 0.466 0.481 0.509 0.512 0.521 0.531 0.535 0.587 + 0.601 0.606 0.614 0.648 0.780 0.791 0.861 0.887 + 0.920 0.937 0.980 1.006 1.018 1.037 1.092 1.097 + 1.105 1.143 1.163 1.198 1.229 1.246 1.280 1.292 + 1.309 1.335 1.337 1.374 1.380 1.410 1.457 1.509 + 1.559 1.565 1.596 1.627 1.689 1.727 1.818 1.851 + 2.211 2.243 2.299 2.373 2.398 2.486 2.499 2.538 + 2.596 2.638 2.673 2.685 2.807 2.826 2.847 2.853 + 2.885 2.944 2.946 2.983 3.008 3.021 3.038 3.043 + 3.094 3.116 3.152 3.199 3.229 3.255 3.307 3.312 + 3.332 3.348 3.363 3.393 3.431 3.437 3.467 3.483 + 3.503 3.546 3.570 3.579 3.643 3.650 3.661 3.699 + 3.736 3.757 3.800 3.851 3.862 3.885 3.903 3.937 + 3.945 3.972 3.995 4.029 4.061 4.083 4.099 4.127 + 4.137 4.160 4.206 4.251 4.291 4.302 4.332 4.346 + 4.417 4.449 4.465 4.634 4.706 4.720 4.797 4.824 + 4.840 4.905 4.935 4.939 4.958 5.036 5.073 5.089 + 5.140 5.222 5.283 5.296 5.335 5.377 5.387 5.422 + 5.513 5.561 5.672 5.742 5.748 5.802 5.819 5.872 + 6.046 6.074 6.131 6.724 11.661 12.731 13.500 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328495 0.000000 + 2 C -0.114000 0.000000 + 3 N -0.422523 0.000000 + 4 H 0.100668 0.000000 + 5 H 0.097074 0.000000 + 6 H 0.104178 0.000000 + 7 H 0.110559 0.000000 + 8 H 0.111890 0.000000 + 9 H 0.170976 0.000000 + 10 H 0.169672 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0998 Y -0.5002 Z 0.4262 + Tot 1.2812 + Quadrupole Moments (Debye-Ang) + XX -24.4830 XY 2.1002 YY -20.0402 + XZ -0.2118 YZ 0.0648 ZZ -19.1699 + Octopole Moments (Debye-Ang^2) + XXX 3.3857 XXY -3.3598 XYY -0.7150 + YYY 0.3039 XXZ -0.7991 XYZ 1.0040 + YYZ 0.9813 XZZ -2.4202 YZZ -0.0543 + ZZZ 2.9633 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.8067 XXXY 26.8890 XXYY -35.6055 + XYYY 20.0498 YYYY -52.2861 XXXZ 19.2393 + XXYZ -2.6759 XYYZ 4.5695 YYYZ -3.1547 + XXZZ -37.6260 XYZZ 6.2266 YYZZ -17.6613 + XZZZ 15.0319 YZZZ -1.4146 ZZZZ -69.2888 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0008482 -0.0001201 -0.0011577 -0.0000205 -0.0000183 0.0013630 + 2 -0.0011342 0.0001648 -0.0029784 -0.0010036 0.0019159 0.0008560 + 3 0.0015089 0.0004435 -0.0006918 0.0004846 -0.0004176 -0.0013761 + 7 8 9 10 + 1 -0.0008937 0.0015333 -0.0002357 0.0003978 + 2 0.0015041 0.0002647 0.0001648 0.0002461 + 3 0.0002091 -0.0000372 0.0003878 -0.0005110 + Max gradient component = 2.978E-03 + RMS gradient = 1.017E-03 + Gradient time: CPU 5.94 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1921096860 -0.4000681378 -0.1649093736 + 2 C -0.1924265673 0.1856625909 -0.4912062071 + 3 N -1.1091092680 0.3274516522 0.6377418343 + 4 H 1.5354654003 -1.0947668646 -0.9318861593 + 5 H 1.1578977849 -0.9383154135 0.7797371909 + 6 H 1.9487973417 0.3810681324 -0.0690230697 + 7 H -0.7020499836 -0.4245804825 -1.2346009680 + 8 H -0.0683563637 1.1689098916 -0.9454440589 + 9 H -1.2666978830 -0.5741034414 1.0719836567 + 10 H -0.6916332940 0.9171396054 1.3479648953 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148732558 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 139.999 140.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.913481 0.014294 0.045035 0.071784 0.074321 0.081022 + 0.082852 0.115546 0.151939 0.159965 0.160000 0.160593 + 0.217766 0.223045 0.283995 0.348188 0.348788 0.348931 + 0.349335 0.367021 0.370391 0.454963 0.458161 1.117551 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000416 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00027260 + Step Taken. Stepsize is 0.115566 + + Maximum Tolerance Cnvgd? + Gradient 0.003374 0.000300 NO + Displacement 0.079601 0.001200 NO + Energy change -0.000876 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.102917 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1936533381 -0.3947478915 -0.1687606220 + 2 C -0.1905227591 0.1909478705 -0.4920868603 + 3 N -1.1059355803 0.3301731248 0.6388180655 + 4 H 1.5345611275 -1.0873477108 -0.9382913770 + 5 H 1.1465493364 -0.9590187029 0.7620160692 + 6 H 1.9490544428 0.3803212099 -0.0401697766 + 7 H -0.6979504210 -0.4367277051 -1.2235416165 + 8 H -0.0783149983 1.1680957019 -0.9613579335 + 9 H -1.2509270446 -0.5715102169 1.0772332712 + 10 H -0.6961705884 0.9282118529 1.3464985204 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7680659710 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537375 + N ( 3) 2.542794 1.461612 + H ( 4) 1.089996 2.192955 3.386571 + H ( 5) 1.089480 2.164015 2.598246 1.748733 + H ( 6) 1.089908 2.194967 3.129937 1.769881 1.755377 + H ( 7) 2.166216 1.089259 2.054987 2.342815 2.759965 3.012403 + H ( 8) 2.165316 1.089782 2.078144 2.772891 2.999154 2.362076 + H ( 9) 2.749494 2.041706 1.013047 3.476690 2.448963 3.520576 + H ( 10) 2.760012 2.044415 1.013099 3.776097 2.701643 3.036486 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740157 + H ( 9) 2.370130 2.925252 + H ( 10) 2.910012 2.401144 1.621550 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.49E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0710027303 3.47E-02 + 2 -134.9319256689 1.34E-02 + 3 -135.0971876452 3.98E-03 + 4 -135.1193703123 2.86E-03 + 5 -135.1485807924 2.90E-04 + 6 -135.1488872536 5.84E-05 + 7 -135.1489021008 8.49E-06 + 8 -135.1489024458 3.07E-06 + 9 -135.1489024821 8.99E-07 + 10 -135.1489024861 1.10E-07 + 11 -135.1489024862 2.64E-08 + 12 -135.1489024859 5.67E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 26.38 s + SCF energy in the final basis set = -135.1489024859 + Total energy in the final basis set = -135.1489024859 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.480 -0.474 -0.420 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.190 0.227 + 0.257 0.298 0.326 0.331 0.365 0.380 0.417 0.451 + 0.467 0.481 0.509 0.512 0.522 0.532 0.536 0.587 + 0.601 0.606 0.613 0.650 0.779 0.787 0.858 0.888 + 0.918 0.935 0.982 1.008 1.016 1.036 1.093 1.097 + 1.107 1.144 1.162 1.206 1.229 1.246 1.276 1.289 + 1.307 1.335 1.337 1.376 1.379 1.412 1.460 1.505 + 1.559 1.569 1.597 1.626 1.689 1.729 1.822 1.850 + 2.211 2.242 2.301 2.372 2.398 2.478 2.499 2.541 + 2.598 2.640 2.673 2.684 2.805 2.834 2.847 2.851 + 2.882 2.940 2.949 2.982 3.010 3.019 3.035 3.045 + 3.094 3.117 3.150 3.200 3.227 3.255 3.305 3.310 + 3.336 3.350 3.362 3.393 3.430 3.438 3.471 3.484 + 3.503 3.542 3.571 3.575 3.642 3.653 3.663 3.705 + 3.733 3.764 3.796 3.846 3.858 3.885 3.903 3.939 + 3.947 3.972 3.994 4.034 4.067 4.084 4.102 4.127 + 4.135 4.160 4.207 4.247 4.291 4.303 4.331 4.347 + 4.413 4.448 4.467 4.643 4.703 4.717 4.797 4.824 + 4.840 4.905 4.930 4.937 4.955 5.042 5.072 5.096 + 5.138 5.226 5.283 5.300 5.329 5.376 5.392 5.416 + 5.513 5.560 5.673 5.744 5.748 5.803 5.822 5.873 + 6.046 6.075 6.129 6.726 11.684 12.740 13.473 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.480 -0.474 -0.420 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.190 0.227 + 0.257 0.298 0.326 0.331 0.365 0.380 0.417 0.451 + 0.467 0.481 0.509 0.512 0.522 0.532 0.536 0.587 + 0.601 0.606 0.613 0.650 0.779 0.787 0.858 0.888 + 0.918 0.935 0.982 1.008 1.016 1.036 1.093 1.097 + 1.107 1.144 1.162 1.206 1.229 1.246 1.276 1.289 + 1.307 1.335 1.337 1.376 1.379 1.412 1.460 1.505 + 1.559 1.569 1.597 1.626 1.689 1.729 1.822 1.850 + 2.211 2.242 2.301 2.372 2.398 2.478 2.499 2.541 + 2.598 2.640 2.673 2.684 2.805 2.834 2.847 2.851 + 2.882 2.940 2.949 2.982 3.010 3.019 3.035 3.045 + 3.094 3.117 3.150 3.200 3.227 3.255 3.305 3.310 + 3.336 3.350 3.362 3.393 3.430 3.438 3.471 3.484 + 3.503 3.542 3.571 3.575 3.642 3.653 3.663 3.705 + 3.733 3.764 3.796 3.846 3.858 3.885 3.903 3.939 + 3.947 3.972 3.994 4.034 4.067 4.084 4.102 4.127 + 4.135 4.160 4.207 4.247 4.291 4.303 4.331 4.347 + 4.413 4.448 4.467 4.643 4.703 4.717 4.797 4.824 + 4.840 4.905 4.930 4.937 4.955 5.042 5.072 5.096 + 5.138 5.226 5.283 5.300 5.329 5.376 5.392 5.416 + 5.513 5.560 5.673 5.744 5.748 5.803 5.822 5.873 + 6.046 6.075 6.129 6.726 11.684 12.740 13.473 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328456 0.000000 + 2 C -0.113463 0.000000 + 3 N -0.422405 0.000000 + 4 H 0.101110 0.000000 + 5 H 0.095344 0.000000 + 6 H 0.105413 0.000000 + 7 H 0.109517 0.000000 + 8 H 0.112419 0.000000 + 9 H 0.170887 0.000000 + 10 H 0.169634 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1032 Y -0.4928 Z 0.4295 + Tot 1.2824 + Quadrupole Moments (Debye-Ang) + XX -24.5320 XY 2.0568 YY -19.9670 + XZ -0.1938 YZ 0.0775 ZZ -19.1977 + Octopole Moments (Debye-Ang^2) + XXX 3.3762 XXY -3.3315 XYY -0.7488 + YYY 0.1339 XXZ -0.7296 XYZ 1.0108 + YYZ 1.0069 XZZ -2.4818 YZZ -0.0634 + ZZZ 3.0060 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.5503 XXXY 26.8322 XXYY -35.5159 + XYYY 19.9344 YYYY -52.2928 XXXZ 19.4981 + XXYZ -2.5775 XYYZ 4.5838 YYYZ -3.1641 + XXZZ -37.6916 XYZZ 6.2124 YYZZ -17.6036 + XZZZ 14.9684 YZZZ -1.4746 ZZZZ -69.4804 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007578 0.0008258 -0.0013663 -0.0011154 -0.0000272 0.0005727 + 2 0.0013101 0.0027291 -0.0036059 -0.0025585 0.0007577 0.0005212 + 3 -0.0012136 0.0009009 -0.0005885 0.0016073 -0.0003299 -0.0002772 + 7 8 9 10 + 1 -0.0007677 0.0010854 -0.0000915 0.0001263 + 2 0.0005670 -0.0000375 0.0001059 0.0002110 + 3 0.0004280 -0.0005168 0.0003846 -0.0003949 + Max gradient component = 3.606E-03 + RMS gradient = 1.191E-03 + Gradient time: CPU 5.98 s wall 6.35 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1936533381 -0.3947478915 -0.1687606220 + 2 C -0.1905227591 0.1909478705 -0.4920868603 + 3 N -1.1059355803 0.3301731248 0.6388180655 + 4 H 1.5345611275 -1.0873477108 -0.9382913770 + 5 H 1.1465493364 -0.9590187029 0.7620160692 + 6 H 1.9490544428 0.3803212099 -0.0401697766 + 7 H -0.6979504210 -0.4367277051 -1.2235416165 + 8 H -0.0783149983 1.1680957019 -0.9613579335 + 9 H -1.2509270446 -0.5715102169 1.0772332712 + 10 H -0.6961705884 0.9282118529 1.3464985204 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148902486 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 140.000 140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013765 0.045019 0.071779 0.073948 0.081039 0.082829 + 0.115552 0.142795 0.159655 0.159984 0.160000 0.160356 + 0.195993 0.220320 0.283956 0.347953 0.348760 0.348930 + 0.349103 0.352472 0.369055 0.454960 0.457802 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00005342 + Step Taken. Stepsize is 0.035570 + + Maximum Tolerance Cnvgd? + Gradient 0.001616 0.000300 NO + Displacement 0.019859 0.001200 NO + Energy change -0.000170 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.038112 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1947911929 -0.3931176846 -0.1701447341 + 2 C -0.1896137193 0.1923614992 -0.4915944085 + 3 N -1.1051891863 0.3324712723 0.6389741152 + 4 H 1.5325899872 -1.0851846738 -0.9411737857 + 5 H 1.1442645770 -0.9664781235 0.7563051613 + 6 H 1.9504006340 0.3783279907 -0.0318660234 + 7 H -0.6913583036 -0.4426686510 -1.2213685256 + 8 H -0.0864640791 1.1688126304 -0.9633191366 + 9 H -1.2468431582 -0.5692263487 1.0782278267 + 10 H -0.6985810915 0.9330996218 1.3463172512 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7694299098 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537105 + N ( 3) 2.543828 1.461538 + H ( 4) 1.089748 2.190943 3.385926 + H ( 5) 1.090690 2.163191 2.600207 1.745372 + H ( 6) 1.088667 2.196724 3.128699 1.772929 1.754871 + H ( 7) 2.159881 1.089762 2.057419 2.331798 2.748651 3.011286 + H ( 8) 2.170338 1.089321 2.074756 2.775307 3.005207 2.375140 + H ( 9) 2.747913 2.040121 1.012950 3.474111 2.445167 3.514617 + H ( 10) 2.764664 2.045889 1.013123 3.779446 2.711566 3.037147 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740505 + H ( 9) 2.369119 2.921502 + H ( 10) 2.913040 2.400972 1.621557 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17824 function pairs ( 22322 Cartesian) + Smallest overlap matrix eigenvalue = 7.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0716061802 3.47E-02 + 2 -134.9319768398 1.34E-02 + 3 -135.0972266596 3.98E-03 + 4 -135.1194061922 2.86E-03 + 5 -135.1486106901 2.90E-04 + 6 -135.1489175039 5.84E-05 + 7 -135.1489323417 8.49E-06 + 8 -135.1489326871 3.08E-06 + 9 -135.1489327236 8.97E-07 + 10 -135.1489327276 1.11E-07 + 11 -135.1489327276 2.68E-08 + 12 -135.1489327275 5.93E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.12 s wall 25.71 s + SCF energy in the final basis set = -135.1489327275 + Total energy in the final basis set = -135.1489327275 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.257 0.298 0.325 0.331 0.365 0.380 0.418 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.537 0.587 + 0.601 0.607 0.614 0.651 0.779 0.786 0.858 0.888 + 0.918 0.934 0.982 1.009 1.015 1.035 1.093 1.097 + 1.108 1.143 1.162 1.208 1.228 1.245 1.275 1.288 + 1.307 1.335 1.337 1.376 1.379 1.413 1.461 1.504 + 1.559 1.570 1.596 1.626 1.689 1.730 1.823 1.849 + 2.212 2.242 2.301 2.372 2.399 2.476 2.499 2.543 + 2.598 2.641 2.672 2.683 2.805 2.835 2.847 2.851 + 2.881 2.939 2.950 2.982 3.011 3.017 3.034 3.046 + 3.094 3.117 3.150 3.200 3.228 3.254 3.305 3.311 + 3.337 3.351 3.361 3.393 3.430 3.438 3.473 3.485 + 3.503 3.540 3.571 3.574 3.643 3.654 3.663 3.707 + 3.732 3.767 3.793 3.844 3.857 3.885 3.903 3.938 + 3.946 3.972 3.994 4.035 4.068 4.084 4.105 4.128 + 4.135 4.160 4.207 4.246 4.291 4.304 4.331 4.347 + 4.412 4.448 4.467 4.646 4.702 4.717 4.796 4.825 + 4.841 4.905 4.929 4.937 4.953 5.044 5.070 5.100 + 5.138 5.227 5.282 5.302 5.329 5.376 5.394 5.413 + 5.514 5.559 5.673 5.744 5.748 5.804 5.823 5.873 + 6.046 6.076 6.129 6.726 11.691 12.744 13.468 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.257 0.298 0.325 0.331 0.365 0.380 0.418 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.537 0.587 + 0.601 0.607 0.614 0.651 0.779 0.786 0.858 0.888 + 0.918 0.934 0.982 1.009 1.015 1.035 1.093 1.097 + 1.108 1.143 1.162 1.208 1.228 1.245 1.275 1.288 + 1.307 1.335 1.337 1.376 1.379 1.413 1.461 1.504 + 1.559 1.570 1.596 1.626 1.689 1.730 1.823 1.849 + 2.212 2.242 2.301 2.372 2.399 2.476 2.499 2.543 + 2.598 2.641 2.672 2.683 2.805 2.835 2.847 2.851 + 2.881 2.939 2.950 2.982 3.011 3.017 3.034 3.046 + 3.094 3.117 3.150 3.200 3.228 3.254 3.305 3.311 + 3.337 3.351 3.361 3.393 3.430 3.438 3.473 3.485 + 3.503 3.540 3.571 3.574 3.643 3.654 3.663 3.707 + 3.732 3.767 3.793 3.844 3.857 3.885 3.903 3.938 + 3.946 3.972 3.994 4.035 4.068 4.084 4.105 4.128 + 4.135 4.160 4.207 4.246 4.291 4.304 4.331 4.347 + 4.412 4.448 4.467 4.646 4.702 4.717 4.796 4.825 + 4.841 4.905 4.929 4.937 4.953 5.044 5.070 5.100 + 5.138 5.227 5.282 5.302 5.329 5.376 5.394 5.413 + 5.514 5.559 5.673 5.744 5.748 5.804 5.823 5.873 + 6.046 6.076 6.129 6.726 11.691 12.744 13.468 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328425 0.000000 + 2 C -0.113423 0.000000 + 3 N -0.422289 0.000000 + 4 H 0.101201 0.000000 + 5 H 0.094631 0.000000 + 6 H 0.106100 0.000000 + 7 H 0.109061 0.000000 + 8 H 0.112710 0.000000 + 9 H 0.170587 0.000000 + 10 H 0.169847 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1035 Y -0.4905 Z 0.4323 + Tot 1.2826 + Quadrupole Moments (Debye-Ang) + XX -24.5496 XY 2.0353 YY -19.9406 + XZ -0.1904 YZ 0.0925 ZZ -19.2053 + Octopole Moments (Debye-Ang^2) + XXX 3.3713 XXY -3.3215 XYY -0.7700 + YYY 0.0774 XXZ -0.6928 XYZ 1.0117 + YYZ 1.0138 XZZ -2.5052 YZZ -0.0702 + ZZZ 3.0132 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.5131 XXXY 26.8890 XXYY -35.5207 + XYYY 19.9447 YYYY -52.3363 XXXZ 19.5792 + XXYZ -2.5625 XYYZ 4.6025 YYYZ -3.1942 + XXZZ -37.7205 XYZZ 6.2085 YYZZ -17.5829 + XZZZ 14.9602 YZZZ -1.4968 ZZZZ -69.4978 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0015537 0.0010804 -0.0012461 -0.0015713 0.0000081 0.0000398 + 2 0.0023296 0.0031907 -0.0029843 -0.0029893 0.0001562 0.0000695 + 3 -0.0024663 0.0011366 -0.0005372 0.0019833 0.0000044 0.0000322 + 7 8 9 10 + 1 -0.0001735 0.0002726 0.0000761 -0.0000398 + 2 -0.0000095 -0.0000939 0.0001129 0.0002181 + 3 0.0001238 -0.0001843 0.0001339 -0.0002263 + Max gradient component = 3.191E-03 + RMS gradient = 1.329E-03 + Gradient time: CPU 5.99 s wall 6.53 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1947911929 -0.3931176846 -0.1701447341 + 2 C -0.1896137193 0.1923614992 -0.4915944085 + 3 N -1.1051891863 0.3324712723 0.6389741152 + 4 H 1.5325899872 -1.0851846738 -0.9411737857 + 5 H 1.1442645770 -0.9664781235 0.7563051613 + 6 H 1.9504006340 0.3783279907 -0.0318660234 + 7 H -0.6913583036 -0.4426686510 -1.2213685256 + 8 H -0.0864640791 1.1688126304 -0.9633191366 + 9 H -1.2468431582 -0.5692263487 1.0782278267 + 10 H -0.6985810915 0.9330996218 1.3463172512 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148932727 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 140.000 140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014688 0.043202 0.071729 0.073466 0.080985 0.082517 + 0.115572 0.129919 0.159157 0.159986 0.160222 0.160350 + 0.187507 0.220302 0.283934 0.346123 0.348713 0.348882 + 0.349123 0.350123 0.368678 0.454978 0.457346 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000291 + Step Taken. Stepsize is 0.006708 + + Maximum Tolerance Cnvgd? + Gradient 0.000292 0.000300 YES + Displacement 0.005050 0.001200 NO + Energy change -0.000030 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006142 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1950381007 -0.3928948356 -0.1701237217 + 2 C -0.1894747926 0.1922696386 -0.4914671203 + 3 N -1.1049520350 0.3330339898 0.6389817137 + 4 H 1.5319053288 -1.0851636109 -0.9412971487 + 5 H 1.1444856152 -0.9664937374 0.7564552342 + 6 H 1.9509709245 0.3780784807 -0.0322026019 + 7 H -0.6897403400 -0.4434992399 -1.2217206029 + 8 H -0.0880760098 1.1689517993 -0.9629200941 + 9 H -1.2480536213 -0.5686838092 1.0776945072 + 10 H -0.6981063174 0.9327988574 1.3469575749 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7698825908 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537061 + N ( 3) 2.543930 1.461447 + H ( 4) 1.089690 2.190281 3.385496 + H ( 5) 1.090926 2.163214 2.600489 1.745434 + H ( 6) 1.088511 2.197034 3.129087 1.772892 1.755071 + H ( 7) 2.158890 1.089834 2.058547 2.329395 2.747924 3.010531 + H ( 8) 2.171238 1.089246 2.073375 2.775940 3.005925 2.376853 + H ( 9) 2.748936 2.040075 1.012937 3.474371 2.446567 3.515962 + H ( 10) 2.764597 2.046190 1.013149 3.779052 2.711301 3.037665 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740395 + H ( 9) 2.369535 2.920451 + H ( 10) 2.914168 2.400717 1.621541 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17824 function pairs ( 22322 Cartesian) + Smallest overlap matrix eigenvalue = 7.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0717363064 3.47E-02 + 2 -134.9319921503 1.34E-02 + 3 -135.0972278884 3.98E-03 + 4 -135.1194058966 2.86E-03 + 5 -135.1486127055 2.90E-04 + 6 -135.1489193962 5.84E-05 + 7 -135.1489342343 8.49E-06 + 8 -135.1489345797 3.08E-06 + 9 -135.1489346162 8.97E-07 + 10 -135.1489346202 1.11E-07 + 11 -135.1489346203 2.70E-08 + 12 -135.1489346201 5.99E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.23 s wall 25.66 s + SCF energy in the final basis set = -135.1489346201 + Total energy in the final basis set = -135.1489346201 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.257 0.298 0.325 0.331 0.365 0.380 0.417 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.651 0.780 0.786 0.858 0.888 + 0.918 0.934 0.982 1.009 1.015 1.035 1.093 1.097 + 1.108 1.143 1.162 1.208 1.228 1.245 1.275 1.288 + 1.307 1.335 1.337 1.376 1.378 1.414 1.461 1.504 + 1.559 1.570 1.596 1.626 1.689 1.730 1.823 1.849 + 2.212 2.242 2.301 2.372 2.399 2.476 2.500 2.543 + 2.598 2.642 2.672 2.683 2.805 2.835 2.847 2.851 + 2.881 2.939 2.950 2.982 3.011 3.017 3.034 3.047 + 3.094 3.117 3.150 3.200 3.228 3.253 3.305 3.311 + 3.336 3.351 3.361 3.393 3.430 3.438 3.473 3.485 + 3.503 3.540 3.571 3.574 3.643 3.654 3.663 3.707 + 3.732 3.767 3.793 3.844 3.858 3.885 3.903 3.938 + 3.946 3.972 3.994 4.035 4.068 4.084 4.105 4.128 + 4.136 4.160 4.207 4.245 4.290 4.304 4.331 4.347 + 4.412 4.447 4.467 4.647 4.702 4.717 4.796 4.826 + 4.840 4.905 4.929 4.937 4.952 5.045 5.070 5.100 + 5.138 5.227 5.282 5.302 5.329 5.376 5.394 5.413 + 5.514 5.559 5.673 5.743 5.748 5.805 5.823 5.873 + 6.046 6.076 6.129 6.726 11.690 12.744 13.469 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.257 0.298 0.325 0.331 0.365 0.380 0.417 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.651 0.780 0.786 0.858 0.888 + 0.918 0.934 0.982 1.009 1.015 1.035 1.093 1.097 + 1.108 1.143 1.162 1.208 1.228 1.245 1.275 1.288 + 1.307 1.335 1.337 1.376 1.378 1.414 1.461 1.504 + 1.559 1.570 1.596 1.626 1.689 1.730 1.823 1.849 + 2.212 2.242 2.301 2.372 2.399 2.476 2.500 2.543 + 2.598 2.642 2.672 2.683 2.805 2.835 2.847 2.851 + 2.881 2.939 2.950 2.982 3.011 3.017 3.034 3.047 + 3.094 3.117 3.150 3.200 3.228 3.253 3.305 3.311 + 3.336 3.351 3.361 3.393 3.430 3.438 3.473 3.485 + 3.503 3.540 3.571 3.574 3.643 3.654 3.663 3.707 + 3.732 3.767 3.793 3.844 3.858 3.885 3.903 3.938 + 3.946 3.972 3.994 4.035 4.068 4.084 4.105 4.128 + 4.136 4.160 4.207 4.245 4.290 4.304 4.331 4.347 + 4.412 4.447 4.467 4.647 4.702 4.717 4.796 4.826 + 4.840 4.905 4.929 4.937 4.952 5.045 5.070 5.100 + 5.138 5.227 5.282 5.302 5.329 5.376 5.394 5.413 + 5.514 5.559 5.673 5.743 5.748 5.805 5.823 5.873 + 6.046 6.076 6.129 6.726 11.690 12.744 13.469 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328392 0.000000 + 2 C -0.113397 0.000000 + 3 N -0.422319 0.000000 + 4 H 0.101156 0.000000 + 5 H 0.094569 0.000000 + 6 H 0.106202 0.000000 + 7 H 0.109015 0.000000 + 8 H 0.112729 0.000000 + 9 H 0.170522 0.000000 + 10 H 0.169915 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1020 Y -0.4921 Z 0.4324 + Tot 1.2820 + Quadrupole Moments (Debye-Ang) + XX -24.5465 XY 2.0373 YY -19.9432 + XZ -0.1909 YZ 0.0949 ZZ -19.2037 + Octopole Moments (Debye-Ang^2) + XXX 3.3530 XXY -3.3265 XYY -0.7717 + YYY 0.0665 XXZ -0.6863 XYZ 1.0140 + YYZ 1.0099 XZZ -2.5093 YZZ -0.0722 + ZZZ 3.0124 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.4853 XXXY 26.9150 XXYY -35.5307 + XYYY 19.9558 YYYY -52.3449 XXXZ 19.5690 + XXYZ -2.5733 XYYZ 4.6097 YYYZ -3.2054 + XXZZ -37.7229 XYZZ 6.2088 YYZZ -17.5845 + XZZZ 14.9597 YZZZ -1.4948 ZZZZ -69.4889 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0016282 0.0010625 -0.0011216 -0.0016358 -0.0000050 -0.0000086 + 2 0.0024391 0.0030606 -0.0027526 -0.0029644 0.0000620 -0.0000074 + 3 -0.0025684 0.0011283 -0.0005648 0.0019897 0.0001198 0.0000154 + 7 8 9 10 + 1 -0.0000007 0.0000685 0.0000819 -0.0000694 + 2 -0.0000818 -0.0000846 0.0001130 0.0002161 + 3 -0.0000068 -0.0000675 0.0001043 -0.0001500 + Max gradient component = 3.061E-03 + RMS gradient = 1.313E-03 + Gradient time: CPU 6.02 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1950381007 -0.3928948356 -0.1701237217 + 2 C -0.1894747926 0.1922696386 -0.4914671203 + 3 N -1.1049520350 0.3330339898 0.6389817137 + 4 H 1.5319053288 -1.0851636109 -0.9412971487 + 5 H 1.1444856152 -0.9664937374 0.7564552342 + 6 H 1.9509709245 0.3780784807 -0.0322026019 + 7 H -0.6897403400 -0.4434992399 -1.2217206029 + 8 H -0.0880760098 1.1689517993 -0.9629200941 + 9 H -1.2480536213 -0.5686838092 1.0776945072 + 10 H -0.6981063174 0.9327988574 1.3469575749 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148934620 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 140.000 140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014652 0.022219 0.071668 0.074333 0.080970 0.082684 + 0.115531 0.150326 0.159951 0.160015 0.160273 0.161368 + 0.208467 0.220302 0.284333 0.348343 0.348821 0.349050 + 0.349123 0.359174 0.367882 0.455203 0.457730 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000128 + Step Taken. Stepsize is 0.007531 + + Maximum Tolerance Cnvgd? + Gradient 0.000121 0.000300 YES + Displacement 0.005756 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006459 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1952491070 -0.3926495506 -0.1700335021 + 2 C -0.1894224341 0.1921844725 -0.4913543011 + 3 N -1.1047176466 0.3335751520 0.6390271254 + 4 H 1.5316717931 -1.0852592688 -0.9410803479 + 5 H 1.1448810541 -0.9659207002 0.7568279998 + 6 H 1.9513041679 0.3782570193 -0.0328915285 + 7 H -0.6892486595 -0.4439816093 -1.2215770389 + 8 H -0.0887565956 1.1688350260 -0.9630148309 + 9 H -1.2500513977 -0.5683153568 1.0765897062 + 10 H -0.6969125355 0.9316723486 1.3478644584 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7706021935 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537073 + N ( 3) 2.543979 1.461341 + H ( 4) 1.089680 2.190041 3.385318 + H ( 5) 1.090985 2.163223 2.600627 1.745492 + H ( 6) 1.088450 2.197162 3.129335 1.772788 1.755218 + H ( 7) 2.158636 1.089843 2.058897 2.328605 2.747824 3.010244 + H ( 8) 2.171572 1.089240 2.072770 2.776186 3.006144 2.377392 + H ( 9) 2.750350 2.040035 1.012911 3.475084 2.448681 3.517901 + H ( 10) 2.763715 2.046244 1.013151 3.778077 2.709684 3.037401 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740294 + H ( 9) 2.368867 2.919980 + H ( 10) 2.914535 2.401304 1.621578 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17824 function pairs ( 22322 Cartesian) + Smallest overlap matrix eigenvalue = 7.49E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0718574757 3.47E-02 + 2 -134.9320069354 1.34E-02 + 3 -135.0972299962 3.98E-03 + 4 -135.1194070136 2.86E-03 + 5 -135.1486138991 2.90E-04 + 6 -135.1489204195 5.84E-05 + 7 -135.1489352566 8.49E-06 + 8 -135.1489356021 3.08E-06 + 9 -135.1489356386 8.97E-07 + 10 -135.1489356426 1.11E-07 + 11 -135.1489356427 2.71E-08 + 12 -135.1489356425 6.05E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 26.23 s + SCF energy in the final basis set = -135.1489356425 + Total energy in the final basis set = -135.1489356425 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.257 0.298 0.325 0.331 0.365 0.380 0.417 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.651 0.780 0.786 0.858 0.888 + 0.918 0.934 0.982 1.009 1.015 1.035 1.093 1.097 + 1.108 1.143 1.162 1.208 1.229 1.245 1.275 1.288 + 1.307 1.335 1.337 1.376 1.378 1.414 1.462 1.504 + 1.559 1.570 1.596 1.626 1.689 1.730 1.823 1.849 + 2.212 2.242 2.301 2.372 2.399 2.476 2.500 2.543 + 2.598 2.642 2.672 2.682 2.805 2.835 2.847 2.851 + 2.880 2.939 2.950 2.982 3.011 3.017 3.034 3.047 + 3.094 3.117 3.151 3.200 3.228 3.253 3.305 3.311 + 3.336 3.351 3.361 3.393 3.430 3.438 3.473 3.485 + 3.503 3.540 3.571 3.574 3.643 3.654 3.663 3.707 + 3.732 3.767 3.793 3.844 3.858 3.885 3.903 3.939 + 3.946 3.972 3.994 4.035 4.068 4.084 4.105 4.128 + 4.136 4.159 4.207 4.246 4.290 4.304 4.331 4.347 + 4.411 4.447 4.467 4.646 4.702 4.717 4.796 4.826 + 4.840 4.905 4.929 4.937 4.952 5.045 5.070 5.100 + 5.139 5.227 5.282 5.302 5.329 5.376 5.394 5.413 + 5.514 5.559 5.673 5.743 5.748 5.805 5.823 5.873 + 6.046 6.076 6.129 6.726 11.690 12.745 13.470 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.257 0.298 0.325 0.331 0.365 0.380 0.417 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.651 0.780 0.786 0.858 0.888 + 0.918 0.934 0.982 1.009 1.015 1.035 1.093 1.097 + 1.108 1.143 1.162 1.208 1.229 1.245 1.275 1.288 + 1.307 1.335 1.337 1.376 1.378 1.414 1.462 1.504 + 1.559 1.570 1.596 1.626 1.689 1.730 1.823 1.849 + 2.212 2.242 2.301 2.372 2.399 2.476 2.500 2.543 + 2.598 2.642 2.672 2.682 2.805 2.835 2.847 2.851 + 2.880 2.939 2.950 2.982 3.011 3.017 3.034 3.047 + 3.094 3.117 3.151 3.200 3.228 3.253 3.305 3.311 + 3.336 3.351 3.361 3.393 3.430 3.438 3.473 3.485 + 3.503 3.540 3.571 3.574 3.643 3.654 3.663 3.707 + 3.732 3.767 3.793 3.844 3.858 3.885 3.903 3.939 + 3.946 3.972 3.994 4.035 4.068 4.084 4.105 4.128 + 4.136 4.159 4.207 4.246 4.290 4.304 4.331 4.347 + 4.411 4.447 4.467 4.646 4.702 4.717 4.796 4.826 + 4.840 4.905 4.929 4.937 4.952 5.045 5.070 5.100 + 5.139 5.227 5.282 5.302 5.329 5.376 5.394 5.413 + 5.514 5.559 5.673 5.743 5.748 5.805 5.823 5.873 + 6.046 6.076 6.129 6.726 11.690 12.745 13.470 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328424 0.000000 + 2 C -0.113359 0.000000 + 3 N -0.422345 0.000000 + 4 H 0.101122 0.000000 + 5 H 0.094578 0.000000 + 6 H 0.106260 0.000000 + 7 H 0.108996 0.000000 + 8 H 0.112709 0.000000 + 9 H 0.170523 0.000000 + 10 H 0.169939 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1001 Y -0.4952 Z 0.4321 + Tot 1.2814 + Quadrupole Moments (Debye-Ang) + XX -24.5393 XY 2.0440 YY -19.9494 + XZ -0.1906 YZ 0.0951 ZZ -19.2033 + Octopole Moments (Debye-Ang^2) + XXX 3.3271 XXY -3.3401 XYY -0.7680 + YYY 0.0490 XXZ -0.6834 XYZ 1.0186 + YYZ 1.0028 XZZ -2.5105 YZZ -0.0739 + ZZZ 3.0111 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.4548 XXXY 26.9381 XXYY -35.5407 + XYYY 19.9659 YYYY -52.3501 XXXZ 19.5523 + XXYZ -2.5869 XYYZ 4.6173 YYYZ -3.2163 + XXZZ -37.7255 XYZZ 6.2109 YYZZ -17.5888 + XZZZ 14.9618 YZZZ -1.4928 ZZZZ -69.4796 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0016690 0.0010256 -0.0010453 -0.0016527 -0.0000147 -0.0000230 + 2 0.0024840 0.0029706 -0.0026486 -0.0029468 0.0000324 -0.0000408 + 3 -0.0025623 0.0011515 -0.0005909 0.0019843 0.0001498 -0.0000072 + 7 8 9 10 + 1 0.0000619 -0.0000175 0.0000683 -0.0000717 + 2 -0.0000963 -0.0000747 0.0001156 0.0002046 + 3 -0.0000529 -0.0000264 0.0000784 -0.0001242 + Max gradient component = 2.971E-03 + RMS gradient = 1.300E-03 + Gradient time: CPU 5.99 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1952491070 -0.3926495506 -0.1700335021 + 2 C -0.1894224341 0.1921844725 -0.4913543011 + 3 N -1.1047176466 0.3335751520 0.6390271254 + 4 H 1.5316717931 -1.0852592688 -0.9410803479 + 5 H 1.1448810541 -0.9659207002 0.7568279998 + 6 H 1.9513041679 0.3782570193 -0.0328915285 + 7 H -0.6892486595 -0.4439816093 -1.2215770389 + 8 H -0.0887565956 1.1688350260 -0.9630148309 + 9 H -1.2500513977 -0.5683153568 1.0765897062 + 10 H -0.6969125355 0.9316723486 1.3478644584 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148935643 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 140.000 140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.006802 0.014948 0.071723 0.074798 0.081117 0.083717 + 0.115791 0.155306 0.159908 0.159986 0.160386 0.166439 + 0.219483 0.236002 0.284261 0.348461 0.348815 0.349091 + 0.349226 0.363796 0.381370 0.455103 0.459426 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000240 + Step Taken. Stepsize is 0.018050 + + Maximum Tolerance Cnvgd? + Gradient 0.000140 0.000300 YES + Displacement 0.012679 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015913 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1956232337 -0.3920162773 -0.1698756750 + 2 C -0.1893438341 0.1921372117 -0.4912096282 + 3 N -1.1041392102 0.3347992707 0.6392570963 + 4 H 1.5315378073 -1.0854724501 -0.9403988726 + 5 H 1.1456582374 -0.9643525436 0.7576083896 + 6 H 1.9517195153 0.3790596009 -0.0342768759 + 7 H -0.6890709892 -0.4449615444 -1.2206739675 + 8 H -0.0894067982 1.1683186107 -0.9640662931 + 9 H -1.2548813384 -0.5676291416 1.0737431132 + 10 H -0.6936997704 0.9285147957 1.3502504537 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7715727506 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537083 + N ( 3) 2.543986 1.461218 + H ( 4) 1.089691 2.189861 3.385156 + H ( 5) 1.091005 2.163156 2.600652 1.745509 + H ( 6) 1.088406 2.197244 3.129517 1.772700 1.755441 + H ( 7) 2.158484 1.089835 2.059042 2.328070 2.747653 3.010037 + H ( 8) 2.171793 1.089271 2.072458 2.776256 3.006299 2.377737 + H ( 9) 2.753616 2.040023 1.012857 3.476933 2.453553 3.522246 + H ( 10) 2.761182 2.046363 1.013149 3.775566 2.705071 3.035961 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740149 + H ( 9) 2.366334 2.919677 + H ( 10) 2.914809 2.403901 1.621674 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.48E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0719931771 3.47E-02 + 2 -134.9320282923 1.34E-02 + 3 -135.0972332295 3.98E-03 + 4 -135.1194087254 2.86E-03 + 5 -135.1486157921 2.90E-04 + 6 -135.1489220285 5.84E-05 + 7 -135.1489368655 8.50E-06 + 8 -135.1489372112 3.08E-06 + 9 -135.1489372476 8.97E-07 + 10 -135.1489372517 1.11E-07 + 11 -135.1489372517 2.74E-08 + 12 -135.1489372515 6.20E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.21 s wall 25.98 s + SCF energy in the final basis set = -135.1489372515 + Total energy in the final basis set = -135.1489372515 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.257 0.299 0.325 0.331 0.365 0.380 0.417 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.651 0.780 0.786 0.859 0.888 + 0.918 0.934 0.982 1.009 1.015 1.035 1.093 1.097 + 1.109 1.143 1.162 1.207 1.229 1.246 1.274 1.288 + 1.308 1.335 1.337 1.375 1.378 1.413 1.462 1.504 + 1.559 1.570 1.596 1.626 1.689 1.730 1.823 1.849 + 2.212 2.242 2.301 2.372 2.399 2.476 2.500 2.543 + 2.598 2.642 2.673 2.682 2.805 2.835 2.848 2.851 + 2.880 2.939 2.950 2.982 3.011 3.018 3.034 3.048 + 3.094 3.117 3.151 3.200 3.229 3.253 3.305 3.311 + 3.337 3.351 3.360 3.394 3.430 3.438 3.473 3.485 + 3.503 3.540 3.571 3.574 3.643 3.654 3.663 3.707 + 3.733 3.766 3.794 3.844 3.858 3.885 3.903 3.939 + 3.946 3.972 3.993 4.035 4.067 4.084 4.105 4.129 + 4.136 4.159 4.208 4.246 4.290 4.305 4.331 4.348 + 4.411 4.447 4.466 4.646 4.703 4.717 4.796 4.827 + 4.840 4.905 4.929 4.937 4.951 5.045 5.070 5.100 + 5.139 5.227 5.283 5.302 5.329 5.375 5.394 5.413 + 5.514 5.560 5.673 5.743 5.748 5.805 5.824 5.873 + 6.046 6.076 6.130 6.726 11.690 12.745 13.472 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.257 0.299 0.325 0.331 0.365 0.380 0.417 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.651 0.780 0.786 0.859 0.888 + 0.918 0.934 0.982 1.009 1.015 1.035 1.093 1.097 + 1.109 1.143 1.162 1.207 1.229 1.246 1.274 1.288 + 1.308 1.335 1.337 1.375 1.378 1.413 1.462 1.504 + 1.559 1.570 1.596 1.626 1.689 1.730 1.823 1.849 + 2.212 2.242 2.301 2.372 2.399 2.476 2.500 2.543 + 2.598 2.642 2.673 2.682 2.805 2.835 2.848 2.851 + 2.880 2.939 2.950 2.982 3.011 3.018 3.034 3.048 + 3.094 3.117 3.151 3.200 3.229 3.253 3.305 3.311 + 3.337 3.351 3.360 3.394 3.430 3.438 3.473 3.485 + 3.503 3.540 3.571 3.574 3.643 3.654 3.663 3.707 + 3.733 3.766 3.794 3.844 3.858 3.885 3.903 3.939 + 3.946 3.972 3.993 4.035 4.067 4.084 4.105 4.129 + 4.136 4.159 4.208 4.246 4.290 4.305 4.331 4.348 + 4.411 4.447 4.466 4.646 4.703 4.717 4.796 4.827 + 4.840 4.905 4.929 4.937 4.951 5.045 5.070 5.100 + 5.139 5.227 5.283 5.302 5.329 5.375 5.394 5.413 + 5.514 5.560 5.673 5.743 5.748 5.805 5.824 5.873 + 6.046 6.076 6.130 6.726 11.690 12.745 13.472 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328544 0.000000 + 2 C -0.113230 0.000000 + 3 N -0.422420 0.000000 + 4 H 0.101070 0.000000 + 5 H 0.094634 0.000000 + 6 H 0.106353 0.000000 + 7 H 0.108954 0.000000 + 8 H 0.112648 0.000000 + 9 H 0.170585 0.000000 + 10 H 0.169951 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0958 Y -0.5033 Z 0.4309 + Tot 1.2805 + Quadrupole Moments (Debye-Ang) + XX -24.5213 XY 2.0625 YY -19.9655 + XZ -0.1887 YZ 0.0936 ZZ -19.2031 + Octopole Moments (Debye-Ang^2) + XXX 3.2636 XXY -3.3778 XYY -0.7547 + YYY 0.0006 XXZ -0.6794 XYZ 1.0311 + YYZ 0.9840 XZZ -2.5104 YZZ -0.0777 + ZZZ 3.0097 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.3738 XXXY 26.9831 XXYY -35.5600 + XYYY 19.9851 YYYY -52.3596 XXXZ 19.5171 + XXYZ -2.6178 XYYZ 4.6349 YYYZ -3.2410 + XXZZ -37.7331 XYZZ 6.2167 YYZZ -17.6011 + XZZZ 14.9694 YZZZ -1.4890 ZZZZ -69.4687 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0017097 0.0009771 -0.0009440 -0.0016637 -0.0000302 -0.0000318 + 2 0.0025436 0.0028802 -0.0025452 -0.0029356 0.0000092 -0.0000644 + 3 -0.0025242 0.0011850 -0.0005987 0.0019780 0.0001573 -0.0000377 + 7 8 9 10 + 1 0.0001136 -0.0000841 0.0000157 -0.0000621 + 2 -0.0001073 -0.0000660 0.0001159 0.0001696 + 3 -0.0000830 -0.0000220 0.0000363 -0.0000910 + Max gradient component = 2.936E-03 + RMS gradient = 1.286E-03 + Gradient time: CPU 5.93 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1956232337 -0.3920162773 -0.1698756750 + 2 C -0.1893438341 0.1921372117 -0.4912096282 + 3 N -1.1041392102 0.3347992707 0.6392570963 + 4 H 1.5315378073 -1.0854724501 -0.9403988726 + 5 H 1.1456582374 -0.9643525436 0.7576083896 + 6 H 1.9517195153 0.3790596009 -0.0342768759 + 7 H -0.6890709892 -0.4449615444 -1.2206739675 + 8 H -0.0894067982 1.1683186107 -0.9640662931 + 9 H -1.2548813384 -0.5676291416 1.0737431132 + 10 H -0.6936997704 0.9285147957 1.3502504537 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148937252 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 140.000 140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004624 0.015161 0.071845 0.074838 0.081209 0.084290 + 0.115798 0.154674 0.159898 0.160002 0.160426 0.166514 + 0.218859 0.229522 0.284225 0.348454 0.348811 0.349076 + 0.349334 0.361186 0.380018 0.455062 0.459241 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000107 + Step Taken. Stepsize is 0.011848 + + Maximum Tolerance Cnvgd? + Gradient 0.000187 0.000300 YES + Displacement 0.007235 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.010803 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1957633367 -0.3915944131 -0.1698221395 + 2 C -0.1893348559 0.1922489846 -0.4912084473 + 3 N -1.1037907746 0.3355592154 0.6394539471 + 4 H 1.5317409665 -1.0855910217 -0.9398659596 + 5 H 1.1460127080 -0.9632560649 0.7580222567 + 6 H 1.9517519313 0.3797597063 -0.0348738342 + 7 H -0.6896342131 -0.4455032110 -1.2196706522 + 8 H -0.0892871321 1.1678745469 -0.9652684812 + 9 H -1.2578238253 -0.5673308197 1.0717471499 + 10 H -0.6914012884 0.9262306101 1.3518439009 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7717618432 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537094 + N ( 3) 2.543940 1.461220 + H ( 4) 1.089715 2.190039 3.385254 + H ( 5) 1.090948 2.163082 2.600499 1.745445 + H ( 6) 1.088447 2.197192 3.129379 1.772759 1.755446 + H ( 7) 2.158660 1.089809 2.058623 2.328629 2.747533 3.010270 + H ( 8) 2.171643 1.089306 2.072945 2.776056 3.006229 2.377520 + H ( 9) 2.755443 2.039966 1.012825 3.478053 2.456341 3.524623 + H ( 10) 2.759261 2.046373 1.013142 3.773821 2.701643 3.034448 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740151 + H ( 9) 2.363954 2.919906 + H ( 10) 2.914506 2.406230 1.621732 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.48E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0719838170 3.47E-02 + 2 -134.9320315454 1.34E-02 + 3 -135.0972355039 3.98E-03 + 4 -135.1194108092 2.86E-03 + 5 -135.1486165541 2.90E-04 + 6 -135.1489227232 5.84E-05 + 7 -135.1489375603 8.50E-06 + 8 -135.1489379061 3.08E-06 + 9 -135.1489379426 8.97E-07 + 10 -135.1489379466 1.12E-07 + 11 -135.1489379466 2.76E-08 + 12 -135.1489379465 6.29E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 25.75 s + SCF energy in the final basis set = -135.1489379465 + Total energy in the final basis set = -135.1489379465 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.257 0.299 0.325 0.331 0.365 0.380 0.417 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.651 0.779 0.786 0.859 0.888 + 0.918 0.934 0.982 1.009 1.015 1.036 1.092 1.097 + 1.109 1.143 1.162 1.207 1.229 1.246 1.274 1.288 + 1.308 1.335 1.338 1.375 1.378 1.413 1.462 1.504 + 1.559 1.570 1.596 1.626 1.689 1.730 1.823 1.849 + 2.212 2.242 2.301 2.371 2.400 2.476 2.500 2.543 + 2.598 2.642 2.673 2.682 2.805 2.835 2.848 2.851 + 2.880 2.939 2.950 2.982 3.011 3.018 3.035 3.048 + 3.094 3.117 3.151 3.200 3.229 3.253 3.305 3.310 + 3.337 3.350 3.360 3.394 3.430 3.438 3.473 3.485 + 3.503 3.540 3.571 3.574 3.644 3.654 3.663 3.707 + 3.733 3.765 3.794 3.845 3.858 3.885 3.903 3.939 + 3.946 3.972 3.993 4.035 4.067 4.084 4.105 4.129 + 4.136 4.159 4.208 4.246 4.289 4.305 4.331 4.348 + 4.410 4.447 4.466 4.646 4.703 4.717 4.796 4.827 + 4.839 4.906 4.929 4.937 4.951 5.045 5.070 5.100 + 5.139 5.227 5.283 5.302 5.329 5.375 5.394 5.413 + 5.514 5.560 5.673 5.743 5.748 5.804 5.824 5.873 + 6.046 6.076 6.130 6.726 11.691 12.744 13.473 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.257 0.299 0.325 0.331 0.365 0.380 0.417 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.651 0.779 0.786 0.859 0.888 + 0.918 0.934 0.982 1.009 1.015 1.036 1.092 1.097 + 1.109 1.143 1.162 1.207 1.229 1.246 1.274 1.288 + 1.308 1.335 1.338 1.375 1.378 1.413 1.462 1.504 + 1.559 1.570 1.596 1.626 1.689 1.730 1.823 1.849 + 2.212 2.242 2.301 2.371 2.400 2.476 2.500 2.543 + 2.598 2.642 2.673 2.682 2.805 2.835 2.848 2.851 + 2.880 2.939 2.950 2.982 3.011 3.018 3.035 3.048 + 3.094 3.117 3.151 3.200 3.229 3.253 3.305 3.310 + 3.337 3.350 3.360 3.394 3.430 3.438 3.473 3.485 + 3.503 3.540 3.571 3.574 3.644 3.654 3.663 3.707 + 3.733 3.765 3.794 3.845 3.858 3.885 3.903 3.939 + 3.946 3.972 3.993 4.035 4.067 4.084 4.105 4.129 + 4.136 4.159 4.208 4.246 4.289 4.305 4.331 4.348 + 4.410 4.447 4.466 4.646 4.703 4.717 4.796 4.827 + 4.839 4.906 4.929 4.937 4.951 5.045 5.070 5.100 + 5.139 5.227 5.283 5.302 5.329 5.375 5.394 5.413 + 5.514 5.560 5.673 5.743 5.748 5.804 5.824 5.873 + 6.046 6.076 6.130 6.726 11.691 12.744 13.473 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328663 0.000000 + 2 C -0.113132 0.000000 + 3 N -0.422450 0.000000 + 4 H 0.101065 0.000000 + 5 H 0.094689 0.000000 + 6 H 0.106385 0.000000 + 7 H 0.108924 0.000000 + 8 H 0.112607 0.000000 + 9 H 0.170655 0.000000 + 10 H 0.169920 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0935 Y -0.5091 Z 0.4298 + Tot 1.2805 + Quadrupole Moments (Debye-Ang) + XX -24.5097 XY 2.0755 YY -19.9764 + XZ -0.1862 YZ 0.0914 ZZ -19.2040 + Octopole Moments (Debye-Ang^2) + XXX 3.2251 XXY -3.4054 XYY -0.7432 + YYY -0.0347 XXZ -0.6793 XYZ 1.0401 + YYZ 0.9709 XZZ -2.5074 YZZ -0.0802 + ZZZ 3.0099 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.3194 XXXY 27.0052 XXYY -35.5696 + XYYY 19.9949 YYYY -52.3652 XXXZ 19.4988 + XXYZ -2.6355 XYYZ 4.6459 YYYZ -3.2557 + XXZZ -37.7396 XYZZ 6.2211 YYZZ -17.6102 + XZZZ 14.9756 YZZZ -1.4878 ZZZZ -69.4685 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0016998 0.0009751 -0.0009458 -0.0016505 -0.0000295 -0.0000178 + 2 0.0025373 0.0029215 -0.0025676 -0.0029485 0.0000267 -0.0000446 + 3 -0.0025011 0.0011959 -0.0005735 0.0019815 0.0001260 -0.0000337 + 7 8 9 10 + 1 0.0000790 -0.0000475 -0.0000214 -0.0000412 + 2 -0.0001045 -0.0000731 0.0001120 0.0001408 + 3 -0.0000413 -0.0000704 0.0000115 -0.0000948 + Max gradient component = 2.948E-03 + RMS gradient = 1.288E-03 + Gradient time: CPU 5.98 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1957633367 -0.3915944131 -0.1698221395 + 2 C -0.1893348559 0.1922489846 -0.4912084473 + 3 N -1.1037907746 0.3355592154 0.6394539471 + 4 H 1.5317409665 -1.0855910217 -0.9398659596 + 5 H 1.1460127080 -0.9632560649 0.7580222567 + 6 H 1.9517519313 0.3797597063 -0.0348738342 + 7 H -0.6896342131 -0.4455032110 -1.2196706522 + 8 H -0.0892871321 1.1678745469 -0.9652684812 + 9 H -1.2578238253 -0.5673308197 1.0717471499 + 10 H -0.6914012884 0.9262306101 1.3518439009 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148937946 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 140.000 140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004747 0.015075 0.071497 0.073494 0.080829 0.082454 + 0.115794 0.143269 0.159744 0.160008 0.160220 0.160849 + 0.197217 0.220414 0.284213 0.348089 0.348729 0.348911 + 0.349136 0.353054 0.369448 0.455146 0.457802 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003535 + + Maximum Tolerance Cnvgd? + Gradient 0.000103 0.000300 YES + Displacement 0.002234 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537094 + N ( 3) 2.543940 1.461220 + H ( 4) 1.089715 2.190039 3.385254 + H ( 5) 1.090948 2.163082 2.600499 1.745445 + H ( 6) 1.088447 2.197192 3.129379 1.772759 1.755446 + H ( 7) 2.158660 1.089809 2.058623 2.328629 2.747533 3.010270 + H ( 8) 2.171643 1.089306 2.072945 2.776056 3.006229 2.377520 + H ( 9) 2.755443 2.039966 1.012825 3.478053 2.456341 3.524623 + H ( 10) 2.759261 2.046373 1.013142 3.773821 2.701643 3.034448 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740151 + H ( 9) 2.363954 2.919906 + H ( 10) 2.914506 2.406230 1.621732 + + Final energy is -135.148937946460 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1957633367 -0.3915944131 -0.1698221395 + 2 C -0.1893348559 0.1922489846 -0.4912084473 + 3 N -1.1037907746 0.3355592154 0.6394539471 + 4 H 1.5317409665 -1.0855910217 -0.9398659596 + 5 H 1.1460127080 -0.9632560649 0.7580222567 + 6 H 1.9517519313 0.3797597063 -0.0348738342 + 7 H -0.6896342131 -0.4455032110 -1.2196706522 + 8 H -0.0892871321 1.1678745469 -0.9652684812 + 9 H -1.2578238253 -0.5673308197 1.0717471499 + 10 H -0.6914012884 0.9262306101 1.3518439009 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089306 +H 1 1.089809 2 105.985305 +N 1 1.461220 2 107.841357 3 113.964896 0 +H 4 1.012825 1 109.755654 2 -176.913010 0 +H 4 1.013142 1 110.275156 2 66.243611 0 +C 1 1.537094 2 110.391083 3 -118.293740 0 +H 7 1.088447 1 112.495997 2 -26.075226 0 +H 7 1.089715 1 111.837817 2 96.927558 0 +H 7 1.090948 1 109.619314 2 -145.386827 0 +$end + +PES scan, value: 140.0000 energy: -135.1489379465 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537094 + N ( 3) 2.543940 1.461220 + H ( 4) 1.089715 2.190039 3.385254 + H ( 5) 1.090948 2.163082 2.600499 1.745445 + H ( 6) 1.088447 2.197192 3.129379 1.772759 1.755446 + H ( 7) 2.158660 1.089809 2.058623 2.328629 2.747533 3.010270 + H ( 8) 2.171643 1.089306 2.072945 2.776056 3.006229 2.377520 + H ( 9) 2.755443 2.039966 1.012825 3.478053 2.456341 3.524623 + H ( 10) 2.759261 2.046373 1.013142 3.773821 2.701643 3.034448 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740151 + H ( 9) 2.363954 2.919906 + H ( 10) 2.914506 2.406230 1.621732 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0719838232 3.47E-02 + 2 -134.9320315516 1.34E-02 + 3 -135.0972355101 3.98E-03 + 4 -135.1194108154 2.86E-03 + 5 -135.1486165603 2.90E-04 + 6 -135.1489227294 5.84E-05 + 7 -135.1489375665 8.50E-06 + 8 -135.1489379123 3.08E-06 + 9 -135.1489379488 8.97E-07 + 10 -135.1489379528 1.12E-07 + 11 -135.1489379529 2.76E-08 + 12 -135.1489379527 6.29E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.98 s wall 24.60 s + SCF energy in the final basis set = -135.1489379527 + Total energy in the final basis set = -135.1489379527 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.257 0.299 0.325 0.331 0.365 0.380 0.417 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.651 0.779 0.786 0.859 0.888 + 0.918 0.934 0.982 1.009 1.015 1.036 1.092 1.097 + 1.109 1.143 1.162 1.207 1.229 1.246 1.274 1.288 + 1.308 1.335 1.338 1.375 1.378 1.413 1.462 1.504 + 1.559 1.570 1.596 1.626 1.689 1.730 1.823 1.849 + 2.212 2.242 2.301 2.371 2.400 2.476 2.500 2.543 + 2.598 2.642 2.673 2.682 2.805 2.835 2.848 2.851 + 2.880 2.939 2.950 2.982 3.011 3.018 3.035 3.048 + 3.094 3.117 3.151 3.200 3.229 3.253 3.305 3.310 + 3.337 3.350 3.360 3.394 3.430 3.438 3.473 3.485 + 3.503 3.540 3.571 3.574 3.644 3.654 3.663 3.707 + 3.733 3.765 3.794 3.845 3.858 3.885 3.903 3.939 + 3.946 3.972 3.993 4.035 4.067 4.084 4.105 4.129 + 4.136 4.159 4.208 4.246 4.289 4.305 4.331 4.348 + 4.410 4.447 4.466 4.646 4.703 4.717 4.796 4.827 + 4.839 4.906 4.929 4.937 4.951 5.045 5.070 5.100 + 5.139 5.227 5.283 5.302 5.329 5.375 5.394 5.413 + 5.514 5.560 5.673 5.743 5.748 5.804 5.824 5.873 + 6.046 6.076 6.130 6.726 11.691 12.744 13.473 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.257 0.299 0.325 0.331 0.365 0.380 0.417 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.651 0.779 0.786 0.859 0.888 + 0.918 0.934 0.982 1.009 1.015 1.036 1.092 1.097 + 1.109 1.143 1.162 1.207 1.229 1.246 1.274 1.288 + 1.308 1.335 1.338 1.375 1.378 1.413 1.462 1.504 + 1.559 1.570 1.596 1.626 1.689 1.730 1.823 1.849 + 2.212 2.242 2.301 2.371 2.400 2.476 2.500 2.543 + 2.598 2.642 2.673 2.682 2.805 2.835 2.848 2.851 + 2.880 2.939 2.950 2.982 3.011 3.018 3.035 3.048 + 3.094 3.117 3.151 3.200 3.229 3.253 3.305 3.310 + 3.337 3.350 3.360 3.394 3.430 3.438 3.473 3.485 + 3.503 3.540 3.571 3.574 3.644 3.654 3.663 3.707 + 3.733 3.765 3.794 3.845 3.858 3.885 3.903 3.939 + 3.946 3.972 3.993 4.035 4.067 4.084 4.105 4.129 + 4.136 4.159 4.208 4.246 4.289 4.305 4.331 4.348 + 4.410 4.447 4.466 4.646 4.703 4.717 4.796 4.827 + 4.839 4.906 4.929 4.937 4.951 5.045 5.070 5.100 + 5.139 5.227 5.283 5.302 5.329 5.375 5.394 5.413 + 5.514 5.560 5.673 5.743 5.748 5.804 5.824 5.873 + 6.046 6.076 6.130 6.726 11.691 12.744 13.473 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328663 0.000000 + 2 C -0.113132 0.000000 + 3 N -0.422450 0.000000 + 4 H 0.101065 0.000000 + 5 H 0.094689 0.000000 + 6 H 0.106385 0.000000 + 7 H 0.108924 0.000000 + 8 H 0.112607 0.000000 + 9 H 0.170655 0.000000 + 10 H 0.169920 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0935 Y -0.5091 Z 0.4298 + Tot 1.2805 + Quadrupole Moments (Debye-Ang) + XX -24.5097 XY 2.0755 YY -19.9764 + XZ -0.1862 YZ 0.0914 ZZ -19.2040 + Octopole Moments (Debye-Ang^2) + XXX 3.2251 XXY -3.4054 XYY -0.7432 + YYY -0.0347 XXZ -0.6793 XYZ 1.0401 + YYZ 0.9709 XZZ -2.5074 YZZ -0.0802 + ZZZ 3.0099 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.3194 XXXY 27.0052 XXYY -35.5696 + XYYY 19.9949 YYYY -52.3652 XXXZ 19.4988 + XXYZ -2.6355 XYYZ 4.6459 YYYZ -3.2557 + XXZZ -37.7396 XYZZ 6.2211 YYZZ -17.6102 + XZZZ 14.9756 YZZZ -1.4878 ZZZZ -69.4685 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0016998 0.0009751 -0.0009458 -0.0016505 -0.0000295 -0.0000178 + 2 0.0025373 0.0029215 -0.0025676 -0.0029485 0.0000267 -0.0000446 + 3 -0.0025011 0.0011959 -0.0005735 0.0019815 0.0001260 -0.0000337 + 7 8 9 10 + 1 0.0000790 -0.0000475 -0.0000214 -0.0000412 + 2 -0.0001045 -0.0000731 0.0001120 0.0001408 + 3 -0.0000413 -0.0000704 0.0000115 -0.0000948 + Max gradient component = 2.948E-03 + RMS gradient = 1.288E-03 + Gradient time: CPU 6.05 s wall 6.27 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1957633367 -0.3915944131 -0.1698221395 + 2 C -0.1893348559 0.1922489846 -0.4912084473 + 3 N -1.1037907746 0.3355592154 0.6394539471 + 4 H 1.5317409665 -1.0855910217 -0.9398659596 + 5 H 1.1460127080 -0.9632560649 0.7580222567 + 6 H 1.9517519313 0.3797597063 -0.0348738342 + 7 H -0.6896342131 -0.4455032110 -1.2196706522 + 8 H -0.0892871321 1.1678745469 -0.9652684812 + 9 H -1.2578238253 -0.5673308197 1.0717471499 + 10 H -0.6914012884 0.9262306101 1.3518439009 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148937953 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 140.000 150.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053804 0.071872 0.074943 0.081085 + 0.083044 0.115293 0.136555 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220136 0.287779 0.347033 0.348347 + 0.348455 0.348930 0.349927 0.368120 0.454504 0.455028 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01446194 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01556761 + Step Taken. Stepsize is 0.171958 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171953 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.296205 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1842907967 -0.4198634602 -0.1594895894 + 2 C -0.2015026479 0.1553856305 -0.4931442381 + 3 N -1.1005785928 0.3584065776 0.6408043000 + 4 H 1.5802020903 -1.0174741526 -0.9802359518 + 5 H 1.1611493308 -1.0134576580 0.7554661139 + 6 H 1.9049975343 0.3817614467 -0.0084024893 + 7 H -0.6843792864 -0.4660293850 -1.2470122743 + 8 H -0.0975017681 1.1435761563 -0.9395685164 + 9 H -1.2803559019 -0.5272890134 1.0980405872 + 10 H -0.6623247018 0.9533813910 1.3338997986 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7592466348 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537095 + N ( 3) 2.542991 1.461299 + H ( 4) 1.089729 2.187997 3.421608 + H ( 5) 1.090887 2.186788 2.647748 1.785576 + H ( 6) 1.088507 2.173376 3.074980 1.734305 1.755973 + H ( 7) 2.162583 1.089791 2.101611 2.345973 2.777692 2.992954 + H ( 8) 2.166993 1.089326 2.029836 2.736144 3.018301 2.336115 + H ( 9) 2.769008 2.040058 1.012838 3.569637 2.512900 3.492430 + H ( 10) 2.743356 2.046276 1.013135 3.777357 2.743738 2.952908 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740625 + H ( 9) 2.420375 2.888388 + H ( 10) 2.945559 2.350289 1.621720 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 7.88E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0720803688 3.47E-02 + 2 -134.9314727743 1.34E-02 + 3 -135.0968267067 3.99E-03 + 4 -135.1191713755 2.86E-03 + 5 -135.1484654965 2.91E-04 + 6 -135.1487735323 5.86E-05 + 7 -135.1487884205 8.49E-06 + 8 -135.1487887646 3.05E-06 + 9 -135.1487888002 9.01E-07 + 10 -135.1487888043 1.10E-07 + 11 -135.1487888043 2.62E-08 + 12 -135.1487888041 5.29E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 25.24 s + SCF energy in the final basis set = -135.1487888041 + Total energy in the final basis set = -135.1487888041 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.569 -0.505 + -0.478 -0.472 -0.424 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.141 0.160 0.187 0.224 + 0.258 0.295 0.329 0.335 0.365 0.379 0.414 0.450 + 0.467 0.483 0.508 0.513 0.522 0.532 0.536 0.586 + 0.599 0.607 0.620 0.651 0.778 0.792 0.856 0.893 + 0.903 0.922 0.981 1.005 1.019 1.041 1.095 1.099 + 1.104 1.142 1.169 1.219 1.231 1.243 1.269 1.281 + 1.319 1.333 1.337 1.369 1.384 1.417 1.453 1.511 + 1.555 1.566 1.595 1.627 1.688 1.735 1.815 1.860 + 2.210 2.246 2.302 2.376 2.396 2.475 2.495 2.540 + 2.594 2.647 2.672 2.679 2.801 2.836 2.847 2.851 + 2.881 2.939 2.948 2.978 3.008 3.018 3.037 3.050 + 3.088 3.121 3.159 3.190 3.239 3.254 3.297 3.317 + 3.325 3.346 3.356 3.401 3.432 3.435 3.462 3.490 + 3.504 3.544 3.565 3.587 3.639 3.655 3.668 3.695 + 3.731 3.761 3.806 3.847 3.874 3.886 3.896 3.929 + 3.937 3.981 4.010 4.033 4.046 4.077 4.109 4.133 + 4.140 4.155 4.202 4.245 4.282 4.296 4.330 4.351 + 4.412 4.438 4.463 4.647 4.711 4.731 4.775 4.835 + 4.850 4.907 4.926 4.944 4.946 5.036 5.081 5.107 + 5.140 5.195 5.267 5.299 5.350 5.372 5.396 5.424 + 5.519 5.556 5.670 5.725 5.765 5.791 5.830 5.876 + 6.039 6.077 6.137 6.725 11.736 12.697 13.488 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.569 -0.505 + -0.478 -0.472 -0.424 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.141 0.160 0.187 0.224 + 0.258 0.295 0.329 0.335 0.365 0.379 0.414 0.450 + 0.467 0.483 0.508 0.513 0.522 0.532 0.536 0.586 + 0.599 0.607 0.620 0.651 0.778 0.792 0.856 0.893 + 0.903 0.922 0.981 1.005 1.019 1.041 1.095 1.099 + 1.104 1.142 1.169 1.219 1.231 1.243 1.269 1.281 + 1.319 1.333 1.337 1.369 1.384 1.417 1.453 1.511 + 1.555 1.566 1.595 1.627 1.688 1.735 1.815 1.860 + 2.210 2.246 2.302 2.376 2.396 2.475 2.495 2.540 + 2.594 2.647 2.672 2.679 2.801 2.836 2.847 2.851 + 2.881 2.939 2.948 2.978 3.008 3.018 3.037 3.050 + 3.088 3.121 3.159 3.190 3.239 3.254 3.297 3.317 + 3.325 3.346 3.356 3.401 3.432 3.435 3.462 3.490 + 3.504 3.544 3.565 3.587 3.639 3.655 3.668 3.695 + 3.731 3.761 3.806 3.847 3.874 3.886 3.896 3.929 + 3.937 3.981 4.010 4.033 4.046 4.077 4.109 4.133 + 4.140 4.155 4.202 4.245 4.282 4.296 4.330 4.351 + 4.412 4.438 4.463 4.647 4.711 4.731 4.775 4.835 + 4.850 4.907 4.926 4.944 4.946 5.036 5.081 5.107 + 5.140 5.195 5.267 5.299 5.350 5.372 5.396 5.424 + 5.519 5.556 5.670 5.725 5.765 5.791 5.830 5.876 + 6.039 6.077 6.137 6.725 11.736 12.697 13.488 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325598 0.000000 + 2 C -0.117605 0.000000 + 3 N -0.422911 0.000000 + 4 H 0.098280 0.000000 + 5 H 0.097983 0.000000 + 6 H 0.104469 0.000000 + 7 H 0.111144 0.000000 + 8 H 0.112744 0.000000 + 9 H 0.169529 0.000000 + 10 H 0.171965 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0941 Y -0.4966 Z 0.4242 + Tot 1.2742 + Quadrupole Moments (Debye-Ang) + XX -24.4281 XY 2.1145 YY -20.1637 + XZ -0.2455 YZ 0.1084 ZZ -19.0844 + Octopole Moments (Debye-Ang^2) + XXX 3.2845 XXY -3.4425 XYY -0.6308 + YYY 0.7899 XXZ -0.8237 XYZ 1.0486 + YYZ 1.1097 XZZ -2.2722 YZZ -0.0551 + ZZZ 2.7311 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.1277 XXXY 27.7968 XXYY -35.9632 + XYYY 21.2087 YYYY -53.4158 XXXZ 18.5968 + XXYZ -2.9902 XYYZ 4.8801 YYYZ -4.0910 + XXZZ -37.1515 XYZZ 6.4697 YYZZ -17.8704 + XZZZ 14.5786 YZZZ -2.0161 ZZZZ -69.5602 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0019365 -0.0026449 0.0018905 0.0012096 0.0010404 -0.0003324 + 2 -0.0051637 -0.0058110 0.0051135 0.0023926 0.0020410 -0.0009842 + 3 0.0026886 -0.0018655 0.0004489 -0.0012070 0.0031083 -0.0035719 + 7 8 9 10 + 1 0.0038020 -0.0030131 0.0005052 -0.0005210 + 2 0.0006104 0.0014981 0.0001396 0.0001637 + 3 -0.0039353 0.0044784 -0.0009477 0.0008032 + Max gradient component = 5.811E-03 + RMS gradient = 2.665E-03 + Gradient time: CPU 5.94 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1842907967 -0.4198634602 -0.1594895894 + 2 C -0.2015026479 0.1553856305 -0.4931442381 + 3 N -1.1005785928 0.3584065776 0.6408043000 + 4 H 1.5802020903 -1.0174741526 -0.9802359518 + 5 H 1.1611493308 -1.0134576580 0.7554661139 + 6 H 1.9049975343 0.3817614467 -0.0084024893 + 7 H -0.6843792864 -0.4660293850 -1.2470122743 + 8 H -0.0975017681 1.1435761563 -0.9395685164 + 9 H -1.2803559019 -0.5272890134 1.0980405872 + 10 H -0.6623247018 0.9533813910 1.3338997986 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148788804 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 149.852 150.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.954761 0.045006 0.063750 0.071871 0.075383 0.081090 + 0.083058 0.115293 0.149697 0.159999 0.165353 0.220392 + 0.288031 0.347497 0.348446 0.348472 0.349085 0.351117 + 0.368120 0.454562 0.455179 1.050726 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00005704 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079705 + Step Taken. Stepsize is 0.090320 + + Maximum Tolerance Cnvgd? + Gradient 0.008479 0.000300 NO + Displacement 0.066320 0.001200 NO + Energy change 0.000149 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.078881 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1849156022 -0.4146690639 -0.1606532874 + 2 C -0.2011839031 0.1569517057 -0.4943069895 + 3 N -1.0997175442 0.3550194833 0.6411593017 + 4 H 1.5859088740 -1.0083003706 -0.9817251609 + 5 H 1.1520974734 -1.0198935096 0.7443652389 + 6 H 1.9050770640 0.3858825086 0.0094373824 + 7 H -0.7006515478 -0.4673503181 -1.2337602107 + 8 H -0.0861894388 1.1373823161 -0.9568992763 + 9 H -1.2792876861 -0.5286015373 1.1036373505 + 10 H -0.6569720404 0.9519763187 1.3291033917 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7822468053 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.536017 + N ( 3) 2.540644 1.461464 + H ( 4) 1.089657 2.188399 3.421255 + H ( 5) 1.089235 2.179597 2.640399 1.779808 + H ( 6) 1.090159 2.177729 3.070638 1.740120 1.755934 + H ( 7) 2.170184 1.089042 2.085874 2.363156 2.766037 3.010543 + H ( 8) 2.158374 1.090165 2.047711 2.720383 3.013552 2.337456 + H ( 9) 2.771950 2.045903 1.013369 3.576059 2.506407 3.489088 + H ( 10) 2.734894 2.040743 1.012743 3.770030 2.739146 2.937018 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740512 + H ( 9) 2.408734 2.905993 + H ( 10) 2.929960 2.363467 1.621796 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 7.92E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0726979974 3.47E-02 + 2 -134.9321051012 1.34E-02 + 3 -135.0974168407 3.99E-03 + 4 -135.1197559792 2.86E-03 + 5 -135.1490554267 2.90E-04 + 6 -135.1493627021 5.86E-05 + 7 -135.1493776147 8.48E-06 + 8 -135.1493779581 3.04E-06 + 9 -135.1493779935 9.02E-07 + 10 -135.1493779975 1.10E-07 + 11 -135.1493779976 2.61E-08 + 12 -135.1493779974 5.27E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.18 s wall 25.35 s + SCF energy in the final basis set = -135.1493779974 + Total energy in the final basis set = -135.1493779974 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.473 -0.423 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.160 0.186 0.224 + 0.258 0.295 0.326 0.336 0.365 0.377 0.415 0.451 + 0.467 0.484 0.508 0.513 0.522 0.533 0.536 0.587 + 0.600 0.608 0.620 0.651 0.775 0.790 0.852 0.895 + 0.903 0.922 0.983 1.006 1.019 1.040 1.094 1.098 + 1.106 1.144 1.172 1.219 1.232 1.247 1.266 1.279 + 1.315 1.332 1.337 1.371 1.384 1.416 1.455 1.508 + 1.559 1.566 1.596 1.627 1.688 1.736 1.818 1.860 + 2.212 2.246 2.306 2.371 2.396 2.473 2.495 2.541 + 2.595 2.647 2.673 2.681 2.801 2.839 2.845 2.852 + 2.879 2.937 2.947 2.980 3.009 3.019 3.033 3.050 + 3.091 3.121 3.157 3.193 3.236 3.256 3.296 3.320 + 3.325 3.346 3.356 3.400 3.430 3.435 3.462 3.490 + 3.503 3.546 3.563 3.590 3.643 3.656 3.670 3.700 + 3.732 3.760 3.806 3.844 3.870 3.887 3.899 3.929 + 3.941 3.980 4.010 4.037 4.051 4.076 4.109 4.132 + 4.137 4.155 4.205 4.245 4.284 4.296 4.329 4.350 + 4.411 4.442 4.466 4.649 4.710 4.733 4.779 4.830 + 4.850 4.908 4.926 4.937 4.944 5.037 5.084 5.109 + 5.138 5.199 5.269 5.301 5.346 5.372 5.388 5.427 + 5.516 5.555 5.671 5.735 5.761 5.797 5.824 5.876 + 6.041 6.076 6.134 6.726 11.762 12.703 13.474 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.473 -0.423 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.160 0.186 0.224 + 0.258 0.295 0.326 0.336 0.365 0.377 0.415 0.451 + 0.467 0.484 0.508 0.513 0.522 0.533 0.536 0.587 + 0.600 0.608 0.620 0.651 0.775 0.790 0.852 0.895 + 0.903 0.922 0.983 1.006 1.019 1.040 1.094 1.098 + 1.106 1.144 1.172 1.219 1.232 1.247 1.266 1.279 + 1.315 1.332 1.337 1.371 1.384 1.416 1.455 1.508 + 1.559 1.566 1.596 1.627 1.688 1.736 1.818 1.860 + 2.212 2.246 2.306 2.371 2.396 2.473 2.495 2.541 + 2.595 2.647 2.673 2.681 2.801 2.839 2.845 2.852 + 2.879 2.937 2.947 2.980 3.009 3.019 3.033 3.050 + 3.091 3.121 3.157 3.193 3.236 3.256 3.296 3.320 + 3.325 3.346 3.356 3.400 3.430 3.435 3.462 3.490 + 3.503 3.546 3.563 3.590 3.643 3.656 3.670 3.700 + 3.732 3.760 3.806 3.844 3.870 3.887 3.899 3.929 + 3.941 3.980 4.010 4.037 4.051 4.076 4.109 4.132 + 4.137 4.155 4.205 4.245 4.284 4.296 4.329 4.350 + 4.411 4.442 4.466 4.649 4.710 4.733 4.779 4.830 + 4.850 4.908 4.926 4.937 4.944 5.037 5.084 5.109 + 5.138 5.199 5.269 5.301 5.346 5.372 5.388 5.427 + 5.516 5.555 5.671 5.735 5.761 5.797 5.824 5.876 + 6.041 6.076 6.134 6.726 11.762 12.703 13.474 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325768 0.000000 + 2 C -0.116618 0.000000 + 3 N -0.422858 0.000000 + 4 H 0.098681 0.000000 + 5 H 0.097852 0.000000 + 6 H 0.104193 0.000000 + 7 H 0.110856 0.000000 + 8 H 0.112262 0.000000 + 9 H 0.170619 0.000000 + 10 H 0.170782 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0948 Y -0.5013 Z 0.4208 + Tot 1.2755 + Quadrupole Moments (Debye-Ang) + XX -24.4019 XY 2.1470 YY -20.1649 + XZ -0.2395 YZ 0.0758 ZZ -19.1110 + Octopole Moments (Debye-Ang^2) + XXX 3.2373 XXY -3.4729 XYY -0.6122 + YYY 0.6861 XXZ -0.8212 XYZ 1.0849 + YYZ 1.1041 XZZ -2.2944 YZZ -0.0646 + ZZZ 2.7423 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.0098 XXXY 27.5572 XXYY -35.8960 + XYYY 20.9691 YYYY -53.1507 XXXZ 18.6506 + XXYZ -2.9260 XYYZ 4.8738 YYYZ -4.0320 + XXZZ -37.1446 XYZZ 6.4803 YYZZ -17.8463 + XZZZ 14.5316 YZZZ -2.0791 ZZZZ -69.7004 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0018209 -0.0017108 0.0004860 0.0009303 0.0005962 0.0006722 + 2 -0.0042156 -0.0039546 0.0017328 0.0017524 0.0024994 -0.0002585 + 3 0.0024835 -0.0012729 0.0002183 -0.0007365 0.0018957 -0.0027760 + 7 8 9 10 + 1 0.0016908 -0.0007105 -0.0002134 0.0000800 + 2 0.0012724 0.0012102 0.0000322 -0.0000707 + 3 -0.0023742 0.0026557 0.0001450 -0.0002386 + Max gradient component = 4.216E-03 + RMS gradient = 1.760E-03 + Gradient time: CPU 5.93 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1849156022 -0.4146690639 -0.1606532874 + 2 C -0.2011839031 0.1569517057 -0.4943069895 + 3 N -1.0997175442 0.3550194833 0.6411593017 + 4 H 1.5859088740 -1.0083003706 -0.9817251609 + 5 H 1.1520974734 -1.0198935096 0.7443652389 + 6 H 1.9050770640 0.3858825086 0.0094373824 + 7 H -0.7006515478 -0.4673503181 -1.2337602107 + 8 H -0.0861894388 1.1373823161 -0.9568992763 + 9 H -1.2792876861 -0.5286015373 1.1036373505 + 10 H -0.6569720404 0.9519763187 1.3291033917 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149377997 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 150.000 150.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.941722 0.022557 0.045012 0.071872 0.074561 0.081077 + 0.083047 0.115293 0.145972 0.159953 0.160000 0.205068 + 0.222069 0.287415 0.347839 0.348447 0.348576 0.349223 + 0.358400 0.368751 0.454696 0.457667 1.069987 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000001 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00104405 + Step Taken. Stepsize is 0.209205 + + Maximum Tolerance Cnvgd? + Gradient 0.003726 0.000300 NO + Displacement 0.153571 0.001200 NO + Energy change -0.000589 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.170556 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1869822318 -0.4040353305 -0.1645023744 + 2 C -0.1981041925 0.1650836850 -0.4953502267 + 3 N -1.0951472427 0.3555806345 0.6420563409 + 4 H 1.5910479131 -0.9938090365 -0.9869545818 + 5 H 1.1318450703 -1.0464079962 0.7125038008 + 6 H 1.9038249379 0.3887944950 0.0547240000 + 7 H -0.7165142536 -0.4789877967 -1.2035662112 + 8 H -0.0814330865 1.1283967343 -0.9932281114 + 9 H -1.2558247788 -0.5298975909 1.1074732917 + 10 H -0.6626797460 0.9636797347 1.3272018127 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8418423927 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.533565 + N ( 3) 2.536862 1.461051 + H ( 4) 1.089738 2.187641 3.419090 + H ( 5) 1.088496 2.166885 2.632495 1.761191 + H ( 6) 1.091102 2.184201 3.056124 1.759124 1.757394 + H ( 7) 2.169924 1.088645 2.060629 2.374196 2.722080 3.033565 + H ( 8) 2.154997 1.090627 2.073407 2.702034 3.018500 2.363570 + H ( 9) 2.757004 2.042257 1.013164 3.564621 2.474621 3.454803 + H ( 10) 2.741729 2.043351 1.013034 3.777085 2.763806 2.921753 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741050 + H ( 9) 2.373679 2.922684 + H ( 10) 2.913584 2.397785 1.621997 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 8.03E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0757193328 3.48E-02 + 2 -134.9328333044 1.34E-02 + 3 -135.0980282693 3.99E-03 + 4 -135.1203814099 2.87E-03 + 5 -135.1497087817 2.90E-04 + 6 -135.1500153765 5.87E-05 + 7 -135.1500303160 8.45E-06 + 8 -135.1500306578 3.02E-06 + 9 -135.1500306929 9.01E-07 + 10 -135.1500306970 1.10E-07 + 11 -135.1500306970 2.62E-08 + 12 -135.1500306967 5.50E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.24 s wall 26.33 s + SCF energy in the final basis set = -135.1500306967 + Total energy in the final basis set = -135.1500306967 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.474 -0.421 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.184 0.224 + 0.258 0.295 0.320 0.338 0.365 0.376 0.417 0.451 + 0.467 0.485 0.508 0.514 0.523 0.532 0.540 0.587 + 0.600 0.611 0.619 0.655 0.771 0.786 0.845 0.893 + 0.903 0.922 0.985 1.008 1.016 1.039 1.094 1.097 + 1.111 1.147 1.176 1.220 1.237 1.248 1.258 1.277 + 1.309 1.331 1.340 1.374 1.388 1.417 1.460 1.501 + 1.563 1.569 1.598 1.626 1.688 1.739 1.825 1.859 + 2.216 2.246 2.313 2.364 2.398 2.463 2.496 2.544 + 2.600 2.647 2.673 2.684 2.800 2.836 2.849 2.855 + 2.875 2.930 2.949 2.980 3.010 3.018 3.027 3.057 + 3.094 3.123 3.153 3.198 3.229 3.260 3.289 3.315 + 3.334 3.349 3.358 3.398 3.427 3.437 3.467 3.492 + 3.501 3.543 3.561 3.592 3.648 3.657 3.675 3.714 + 3.731 3.767 3.802 3.836 3.860 3.888 3.902 3.931 + 3.947 3.975 4.006 4.042 4.064 4.076 4.107 4.124 + 4.137 4.163 4.209 4.245 4.284 4.302 4.328 4.349 + 4.404 4.448 4.471 4.658 4.707 4.732 4.783 4.823 + 4.850 4.907 4.921 4.924 4.952 5.041 5.089 5.121 + 5.132 5.213 5.277 5.301 5.331 5.369 5.387 5.427 + 5.512 5.553 5.674 5.748 5.756 5.803 5.819 5.877 + 6.045 6.078 6.131 6.727 11.823 12.730 13.439 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.474 -0.421 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.184 0.224 + 0.258 0.295 0.320 0.338 0.365 0.376 0.417 0.451 + 0.467 0.485 0.508 0.514 0.523 0.532 0.540 0.587 + 0.600 0.611 0.619 0.655 0.771 0.786 0.845 0.893 + 0.903 0.922 0.985 1.008 1.016 1.039 1.094 1.097 + 1.111 1.147 1.176 1.220 1.237 1.248 1.258 1.277 + 1.309 1.331 1.340 1.374 1.388 1.417 1.460 1.501 + 1.563 1.569 1.598 1.626 1.688 1.739 1.825 1.859 + 2.216 2.246 2.313 2.364 2.398 2.463 2.496 2.544 + 2.600 2.647 2.673 2.684 2.800 2.836 2.849 2.855 + 2.875 2.930 2.949 2.980 3.010 3.018 3.027 3.057 + 3.094 3.123 3.153 3.198 3.229 3.260 3.289 3.315 + 3.334 3.349 3.358 3.398 3.427 3.437 3.467 3.492 + 3.501 3.543 3.561 3.592 3.648 3.657 3.675 3.714 + 3.731 3.767 3.802 3.836 3.860 3.888 3.902 3.931 + 3.947 3.975 4.006 4.042 4.064 4.076 4.107 4.124 + 4.137 4.163 4.209 4.245 4.284 4.302 4.328 4.349 + 4.404 4.448 4.471 4.658 4.707 4.732 4.783 4.823 + 4.850 4.907 4.921 4.924 4.952 5.041 5.089 5.121 + 5.132 5.213 5.277 5.301 5.331 5.369 5.387 5.427 + 5.512 5.553 5.674 5.748 5.756 5.803 5.819 5.877 + 6.045 6.078 6.131 6.727 11.823 12.730 13.439 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325293 0.000000 + 2 C -0.115892 0.000000 + 3 N -0.422439 0.000000 + 4 H 0.099193 0.000000 + 5 H 0.096153 0.000000 + 6 H 0.104881 0.000000 + 7 H 0.110050 0.000000 + 8 H 0.112203 0.000000 + 9 H 0.171467 0.000000 + 10 H 0.169678 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0981 Y -0.4988 Z 0.4213 + Tot 1.2775 + Quadrupole Moments (Debye-Ang) + XX -24.4408 XY 2.1204 YY -20.0754 + XZ -0.2163 YZ 0.0706 ZZ -19.1715 + Octopole Moments (Debye-Ang^2) + XXX 3.1775 XXY -3.4710 XYY -0.6462 + YYY 0.3603 XXZ -0.7929 XYZ 1.1006 + YYZ 1.1385 XZZ -2.3702 YZZ -0.0449 + ZZZ 2.7882 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.7385 XXXY 27.2265 XXYY -35.6964 + XYYY 20.5994 YYYY -52.9192 XXXZ 18.9962 + XXYZ -2.7110 XYYZ 4.8277 YYYZ -3.9462 + XXZZ -37.2020 XYZZ 6.4381 YYZZ -17.7422 + XZZZ 14.4061 YZZZ -2.1659 ZZZZ -69.9210 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0006533 -0.0000720 -0.0009753 -0.0002285 0.0002196 0.0009973 + 2 -0.0007983 0.0000020 -0.0026557 -0.0008915 0.0018948 0.0005531 + 3 0.0005158 0.0001258 -0.0005354 0.0005927 0.0000056 -0.0008857 + 7 8 9 10 + 1 -0.0006445 0.0013461 -0.0001966 0.0002072 + 2 0.0013924 0.0002989 0.0001089 0.0000954 + 3 0.0000815 0.0001803 0.0003016 -0.0003822 + Max gradient component = 2.656E-03 + RMS gradient = 8.406E-04 + Gradient time: CPU 6.06 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1869822318 -0.4040353305 -0.1645023744 + 2 C -0.1981041925 0.1650836850 -0.4953502267 + 3 N -1.0951472427 0.3555806345 0.6420563409 + 4 H 1.5910479131 -0.9938090365 -0.9869545818 + 5 H 1.1318450703 -1.0464079962 0.7125038008 + 6 H 1.9038249379 0.3887944950 0.0547240000 + 7 H -0.7165142536 -0.4789877967 -1.2035662112 + 8 H -0.0814330865 1.1283967343 -0.9932281114 + 9 H -1.2558247788 -0.5298975909 1.1074732917 + 10 H -0.6626797460 0.9636797347 1.3272018127 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150030697 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 150.000 150.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.919438 0.015547 0.045029 0.071872 0.074451 0.081080 + 0.083024 0.115318 0.153308 0.159942 0.160000 0.160208 + 0.212666 0.224875 0.287503 0.347890 0.348463 0.348688 + 0.349242 0.364734 0.368820 0.454695 0.457668 1.106286 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000254 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00022404 + Step Taken. Stepsize is 0.103995 + + Maximum Tolerance Cnvgd? + Gradient 0.002623 0.000300 NO + Displacement 0.071515 0.001200 NO + Energy change -0.000653 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.092820 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1886165185 -0.3989113024 -0.1665470059 + 2 C -0.1960373502 0.1700982094 -0.4957437404 + 3 N -1.0925192358 0.3580837190 0.6429413674 + 4 H 1.5909636085 -0.9867082022 -0.9912643702 + 5 H 1.1209601852 -1.0640583759 0.6944049835 + 6 H 1.9034992466 0.3865610264 0.0794042842 + 7 H -0.7120119111 -0.4897285715 -1.1924213332 + 8 H -0.0903157333 1.1269773120 -1.0076879665 + 9 H -1.2417819227 -0.5277701639 1.1114795841 + 10 H -0.6673765524 0.9738538819 1.3257919375 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8504966858 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532778 + N ( 3) 2.536118 1.461377 + H ( 4) 1.089746 2.185661 3.417627 + H ( 5) 1.090063 2.161962 2.631469 1.751676 + H ( 6) 1.090191 2.187625 3.048690 1.769146 1.759230 + H ( 7) 2.161725 1.089477 2.057214 2.364561 2.692537 3.037486 + H ( 8) 2.161370 1.090358 2.078506 2.700858 3.027366 2.388574 + H ( 9) 2.748962 2.040531 1.013185 3.557612 2.458476 3.434236 + H ( 10) 2.748867 2.046015 1.013017 3.783207 2.783861 2.916813 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741944 + H ( 9) 2.364331 2.924882 + H ( 10) 2.912982 2.408646 1.621957 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.08E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0757260126 3.48E-02 + 2 -134.9328995760 1.34E-02 + 3 -135.0981515369 3.99E-03 + 4 -135.1205064099 2.87E-03 + 5 -135.1498524283 2.90E-04 + 6 -135.1501593915 5.87E-05 + 7 -135.1501743380 8.44E-06 + 8 -135.1501746798 3.03E-06 + 9 -135.1501747150 9.01E-07 + 10 -135.1501747191 1.10E-07 + 11 -135.1501747191 2.68E-08 + 12 -135.1501747189 5.88E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 26.45 s + SCF energy in the final basis set = -135.1501747189 + Total energy in the final basis set = -135.1501747189 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.473 -0.420 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.184 0.223 + 0.258 0.295 0.317 0.338 0.366 0.377 0.418 0.451 + 0.468 0.485 0.507 0.513 0.524 0.532 0.542 0.587 + 0.600 0.611 0.619 0.657 0.769 0.784 0.843 0.890 + 0.903 0.921 0.985 1.009 1.016 1.039 1.094 1.096 + 1.115 1.147 1.177 1.219 1.240 1.246 1.254 1.276 + 1.307 1.331 1.340 1.375 1.390 1.418 1.462 1.498 + 1.563 1.570 1.598 1.626 1.688 1.740 1.828 1.858 + 2.218 2.246 2.315 2.362 2.401 2.457 2.495 2.546 + 2.601 2.649 2.673 2.684 2.799 2.832 2.848 2.860 + 2.873 2.927 2.952 2.979 3.008 3.018 3.027 3.062 + 3.094 3.124 3.151 3.200 3.227 3.260 3.286 3.314 + 3.337 3.349 3.357 3.398 3.425 3.437 3.472 3.494 + 3.500 3.539 3.561 3.590 3.650 3.657 3.676 3.721 + 3.730 3.774 3.797 3.832 3.856 3.888 3.902 3.935 + 3.944 3.972 4.003 4.044 4.068 4.077 4.105 4.121 + 4.146 4.165 4.207 4.243 4.281 4.306 4.328 4.349 + 4.398 4.450 4.472 4.664 4.703 4.729 4.783 4.822 + 4.849 4.904 4.915 4.922 4.955 5.041 5.089 5.127 + 5.132 5.219 5.278 5.298 5.326 5.368 5.391 5.423 + 5.513 5.553 5.674 5.750 5.755 5.799 5.823 5.877 + 6.045 6.078 6.130 6.728 11.846 12.741 13.418 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.473 -0.420 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.184 0.223 + 0.258 0.295 0.317 0.338 0.366 0.377 0.418 0.451 + 0.468 0.485 0.507 0.513 0.524 0.532 0.542 0.587 + 0.600 0.611 0.619 0.657 0.769 0.784 0.843 0.890 + 0.903 0.921 0.985 1.009 1.016 1.039 1.094 1.096 + 1.115 1.147 1.177 1.219 1.240 1.246 1.254 1.276 + 1.307 1.331 1.340 1.375 1.390 1.418 1.462 1.498 + 1.563 1.570 1.598 1.626 1.688 1.740 1.828 1.858 + 2.218 2.246 2.315 2.362 2.401 2.457 2.495 2.546 + 2.601 2.649 2.673 2.684 2.799 2.832 2.848 2.860 + 2.873 2.927 2.952 2.979 3.008 3.018 3.027 3.062 + 3.094 3.124 3.151 3.200 3.227 3.260 3.286 3.314 + 3.337 3.349 3.357 3.398 3.425 3.437 3.472 3.494 + 3.500 3.539 3.561 3.590 3.650 3.657 3.676 3.721 + 3.730 3.774 3.797 3.832 3.856 3.888 3.902 3.935 + 3.944 3.972 4.003 4.044 4.068 4.077 4.105 4.121 + 4.146 4.165 4.207 4.243 4.281 4.306 4.328 4.349 + 4.398 4.450 4.472 4.664 4.703 4.729 4.783 4.822 + 4.849 4.904 4.915 4.922 4.955 5.041 5.089 5.127 + 5.132 5.219 5.278 5.298 5.326 5.368 5.391 5.423 + 5.513 5.553 5.674 5.750 5.755 5.799 5.823 5.877 + 6.045 6.078 6.130 6.728 11.846 12.741 13.418 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324693 0.000000 + 2 C -0.115936 0.000000 + 3 N -0.422202 0.000000 + 4 H 0.099201 0.000000 + 5 H 0.094775 0.000000 + 6 H 0.105845 0.000000 + 7 H 0.109354 0.000000 + 8 H 0.112669 0.000000 + 9 H 0.171407 0.000000 + 10 H 0.169579 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1009 Y -0.4930 Z 0.4226 + Tot 1.2781 + Quadrupole Moments (Debye-Ang) + XX -24.4897 XY 2.0806 YY -20.0107 + XZ -0.2046 YZ 0.0850 ZZ -19.1946 + Octopole Moments (Debye-Ang^2) + XXX 3.1518 XXY -3.4531 XYY -0.6857 + YYY 0.1920 XXZ -0.7508 XYZ 1.1120 + YYZ 1.1546 XZZ -2.4166 YZZ -0.0450 + ZZZ 2.8002 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.5982 XXXY 27.1686 XXYY -35.6272 + XYYY 20.4861 YYYY -52.9202 XXXZ 19.1965 + XXYZ -2.6182 XYYZ 4.8246 YYYZ -3.9378 + XXZZ -37.2505 XYZZ 6.4259 YYZZ -17.6995 + XZZZ 14.3455 YZZZ -2.2185 ZZZZ -70.0570 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005475 0.0008017 -0.0011359 -0.0010755 0.0001808 0.0004098 + 2 0.0015470 0.0022596 -0.0032162 -0.0023752 0.0007184 0.0003629 + 3 -0.0010590 0.0005303 -0.0004166 0.0012439 -0.0000890 -0.0001403 + 7 8 9 10 + 1 -0.0006150 0.0009920 -0.0000970 -0.0000085 + 2 0.0005864 0.0000221 0.0000212 0.0000738 + 3 0.0003188 -0.0003438 0.0002330 -0.0002773 + Max gradient component = 3.216E-03 + RMS gradient = 1.048E-03 + Gradient time: CPU 5.97 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1886165185 -0.3989113024 -0.1665470059 + 2 C -0.1960373502 0.1700982094 -0.4957437404 + 3 N -1.0925192358 0.3580837190 0.6429413674 + 4 H 1.5909636085 -0.9867082022 -0.9912643702 + 5 H 1.1209601852 -1.0640583759 0.6944049835 + 6 H 1.9034992466 0.3865610264 0.0794042842 + 7 H -0.7120119111 -0.4897285715 -1.1924213332 + 8 H -0.0903157333 1.1269773120 -1.0076879665 + 9 H -1.2417819227 -0.5277701639 1.1114795841 + 10 H -0.6673765524 0.9738538819 1.3257919375 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150174719 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 150.000 150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013513 0.045019 0.071879 0.074121 0.081081 0.082913 + 0.115364 0.144079 0.159789 0.159973 0.160000 0.160504 + 0.195897 0.221233 0.287570 0.347805 0.348442 0.348525 + 0.349176 0.354322 0.368753 0.454696 0.457389 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00005056 + Step Taken. Stepsize is 0.041797 + + Maximum Tolerance Cnvgd? + Gradient 0.001481 0.000300 NO + Displacement 0.025006 0.001200 NO + Energy change -0.000144 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.043787 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1899278780 -0.3968177637 -0.1675084552 + 2 C -0.1950895941 0.1719671791 -0.4955025091 + 3 N -1.0915338247 0.3599783779 0.6432029448 + 4 H 1.5903515674 -0.9840877170 -0.9935704109 + 5 H 1.1154285115 -1.0717387194 0.6864930570 + 6 H 1.9046809097 0.3841753970 0.0895698101 + 7 H -0.7056317041 -0.4959129073 -1.1893571150 + 8 H -0.0989484806 1.1274431621 -1.0109790545 + 9 H -1.2360867767 -0.5257548217 1.1132570643 + 10 H -0.6691016332 0.9791453458 1.3247524090 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8506104941 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532765 + N ( 3) 2.536742 1.461373 + H ( 4) 1.089772 2.184567 3.417316 + H ( 5) 1.091049 2.159022 2.631040 1.748098 + H ( 6) 1.089455 2.190063 3.047031 1.773172 1.760376 + H ( 7) 2.155723 1.090024 2.059065 2.355459 2.677060 3.037094 + H ( 8) 2.167029 1.089905 2.076185 2.704182 3.031918 2.403786 + H ( 9) 2.746367 2.039264 1.013099 3.554932 2.451500 3.426417 + H ( 10) 2.752473 2.046840 1.013078 3.786031 2.792499 2.916166 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742173 + H ( 9) 2.363113 2.922076 + H ( 10) 2.915112 2.408881 1.622013 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.09E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0757696506 3.48E-02 + 2 -134.9328895885 1.34E-02 + 3 -135.0981822800 3.99E-03 + 4 -135.1205367350 2.87E-03 + 5 -135.1498804015 2.90E-04 + 6 -135.1501879115 5.86E-05 + 7 -135.1502028397 8.45E-06 + 8 -135.1502031817 3.04E-06 + 9 -135.1502032171 9.00E-07 + 10 -135.1502032212 1.11E-07 + 11 -135.1502032212 2.73E-08 + 12 -135.1502032211 6.15E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 25.50 s + SCF energy in the final basis set = -135.1502032211 + Total energy in the final basis set = -135.1502032211 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.473 -0.420 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.258 0.295 0.316 0.337 0.366 0.377 0.418 0.451 + 0.468 0.485 0.507 0.513 0.524 0.532 0.543 0.587 + 0.600 0.610 0.620 0.658 0.769 0.783 0.843 0.888 + 0.903 0.921 0.985 1.009 1.015 1.039 1.094 1.096 + 1.116 1.147 1.178 1.218 1.240 1.247 1.253 1.276 + 1.307 1.331 1.340 1.375 1.391 1.419 1.462 1.497 + 1.562 1.570 1.598 1.626 1.688 1.740 1.830 1.857 + 2.219 2.245 2.316 2.361 2.402 2.455 2.495 2.547 + 2.601 2.650 2.673 2.682 2.799 2.830 2.847 2.861 + 2.872 2.926 2.953 2.978 3.007 3.018 3.027 3.064 + 3.094 3.124 3.151 3.201 3.227 3.259 3.284 3.314 + 3.337 3.349 3.357 3.397 3.425 3.437 3.474 3.495 + 3.500 3.536 3.561 3.588 3.651 3.656 3.677 3.723 + 3.730 3.777 3.794 3.830 3.854 3.889 3.903 3.937 + 3.940 3.971 4.002 4.044 4.069 4.078 4.105 4.119 + 4.151 4.165 4.206 4.242 4.280 4.307 4.328 4.348 + 4.396 4.450 4.472 4.667 4.702 4.728 4.781 4.823 + 4.848 4.903 4.912 4.922 4.955 5.041 5.089 5.128 + 5.134 5.221 5.278 5.297 5.326 5.367 5.394 5.420 + 5.513 5.553 5.675 5.749 5.755 5.798 5.824 5.877 + 6.045 6.078 6.130 6.728 11.854 12.747 13.411 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.473 -0.420 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.258 0.295 0.316 0.337 0.366 0.377 0.418 0.451 + 0.468 0.485 0.507 0.513 0.524 0.532 0.543 0.587 + 0.600 0.610 0.620 0.658 0.769 0.783 0.843 0.888 + 0.903 0.921 0.985 1.009 1.015 1.039 1.094 1.096 + 1.116 1.147 1.178 1.218 1.240 1.247 1.253 1.276 + 1.307 1.331 1.340 1.375 1.391 1.419 1.462 1.497 + 1.562 1.570 1.598 1.626 1.688 1.740 1.830 1.857 + 2.219 2.245 2.316 2.361 2.402 2.455 2.495 2.547 + 2.601 2.650 2.673 2.682 2.799 2.830 2.847 2.861 + 2.872 2.926 2.953 2.978 3.007 3.018 3.027 3.064 + 3.094 3.124 3.151 3.201 3.227 3.259 3.284 3.314 + 3.337 3.349 3.357 3.397 3.425 3.437 3.474 3.495 + 3.500 3.536 3.561 3.588 3.651 3.656 3.677 3.723 + 3.730 3.777 3.794 3.830 3.854 3.889 3.903 3.937 + 3.940 3.971 4.002 4.044 4.069 4.078 4.105 4.119 + 4.151 4.165 4.206 4.242 4.280 4.307 4.328 4.348 + 4.396 4.450 4.472 4.667 4.702 4.728 4.781 4.823 + 4.848 4.903 4.912 4.922 4.955 5.041 5.089 5.128 + 5.134 5.221 5.278 5.297 5.326 5.367 5.394 5.420 + 5.513 5.553 5.675 5.749 5.755 5.798 5.824 5.877 + 6.045 6.078 6.130 6.728 11.854 12.747 13.411 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324336 0.000000 + 2 C -0.116110 0.000000 + 3 N -0.421969 0.000000 + 4 H 0.099134 0.000000 + 5 H 0.094068 0.000000 + 6 H 0.106435 0.000000 + 7 H 0.108987 0.000000 + 8 H 0.112940 0.000000 + 9 H 0.171140 0.000000 + 10 H 0.169711 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1022 Y -0.4903 Z 0.4240 + Tot 1.2787 + Quadrupole Moments (Debye-Ang) + XX -24.5144 XY 2.0580 YY -19.9809 + XZ -0.1997 YZ 0.0988 ZZ -19.2047 + Octopole Moments (Debye-Ang^2) + XXX 3.1434 XXY -3.4394 XYY -0.7119 + YYY 0.1254 XXZ -0.7290 XYZ 1.1225 + YYZ 1.1587 XZZ -2.4372 YZZ -0.0512 + ZZZ 2.7987 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.5617 XXXY 27.1964 XXYY -35.6252 + XYYY 20.4712 YYYY -52.9513 XXXZ 19.2733 + XXYZ -2.5888 XYYZ 4.8321 YYYZ -3.9539 + XXZZ -37.2806 XYZZ 6.4248 YYZZ -17.6834 + XZZZ 14.3301 YZZZ -2.2462 ZZZZ -70.0913 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0013779 0.0010369 -0.0011100 -0.0014561 0.0000444 0.0000476 + 2 0.0025760 0.0029373 -0.0028528 -0.0029927 0.0001053 0.0001089 + 3 -0.0017991 0.0008249 -0.0003736 0.0014547 0.0000167 0.0000699 + 7 8 9 10 + 1 -0.0001360 0.0002611 0.0000238 -0.0000895 + 2 0.0000361 -0.0000465 0.0000291 0.0000994 + 3 0.0000897 -0.0001474 0.0000221 -0.0001578 + Max gradient component = 2.993E-03 + RMS gradient = 1.225E-03 + Gradient time: CPU 5.95 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1899278780 -0.3968177637 -0.1675084552 + 2 C -0.1950895941 0.1719671791 -0.4955025091 + 3 N -1.0915338247 0.3599783779 0.6432029448 + 4 H 1.5903515674 -0.9840877170 -0.9935704109 + 5 H 1.1154285115 -1.0717387194 0.6864930570 + 6 H 1.9046809097 0.3841753970 0.0895698101 + 7 H -0.7056317041 -0.4959129073 -1.1893571150 + 8 H -0.0989484806 1.1274431621 -1.0109790545 + 9 H -1.2360867767 -0.5257548217 1.1132570643 + 10 H -0.6691016332 0.9791453458 1.3247524090 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150203221 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 150.000 150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014212 0.044393 0.071873 0.073427 0.081046 0.082779 + 0.115372 0.127779 0.159488 0.159955 0.160070 0.160400 + 0.190357 0.220933 0.287459 0.347636 0.348254 0.348593 + 0.349009 0.351079 0.368648 0.454693 0.457090 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000214 + Step Taken. Stepsize is 0.005119 + + Maximum Tolerance Cnvgd? + Gradient 0.000289 0.000300 YES + Displacement 0.002732 0.001200 NO + Energy change -0.000029 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005628 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1901901063 -0.3965933316 -0.1675569116 + 2 C -0.1949997315 0.1719916282 -0.4955014801 + 3 N -1.0913418716 0.3603592295 0.6432104935 + 4 H 1.5901077057 -0.9840074666 -0.9937311999 + 5 H 1.1148227380 -1.0720317369 0.6861516027 + 6 H 1.9051464638 0.3838216103 0.0900060768 + 7 H -0.7040902754 -0.4967602567 -1.1896945081 + 8 H -0.1007869372 1.1276736272 -1.0107287204 + 9 H -1.2364557705 -0.5252658383 1.1133000998 + 10 H -0.6685955745 0.9792100678 1.3249022878 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8497616132 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532836 + N ( 3) 2.536870 1.461361 + H ( 4) 1.089749 2.184302 3.417173 + H ( 5) 1.091199 2.158595 2.630732 1.748042 + H ( 6) 1.089288 2.190503 3.047216 1.773328 1.760543 + H ( 7) 2.154785 1.090095 2.060136 2.353541 2.675478 3.036639 + H ( 8) 2.168167 1.089800 2.074966 2.705293 3.032460 2.405972 + H ( 9) 2.746955 2.039373 1.013101 3.555205 2.451514 3.426840 + H ( 10) 2.752336 2.046891 1.013111 3.785766 2.792163 2.916094 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742065 + H ( 9) 2.363897 2.921207 + H ( 10) 2.915981 2.408240 1.621940 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.09E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0757336578 3.48E-02 + 2 -134.9328897386 1.34E-02 + 3 -135.0981841809 3.99E-03 + 4 -135.1205366791 2.87E-03 + 5 -135.1498815180 2.90E-04 + 6 -135.1501891989 5.86E-05 + 7 -135.1502041232 8.45E-06 + 8 -135.1502044654 3.04E-06 + 9 -135.1502045009 9.00E-07 + 10 -135.1502045049 1.11E-07 + 11 -135.1502045050 2.74E-08 + 12 -135.1502045048 6.21E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.06 s wall 25.61 s + SCF energy in the final basis set = -135.1502045048 + Total energy in the final basis set = -135.1502045048 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.473 -0.420 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.258 0.295 0.316 0.337 0.366 0.377 0.418 0.451 + 0.468 0.485 0.507 0.513 0.524 0.532 0.543 0.586 + 0.600 0.610 0.620 0.658 0.769 0.783 0.843 0.888 + 0.903 0.921 0.985 1.010 1.015 1.039 1.094 1.096 + 1.117 1.147 1.178 1.218 1.240 1.247 1.253 1.276 + 1.307 1.331 1.340 1.374 1.391 1.419 1.462 1.497 + 1.562 1.570 1.598 1.626 1.688 1.740 1.830 1.857 + 2.219 2.245 2.316 2.361 2.402 2.454 2.496 2.547 + 2.601 2.651 2.673 2.682 2.798 2.830 2.847 2.861 + 2.872 2.926 2.953 2.978 3.007 3.018 3.027 3.064 + 3.094 3.124 3.151 3.201 3.227 3.259 3.284 3.314 + 3.337 3.350 3.356 3.398 3.425 3.436 3.474 3.495 + 3.500 3.536 3.561 3.587 3.651 3.656 3.677 3.723 + 3.729 3.778 3.794 3.829 3.854 3.889 3.903 3.938 + 3.940 3.971 4.001 4.044 4.069 4.078 4.106 4.119 + 4.151 4.165 4.206 4.242 4.280 4.307 4.327 4.348 + 4.396 4.450 4.472 4.667 4.702 4.728 4.781 4.824 + 4.848 4.903 4.912 4.922 4.954 5.042 5.089 5.128 + 5.134 5.221 5.278 5.297 5.326 5.367 5.394 5.419 + 5.513 5.553 5.674 5.749 5.755 5.798 5.824 5.877 + 6.045 6.078 6.130 6.729 11.853 12.746 13.411 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.473 -0.420 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.258 0.295 0.316 0.337 0.366 0.377 0.418 0.451 + 0.468 0.485 0.507 0.513 0.524 0.532 0.543 0.586 + 0.600 0.610 0.620 0.658 0.769 0.783 0.843 0.888 + 0.903 0.921 0.985 1.010 1.015 1.039 1.094 1.096 + 1.117 1.147 1.178 1.218 1.240 1.247 1.253 1.276 + 1.307 1.331 1.340 1.374 1.391 1.419 1.462 1.497 + 1.562 1.570 1.598 1.626 1.688 1.740 1.830 1.857 + 2.219 2.245 2.316 2.361 2.402 2.454 2.496 2.547 + 2.601 2.651 2.673 2.682 2.798 2.830 2.847 2.861 + 2.872 2.926 2.953 2.978 3.007 3.018 3.027 3.064 + 3.094 3.124 3.151 3.201 3.227 3.259 3.284 3.314 + 3.337 3.350 3.356 3.398 3.425 3.436 3.474 3.495 + 3.500 3.536 3.561 3.587 3.651 3.656 3.677 3.723 + 3.729 3.778 3.794 3.829 3.854 3.889 3.903 3.938 + 3.940 3.971 4.001 4.044 4.069 4.078 4.106 4.119 + 4.151 4.165 4.206 4.242 4.280 4.307 4.327 4.348 + 4.396 4.450 4.472 4.667 4.702 4.728 4.781 4.824 + 4.848 4.903 4.912 4.922 4.954 5.042 5.089 5.128 + 5.134 5.221 5.278 5.297 5.326 5.367 5.394 5.419 + 5.513 5.553 5.674 5.749 5.755 5.798 5.824 5.877 + 6.045 6.078 6.130 6.729 11.853 12.746 13.411 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324313 0.000000 + 2 C -0.116117 0.000000 + 3 N -0.421957 0.000000 + 4 H 0.099097 0.000000 + 5 H 0.094002 0.000000 + 6 H 0.106544 0.000000 + 7 H 0.108944 0.000000 + 8 H 0.112975 0.000000 + 9 H 0.171071 0.000000 + 10 H 0.169755 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1017 Y -0.4910 Z 0.4241 + Tot 1.2785 + Quadrupole Moments (Debye-Ang) + XX -24.5145 XY 2.0579 YY -19.9812 + XZ -0.1993 YZ 0.1008 ZZ -19.2041 + Octopole Moments (Debye-Ang^2) + XXX 3.1343 XXY -3.4407 XYY -0.7140 + YYY 0.1170 XXZ -0.7247 XYZ 1.1265 + YYZ 1.1560 XZZ -2.4405 YZZ -0.0539 + ZZZ 2.7988 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.5415 XXXY 27.2132 XXYY -35.6324 + XYYY 20.4779 YYYY -52.9586 XXXZ 19.2693 + XXYZ -2.5935 XYYZ 4.8371 YYYZ -3.9619 + XXZZ -37.2842 XYZZ 6.4264 YYZZ -17.6847 + XZZZ 14.3290 YZZZ -2.2475 ZZZZ -70.0913 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0015337 0.0010151 -0.0010555 -0.0015034 -0.0000022 -0.0000077 + 2 0.0026692 0.0029033 -0.0026845 -0.0030116 0.0000373 0.0000330 + 3 -0.0018564 0.0008169 -0.0003969 0.0014600 0.0000728 0.0000592 + 7 8 9 10 + 1 0.0000189 0.0000641 0.0000281 -0.0000910 + 2 -0.0000381 -0.0000437 0.0000342 0.0001008 + 3 -0.0000217 -0.0000436 0.0000165 -0.0001067 + Max gradient component = 3.012E-03 + RMS gradient = 1.225E-03 + Gradient time: CPU 6.11 s wall 6.56 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1901901063 -0.3965933316 -0.1675569116 + 2 C -0.1949997315 0.1719916282 -0.4955014801 + 3 N -1.0913418716 0.3603592295 0.6432104935 + 4 H 1.5901077057 -0.9840074666 -0.9937311999 + 5 H 1.1148227380 -1.0720317369 0.6861516027 + 6 H 1.9051464638 0.3838216103 0.0900060768 + 7 H -0.7040902754 -0.4967602567 -1.1896945081 + 8 H -0.1007869372 1.1276736272 -1.0107287204 + 9 H -1.2364557705 -0.5252658383 1.1133000998 + 10 H -0.6685955745 0.9792100678 1.3249022878 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150204505 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 150.000 150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014425 0.030240 0.071878 0.074207 0.081057 0.082668 + 0.115216 0.141854 0.159464 0.160007 0.160244 0.160393 + 0.195335 0.220846 0.287432 0.347816 0.348465 0.348634 + 0.349345 0.353207 0.368553 0.454790 0.457052 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003767 + + Maximum Tolerance Cnvgd? + Gradient 0.000087 0.000300 YES + Displacement 0.002935 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003286 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1902963585 -0.3964941526 -0.1675178477 + 2 C -0.1949875012 0.1719345860 -0.4954727434 + 3 N -1.0912493141 0.3606193218 0.6432055035 + 4 H 1.5900357000 -0.9841033499 -0.9936316930 + 5 H 1.1149188832 -1.0717062005 0.6863949397 + 6 H 1.9053129605 0.3839365194 0.0896437691 + 7 H -0.7037966793 -0.4969828987 -1.1897146661 + 8 H -0.1012137922 1.1276567262 -1.0106731320 + 9 H -1.2374284010 -0.5250771263 1.1128181881 + 10 H -0.6678913612 0.9786141073 1.3253054224 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8498386477 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532866 + N ( 3) 2.536916 1.461327 + H ( 4) 1.089743 2.184238 3.417134 + H ( 5) 1.091220 2.158543 2.630703 1.748113 + H ( 6) 1.089244 2.190563 3.047353 1.773251 1.760605 + H ( 7) 2.154663 1.090096 2.060388 2.353168 2.675410 3.036483 + H ( 8) 2.168397 1.089784 2.074568 2.705577 3.032526 2.406235 + H ( 9) 2.747661 2.039389 1.013096 3.555614 2.452382 3.427829 + H ( 10) 2.751782 2.046852 1.013119 3.785230 2.791135 2.915799 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742015 + H ( 9) 2.363728 2.920912 + H ( 10) 2.916162 2.408347 1.621916 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.09E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0757666559 3.48E-02 + 2 -134.9328945764 1.34E-02 + 3 -135.0981853006 3.99E-03 + 4 -135.1205372151 2.87E-03 + 5 -135.1498818660 2.90E-04 + 6 -135.1501895540 5.86E-05 + 7 -135.1502044767 8.45E-06 + 8 -135.1502048190 3.04E-06 + 9 -135.1502048545 9.00E-07 + 10 -135.1502048586 1.11E-07 + 11 -135.1502048586 2.75E-08 + 12 -135.1502048584 6.25E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 25.15 s + SCF energy in the final basis set = -135.1502048584 + Total energy in the final basis set = -135.1502048584 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.473 -0.420 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.258 0.295 0.316 0.337 0.366 0.377 0.418 0.451 + 0.468 0.485 0.507 0.513 0.524 0.532 0.543 0.586 + 0.600 0.610 0.620 0.658 0.769 0.783 0.843 0.888 + 0.903 0.921 0.985 1.010 1.015 1.039 1.094 1.096 + 1.117 1.147 1.178 1.218 1.240 1.247 1.253 1.276 + 1.307 1.331 1.340 1.374 1.391 1.419 1.462 1.497 + 1.562 1.570 1.598 1.626 1.688 1.740 1.830 1.856 + 2.219 2.245 2.316 2.361 2.402 2.454 2.496 2.547 + 2.601 2.651 2.673 2.682 2.799 2.830 2.847 2.861 + 2.872 2.926 2.953 2.978 3.007 3.018 3.027 3.064 + 3.094 3.124 3.151 3.201 3.228 3.259 3.284 3.314 + 3.337 3.350 3.356 3.398 3.425 3.436 3.474 3.495 + 3.500 3.536 3.561 3.587 3.651 3.656 3.677 3.723 + 3.729 3.778 3.794 3.830 3.854 3.889 3.903 3.938 + 3.940 3.971 4.002 4.044 4.069 4.078 4.106 4.119 + 4.151 4.165 4.206 4.242 4.280 4.308 4.327 4.348 + 4.396 4.450 4.472 4.667 4.702 4.728 4.781 4.824 + 4.848 4.903 4.912 4.922 4.954 5.042 5.089 5.128 + 5.135 5.221 5.278 5.297 5.326 5.367 5.395 5.419 + 5.513 5.553 5.674 5.749 5.755 5.798 5.824 5.877 + 6.045 6.078 6.130 6.729 11.853 12.746 13.411 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.473 -0.420 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.258 0.295 0.316 0.337 0.366 0.377 0.418 0.451 + 0.468 0.485 0.507 0.513 0.524 0.532 0.543 0.586 + 0.600 0.610 0.620 0.658 0.769 0.783 0.843 0.888 + 0.903 0.921 0.985 1.010 1.015 1.039 1.094 1.096 + 1.117 1.147 1.178 1.218 1.240 1.247 1.253 1.276 + 1.307 1.331 1.340 1.374 1.391 1.419 1.462 1.497 + 1.562 1.570 1.598 1.626 1.688 1.740 1.830 1.856 + 2.219 2.245 2.316 2.361 2.402 2.454 2.496 2.547 + 2.601 2.651 2.673 2.682 2.799 2.830 2.847 2.861 + 2.872 2.926 2.953 2.978 3.007 3.018 3.027 3.064 + 3.094 3.124 3.151 3.201 3.228 3.259 3.284 3.314 + 3.337 3.350 3.356 3.398 3.425 3.436 3.474 3.495 + 3.500 3.536 3.561 3.587 3.651 3.656 3.677 3.723 + 3.729 3.778 3.794 3.830 3.854 3.889 3.903 3.938 + 3.940 3.971 4.002 4.044 4.069 4.078 4.106 4.119 + 4.151 4.165 4.206 4.242 4.280 4.308 4.327 4.348 + 4.396 4.450 4.472 4.667 4.702 4.728 4.781 4.824 + 4.848 4.903 4.912 4.922 4.954 5.042 5.089 5.128 + 5.135 5.221 5.278 5.297 5.326 5.367 5.395 5.419 + 5.513 5.553 5.674 5.749 5.755 5.798 5.824 5.877 + 6.045 6.078 6.130 6.729 11.853 12.746 13.411 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324342 0.000000 + 2 C -0.116100 0.000000 + 3 N -0.421956 0.000000 + 4 H 0.099086 0.000000 + 5 H 0.094012 0.000000 + 6 H 0.106576 0.000000 + 7 H 0.108935 0.000000 + 8 H 0.112966 0.000000 + 9 H 0.171060 0.000000 + 10 H 0.169762 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1010 Y -0.4926 Z 0.4239 + Tot 1.2785 + Quadrupole Moments (Debye-Ang) + XX -24.5112 XY 2.0613 YY -19.9844 + XZ -0.1990 YZ 0.1008 ZZ -19.2040 + Octopole Moments (Debye-Ang^2) + XXX 3.1230 XXY -3.4470 XYY -0.7114 + YYY 0.1086 XXZ -0.7233 XYZ 1.1294 + YYZ 1.1524 XZZ -2.4408 YZZ -0.0553 + ZZZ 2.7986 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.5274 XXXY 27.2245 XXYY -35.6381 + XYYY 20.4841 YYYY -52.9627 XXXZ 19.2601 + XXYZ -2.6000 XYYZ 4.8411 YYYZ -3.9679 + XXZZ -37.2854 XYZZ 6.4278 YYZZ -17.6870 + XZZZ 14.3301 YZZZ -2.2465 ZZZZ -70.0870 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0015731 0.0009948 -0.0010337 -0.0015081 -0.0000163 -0.0000190 + 2 0.0026785 0.0028577 -0.0026273 -0.0030016 0.0000284 0.0000144 + 3 -0.0018473 0.0008233 -0.0004177 0.0014561 0.0000851 0.0000446 + 7 8 9 10 + 1 0.0000562 0.0000115 0.0000260 -0.0000845 + 2 -0.0000455 -0.0000370 0.0000367 0.0000958 + 3 -0.0000489 -0.0000114 0.0000120 -0.0000958 + Max gradient component = 3.002E-03 + RMS gradient = 1.218E-03 + Gradient time: CPU 6.09 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1902963585 -0.3964941526 -0.1675178477 + 2 C -0.1949875012 0.1719345860 -0.4954727434 + 3 N -1.0912493141 0.3606193218 0.6432055035 + 4 H 1.5900357000 -0.9841033499 -0.9936316930 + 5 H 1.1149188832 -1.0717062005 0.6863949397 + 6 H 1.9053129605 0.3839365194 0.0896437691 + 7 H -0.7037966793 -0.4969828987 -1.1897146661 + 8 H -0.1012137922 1.1276567262 -1.0106731320 + 9 H -1.2374284010 -0.5250771263 1.1128181881 + 10 H -0.6678913612 0.9786141073 1.3253054224 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150204858 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 150.000 150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.006869 0.014686 0.071928 0.075477 0.081144 0.083087 + 0.115719 0.157998 0.159932 0.160044 0.160360 0.174511 + 0.214814 0.228359 0.288695 0.347842 0.348507 0.348627 + 0.349264 0.361896 0.375314 0.454896 0.458049 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000116 + Step Taken. Stepsize is 0.012763 + + Maximum Tolerance Cnvgd? + Gradient 0.000074 0.000300 YES + Displacement 0.009347 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532866 + N ( 3) 2.536916 1.461327 + H ( 4) 1.089743 2.184238 3.417134 + H ( 5) 1.091220 2.158543 2.630703 1.748113 + H ( 6) 1.089244 2.190563 3.047353 1.773251 1.760605 + H ( 7) 2.154663 1.090096 2.060388 2.353168 2.675410 3.036483 + H ( 8) 2.168397 1.089784 2.074568 2.705577 3.032526 2.406235 + H ( 9) 2.747661 2.039389 1.013096 3.555614 2.452382 3.427829 + H ( 10) 2.751782 2.046852 1.013119 3.785230 2.791135 2.915799 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742015 + H ( 9) 2.363728 2.920912 + H ( 10) 2.916162 2.408347 1.621916 + + Final energy is -135.150204858439 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1902963585 -0.3964941526 -0.1675178477 + 2 C -0.1949875012 0.1719345860 -0.4954727434 + 3 N -1.0912493141 0.3606193218 0.6432055035 + 4 H 1.5900357000 -0.9841033499 -0.9936316930 + 5 H 1.1149188832 -1.0717062005 0.6863949397 + 6 H 1.9053129605 0.3839365194 0.0896437691 + 7 H -0.7037966793 -0.4969828987 -1.1897146661 + 8 H -0.1012137922 1.1276567262 -1.0106731320 + 9 H -1.2374284010 -0.5250771263 1.1128181881 + 10 H -0.6678913612 0.9786141073 1.3253054224 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089784 +H 1 1.090096 2 106.094836 +N 1 1.461327 2 107.933586 3 114.189825 0 +H 4 1.013096 1 109.682649 2 -176.941176 0 +H 4 1.013119 1 110.309144 2 66.240556 0 +C 1 1.532866 2 110.401175 3 -118.316438 0 +H 7 1.089244 1 112.213033 2 -35.660612 0 +H 7 1.089743 1 111.670555 2 86.986616 0 +H 7 1.091220 1 109.539222 2 -155.217207 0 +$end + +PES scan, value: 150.0000 energy: -135.1502048584 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532866 + N ( 3) 2.536916 1.461327 + H ( 4) 1.089743 2.184238 3.417134 + H ( 5) 1.091220 2.158543 2.630703 1.748113 + H ( 6) 1.089244 2.190563 3.047353 1.773251 1.760605 + H ( 7) 2.154663 1.090096 2.060388 2.353168 2.675410 3.036483 + H ( 8) 2.168397 1.089784 2.074568 2.705577 3.032526 2.406235 + H ( 9) 2.747661 2.039389 1.013096 3.555614 2.452382 3.427829 + H ( 10) 2.751782 2.046852 1.013119 3.785230 2.791135 2.915799 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742015 + H ( 9) 2.363728 2.920912 + H ( 10) 2.916162 2.408347 1.621916 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0757666622 3.48E-02 + 2 -134.9328945826 1.34E-02 + 3 -135.0981853069 3.99E-03 + 4 -135.1205372214 2.87E-03 + 5 -135.1498818723 2.90E-04 + 6 -135.1501895603 5.86E-05 + 7 -135.1502044830 8.45E-06 + 8 -135.1502048253 3.04E-06 + 9 -135.1502048607 9.00E-07 + 10 -135.1502048648 1.11E-07 + 11 -135.1502048649 2.75E-08 + 12 -135.1502048647 6.25E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 24.20 s + SCF energy in the final basis set = -135.1502048647 + Total energy in the final basis set = -135.1502048647 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.473 -0.420 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.258 0.295 0.316 0.337 0.366 0.377 0.418 0.451 + 0.468 0.485 0.507 0.513 0.524 0.532 0.543 0.586 + 0.600 0.610 0.620 0.658 0.769 0.783 0.843 0.888 + 0.903 0.921 0.985 1.010 1.015 1.039 1.094 1.096 + 1.117 1.147 1.178 1.218 1.240 1.247 1.253 1.276 + 1.307 1.331 1.340 1.374 1.391 1.419 1.462 1.497 + 1.562 1.570 1.598 1.626 1.688 1.740 1.830 1.856 + 2.219 2.245 2.316 2.361 2.402 2.454 2.496 2.547 + 2.601 2.651 2.673 2.682 2.799 2.830 2.847 2.861 + 2.872 2.926 2.953 2.978 3.007 3.018 3.027 3.064 + 3.094 3.124 3.151 3.201 3.228 3.259 3.284 3.314 + 3.337 3.350 3.356 3.398 3.425 3.436 3.474 3.495 + 3.500 3.536 3.561 3.587 3.651 3.656 3.677 3.723 + 3.729 3.778 3.794 3.830 3.854 3.889 3.903 3.938 + 3.940 3.971 4.002 4.044 4.069 4.078 4.106 4.119 + 4.151 4.165 4.206 4.242 4.280 4.308 4.327 4.348 + 4.396 4.450 4.472 4.667 4.702 4.728 4.781 4.824 + 4.848 4.903 4.912 4.922 4.954 5.042 5.089 5.128 + 5.135 5.221 5.278 5.297 5.326 5.367 5.395 5.419 + 5.513 5.553 5.674 5.749 5.755 5.798 5.824 5.877 + 6.045 6.078 6.130 6.729 11.853 12.746 13.411 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.473 -0.420 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.258 0.295 0.316 0.337 0.366 0.377 0.418 0.451 + 0.468 0.485 0.507 0.513 0.524 0.532 0.543 0.586 + 0.600 0.610 0.620 0.658 0.769 0.783 0.843 0.888 + 0.903 0.921 0.985 1.010 1.015 1.039 1.094 1.096 + 1.117 1.147 1.178 1.218 1.240 1.247 1.253 1.276 + 1.307 1.331 1.340 1.374 1.391 1.419 1.462 1.497 + 1.562 1.570 1.598 1.626 1.688 1.740 1.830 1.856 + 2.219 2.245 2.316 2.361 2.402 2.454 2.496 2.547 + 2.601 2.651 2.673 2.682 2.799 2.830 2.847 2.861 + 2.872 2.926 2.953 2.978 3.007 3.018 3.027 3.064 + 3.094 3.124 3.151 3.201 3.228 3.259 3.284 3.314 + 3.337 3.350 3.356 3.398 3.425 3.436 3.474 3.495 + 3.500 3.536 3.561 3.587 3.651 3.656 3.677 3.723 + 3.729 3.778 3.794 3.830 3.854 3.889 3.903 3.938 + 3.940 3.971 4.002 4.044 4.069 4.078 4.106 4.119 + 4.151 4.165 4.206 4.242 4.280 4.308 4.327 4.348 + 4.396 4.450 4.472 4.667 4.702 4.728 4.781 4.824 + 4.848 4.903 4.912 4.922 4.954 5.042 5.089 5.128 + 5.135 5.221 5.278 5.297 5.326 5.367 5.395 5.419 + 5.513 5.553 5.674 5.749 5.755 5.798 5.824 5.877 + 6.045 6.078 6.130 6.729 11.853 12.746 13.411 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324342 0.000000 + 2 C -0.116100 0.000000 + 3 N -0.421956 0.000000 + 4 H 0.099086 0.000000 + 5 H 0.094012 0.000000 + 6 H 0.106576 0.000000 + 7 H 0.108935 0.000000 + 8 H 0.112966 0.000000 + 9 H 0.171060 0.000000 + 10 H 0.169762 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1010 Y -0.4926 Z 0.4239 + Tot 1.2785 + Quadrupole Moments (Debye-Ang) + XX -24.5112 XY 2.0613 YY -19.9844 + XZ -0.1990 YZ 0.1008 ZZ -19.2040 + Octopole Moments (Debye-Ang^2) + XXX 3.1230 XXY -3.4470 XYY -0.7114 + YYY 0.1086 XXZ -0.7233 XYZ 1.1294 + YYZ 1.1524 XZZ -2.4408 YZZ -0.0553 + ZZZ 2.7986 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.5274 XXXY 27.2245 XXYY -35.6381 + XYYY 20.4841 YYYY -52.9627 XXXZ 19.2601 + XXYZ -2.6000 XYYZ 4.8411 YYYZ -3.9679 + XXZZ -37.2854 XYZZ 6.4278 YYZZ -17.6870 + XZZZ 14.3301 YZZZ -2.2465 ZZZZ -70.0870 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0015731 0.0009948 -0.0010337 -0.0015081 -0.0000163 -0.0000190 + 2 0.0026785 0.0028577 -0.0026273 -0.0030016 0.0000284 0.0000144 + 3 -0.0018473 0.0008233 -0.0004177 0.0014561 0.0000851 0.0000446 + 7 8 9 10 + 1 0.0000562 0.0000115 0.0000260 -0.0000845 + 2 -0.0000455 -0.0000370 0.0000367 0.0000958 + 3 -0.0000489 -0.0000114 0.0000120 -0.0000958 + Max gradient component = 3.002E-03 + RMS gradient = 1.218E-03 + Gradient time: CPU 6.01 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1902963585 -0.3964941526 -0.1675178477 + 2 C -0.1949875012 0.1719345860 -0.4954727434 + 3 N -1.0912493141 0.3606193218 0.6432055035 + 4 H 1.5900357000 -0.9841033499 -0.9936316930 + 5 H 1.1149188832 -1.0717062005 0.6863949397 + 6 H 1.9053129605 0.3839365194 0.0896437691 + 7 H -0.7037966793 -0.4969828987 -1.1897146661 + 8 H -0.1012137922 1.1276567262 -1.0106731320 + 9 H -1.2374284010 -0.5250771263 1.1128181881 + 10 H -0.6678913612 0.9786141073 1.3253054224 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150204865 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 150.000 160.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053894 0.071904 0.075215 0.081162 + 0.083212 0.114964 0.136342 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220135 0.291604 0.346721 0.348015 + 0.348376 0.348423 0.349001 0.367987 0.454543 0.454581 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01450360 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01552436 + Step Taken. Stepsize is 0.171961 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171953 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.297625 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1784026397 -0.4262813755 -0.1596972355 + 2 C -0.2076463724 0.1348477960 -0.4968045536 + 3 N -1.0863705235 0.3835566042 0.6440156914 + 4 H 1.6346116531 -0.9092759737 -1.0234890482 + 5 H 1.1333622672 -1.1219325614 0.6797931272 + 6 H 1.8565632300 0.3809683400 0.1140667432 + 7 H -0.7009369663 -0.5176288088 -1.2173719510 + 8 H -0.1095489624 1.1046973199 -0.9840882736 + 9 H -1.2587556559 -0.4842363640 1.1375535889 + 10 H -0.6356844563 1.0036825562 1.3063796515 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8431810488 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532853 + N ( 3) 2.535940 1.461329 + H ( 4) 1.089746 2.182087 3.443215 + H ( 5) 1.091194 2.182243 2.682348 1.788196 + H ( 6) 1.089266 2.166726 2.990269 1.734366 1.761186 + H ( 7) 2.158457 1.090082 2.103677 2.376082 2.707226 3.020102 + H ( 8) 2.163871 1.089806 2.030997 2.664533 3.044866 2.365444 + H ( 9) 2.761514 2.039417 1.013095 3.636253 2.517624 3.391359 + H ( 10) 2.735889 2.046842 1.013114 3.773850 2.835556 2.832081 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742442 + H ( 9) 2.420320 2.889074 + H ( 10) 2.947536 2.352289 1.621919 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17769 function pairs ( 22248 Cartesian) + Smallest overlap matrix eigenvalue = 8.39E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0759825107 3.48E-02 + 2 -134.9322232828 1.34E-02 + 3 -135.0976836033 4.00E-03 + 4 -135.1201936019 2.87E-03 + 5 -135.1496426596 2.92E-04 + 6 -135.1499526461 5.87E-05 + 7 -135.1499676023 8.45E-06 + 8 -135.1499679429 3.01E-06 + 9 -135.1499679778 9.02E-07 + 10 -135.1499679818 1.10E-07 + 11 -135.1499679819 2.63E-08 + 12 -135.1499679817 5.28E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 25.24 s + SCF energy in the final basis set = -135.1499679817 + Total energy in the final basis set = -135.1499679817 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.506 + -0.479 -0.472 -0.423 -0.396 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.118 0.143 0.164 0.179 0.220 + 0.258 0.292 0.319 0.343 0.364 0.374 0.416 0.450 + 0.468 0.485 0.506 0.514 0.523 0.535 0.540 0.586 + 0.599 0.609 0.628 0.660 0.770 0.791 0.837 0.883 + 0.887 0.924 0.979 1.012 1.019 1.043 1.097 1.100 + 1.114 1.143 1.184 1.210 1.233 1.245 1.260 1.284 + 1.321 1.327 1.341 1.365 1.399 1.421 1.454 1.501 + 1.558 1.570 1.597 1.625 1.687 1.744 1.825 1.870 + 2.218 2.252 2.314 2.363 2.398 2.454 2.490 2.546 + 2.598 2.659 2.668 2.679 2.796 2.832 2.843 2.860 + 2.881 2.925 2.949 2.972 3.004 3.018 3.033 3.066 + 3.092 3.124 3.157 3.192 3.233 3.264 3.282 3.318 + 3.325 3.338 3.352 3.405 3.428 3.440 3.464 3.499 + 3.499 3.543 3.550 3.606 3.640 3.662 3.682 3.708 + 3.728 3.773 3.810 3.835 3.868 3.888 3.891 3.926 + 3.936 3.977 4.014 4.041 4.054 4.070 4.116 4.124 + 4.145 4.163 4.202 4.244 4.272 4.298 4.326 4.358 + 4.392 4.447 4.464 4.667 4.714 4.743 4.768 4.829 + 4.860 4.894 4.900 4.931 4.952 5.040 5.102 5.127 + 5.149 5.194 5.255 5.311 5.347 5.364 5.382 5.430 + 5.519 5.551 5.670 5.728 5.773 5.793 5.826 5.881 + 6.038 6.077 6.139 6.726 11.902 12.709 13.428 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.506 + -0.479 -0.472 -0.423 -0.396 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.118 0.143 0.164 0.179 0.220 + 0.258 0.292 0.319 0.343 0.364 0.374 0.416 0.450 + 0.468 0.485 0.506 0.514 0.523 0.535 0.540 0.586 + 0.599 0.609 0.628 0.660 0.770 0.791 0.837 0.883 + 0.887 0.924 0.979 1.012 1.019 1.043 1.097 1.100 + 1.114 1.143 1.184 1.210 1.233 1.245 1.260 1.284 + 1.321 1.327 1.341 1.365 1.399 1.421 1.454 1.501 + 1.558 1.570 1.597 1.625 1.687 1.744 1.825 1.870 + 2.218 2.252 2.314 2.363 2.398 2.454 2.490 2.546 + 2.598 2.659 2.668 2.679 2.796 2.832 2.843 2.860 + 2.881 2.925 2.949 2.972 3.004 3.018 3.033 3.066 + 3.092 3.124 3.157 3.192 3.233 3.264 3.282 3.318 + 3.325 3.338 3.352 3.405 3.428 3.440 3.464 3.499 + 3.499 3.543 3.550 3.606 3.640 3.662 3.682 3.708 + 3.728 3.773 3.810 3.835 3.868 3.888 3.891 3.926 + 3.936 3.977 4.014 4.041 4.054 4.070 4.116 4.124 + 4.145 4.163 4.202 4.244 4.272 4.298 4.326 4.358 + 4.392 4.447 4.464 4.667 4.714 4.743 4.768 4.829 + 4.860 4.894 4.900 4.931 4.952 5.040 5.102 5.127 + 5.149 5.194 5.255 5.311 5.347 5.364 5.382 5.430 + 5.519 5.551 5.670 5.728 5.773 5.793 5.826 5.881 + 6.038 6.077 6.139 6.726 11.902 12.709 13.428 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322260 0.000000 + 2 C -0.120538 0.000000 + 3 N -0.421836 0.000000 + 4 H 0.097972 0.000000 + 5 H 0.098060 0.000000 + 6 H 0.103257 0.000000 + 7 H 0.111085 0.000000 + 8 H 0.113147 0.000000 + 9 H 0.169477 0.000000 + 10 H 0.171636 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1008 Y -0.4830 Z 0.4189 + Tot 1.2730 + Quadrupole Moments (Debye-Ang) + XX -24.4209 XY 2.1145 YY -20.1531 + XZ -0.2561 YZ 0.0975 ZZ -19.1140 + Octopole Moments (Debye-Ang^2) + XXX 3.1874 XXY -3.4412 XYY -0.5934 + YYY 0.8874 XXZ -0.8795 XYZ 1.0928 + YYZ 1.3068 XZZ -2.2358 YZZ 0.0116 + ZZZ 2.5791 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.0105 XXXY 28.0383 XXYY -36.0864 + XYYY 21.6348 YYYY -54.0503 XXXZ 18.2632 + XXYZ -3.0339 XYYZ 5.1504 YYYZ -4.8322 + XXZZ -36.6821 XYZZ 6.7474 YYZZ -18.0231 + XZZZ 13.9306 YZZZ -2.8011 ZZZZ -70.1432 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0018358 -0.0027643 0.0018016 0.0011180 0.0007416 0.0000380 + 2 -0.0057593 -0.0057988 0.0053910 0.0030689 0.0015921 -0.0007266 + 3 0.0020143 -0.0013341 0.0003081 -0.0004468 0.0030578 -0.0038746 + 7 8 9 10 + 1 0.0038324 -0.0030312 0.0006197 -0.0005200 + 2 0.0003535 0.0017243 -0.0000208 0.0001756 + 3 -0.0039800 0.0044635 -0.0010803 0.0008721 + Max gradient component = 5.799E-03 + RMS gradient = 2.710E-03 + Gradient time: CPU 5.95 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1784026397 -0.4262813755 -0.1596972355 + 2 C -0.2076463724 0.1348477960 -0.4968045536 + 3 N -1.0863705235 0.3835566042 0.6440156914 + 4 H 1.6346116531 -0.9092759737 -1.0234890482 + 5 H 1.1333622672 -1.1219325614 0.6797931272 + 6 H 1.8565632300 0.3809683400 0.1140667432 + 7 H -0.7009369663 -0.5176288088 -1.2173719510 + 8 H -0.1095489624 1.1046973199 -0.9840882736 + 9 H -1.2587556559 -0.4842363640 1.1375535889 + 10 H -0.6356844563 1.0036825562 1.3063796515 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149967982 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 159.852 160.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.954772 0.045006 0.063310 0.071906 0.075708 0.081166 + 0.083223 0.114965 0.150021 0.160000 0.166621 0.220440 + 0.291891 0.347068 0.348084 0.348404 0.348532 0.350451 + 0.367992 0.454556 0.454800 1.050824 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00005750 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079871 + Step Taken. Stepsize is 0.089163 + + Maximum Tolerance Cnvgd? + Gradient 0.008537 0.000300 NO + Displacement 0.065490 0.001200 NO + Energy change 0.000237 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.078483 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1792342666 -0.4210237031 -0.1607857001 + 2 C -0.2071637755 0.1360073000 -0.4980242857 + 3 N -1.0853863268 0.3799567502 0.6443463898 + 4 H 1.6405484918 -0.9001786465 -1.0247330046 + 5 H 1.1264622049 -1.1266448688 0.6679461452 + 6 H 1.8544999546 0.3843465285 0.1318292141 + 7 H -0.7172140343 -0.5181213145 -1.2041382389 + 8 H -0.0977439923 1.0974812557 -1.0010676257 + 9 H -1.2592489070 -0.4849430675 1.1435063155 + 10 H -0.6299910288 1.0015172989 1.3014785308 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8645654145 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.531703 + N ( 3) 2.533439 1.461437 + H ( 4) 1.090323 2.182921 3.443152 + H ( 5) 1.089717 2.175393 2.676318 1.783461 + H ( 6) 1.090976 2.169987 2.984229 1.741671 1.760839 + H ( 7) 2.166686 1.089327 2.087820 2.395245 2.697062 3.035287 + H ( 8) 2.154670 1.090623 2.048821 2.648182 3.038260 2.367123 + H ( 9) 2.766128 2.046237 1.013627 3.644517 2.515861 3.387416 + H ( 10) 2.726745 2.041103 1.012692 3.766040 2.831177 2.814547 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742169 + H ( 9) 2.409634 2.907294 + H ( 10) 2.931727 2.365209 1.621877 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22284 Cartesian) + Smallest overlap matrix eigenvalue = 8.42E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0763476692 3.48E-02 + 2 -134.9328321260 1.34E-02 + 3 -135.0982681473 4.00E-03 + 4 -135.1207652881 2.87E-03 + 5 -135.1502297813 2.91E-04 + 6 -135.1505386114 5.88E-05 + 7 -135.1505535938 8.43E-06 + 8 -135.1505539336 2.99E-06 + 9 -135.1505539679 9.03E-07 + 10 -135.1505539719 1.10E-07 + 11 -135.1505539720 2.63E-08 + 12 -135.1505539719 5.27E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.02 s wall 26.09 s + SCF energy in the final basis set = -135.1505539719 + Total energy in the final basis set = -135.1505539719 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.506 + -0.478 -0.472 -0.423 -0.397 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.118 0.143 0.165 0.179 0.220 + 0.259 0.292 0.316 0.345 0.365 0.373 0.417 0.450 + 0.467 0.485 0.506 0.514 0.523 0.534 0.542 0.587 + 0.599 0.612 0.627 0.661 0.767 0.790 0.834 0.883 + 0.885 0.926 0.980 1.013 1.019 1.043 1.096 1.099 + 1.116 1.146 1.187 1.210 1.236 1.243 1.257 1.286 + 1.319 1.327 1.341 1.365 1.400 1.421 1.455 1.499 + 1.562 1.569 1.598 1.625 1.687 1.745 1.829 1.871 + 2.221 2.252 2.319 2.357 2.400 2.453 2.491 2.547 + 2.599 2.657 2.671 2.680 2.796 2.829 2.844 2.861 + 2.880 2.923 2.948 2.974 3.004 3.017 3.034 3.067 + 3.095 3.126 3.154 3.195 3.232 3.265 3.279 3.320 + 3.325 3.339 3.351 3.403 3.428 3.440 3.464 3.497 + 3.500 3.543 3.548 3.608 3.643 3.663 3.684 3.714 + 3.730 3.772 3.811 3.831 3.865 3.888 3.895 3.924 + 3.941 3.975 4.013 4.040 4.060 4.070 4.116 4.116 + 4.148 4.166 4.203 4.246 4.273 4.301 4.324 4.358 + 4.394 4.449 4.467 4.671 4.712 4.744 4.769 4.824 + 4.861 4.888 4.901 4.927 4.952 5.038 5.104 5.124 + 5.153 5.198 5.258 5.311 5.341 5.363 5.378 5.435 + 5.517 5.550 5.671 5.740 5.768 5.797 5.820 5.880 + 6.039 6.077 6.136 6.727 11.931 12.716 13.422 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.506 + -0.478 -0.472 -0.423 -0.397 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.118 0.143 0.165 0.179 0.220 + 0.259 0.292 0.316 0.345 0.365 0.373 0.417 0.450 + 0.467 0.485 0.506 0.514 0.523 0.534 0.542 0.587 + 0.599 0.612 0.627 0.661 0.767 0.790 0.834 0.883 + 0.885 0.926 0.980 1.013 1.019 1.043 1.096 1.099 + 1.116 1.146 1.187 1.210 1.236 1.243 1.257 1.286 + 1.319 1.327 1.341 1.365 1.400 1.421 1.455 1.499 + 1.562 1.569 1.598 1.625 1.687 1.745 1.829 1.871 + 2.221 2.252 2.319 2.357 2.400 2.453 2.491 2.547 + 2.599 2.657 2.671 2.680 2.796 2.829 2.844 2.861 + 2.880 2.923 2.948 2.974 3.004 3.017 3.034 3.067 + 3.095 3.126 3.154 3.195 3.232 3.265 3.279 3.320 + 3.325 3.339 3.351 3.403 3.428 3.440 3.464 3.497 + 3.500 3.543 3.548 3.608 3.643 3.663 3.684 3.714 + 3.730 3.772 3.811 3.831 3.865 3.888 3.895 3.924 + 3.941 3.975 4.013 4.040 4.060 4.070 4.116 4.116 + 4.148 4.166 4.203 4.246 4.273 4.301 4.324 4.358 + 4.394 4.449 4.467 4.671 4.712 4.744 4.769 4.824 + 4.861 4.888 4.901 4.927 4.952 5.038 5.104 5.124 + 5.153 5.198 5.258 5.311 5.341 5.363 5.378 5.435 + 5.517 5.550 5.671 5.740 5.768 5.797 5.820 5.880 + 6.039 6.077 6.136 6.727 11.931 12.716 13.422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322285 0.000000 + 2 C -0.119896 0.000000 + 3 N -0.421854 0.000000 + 4 H 0.098305 0.000000 + 5 H 0.097919 0.000000 + 6 H 0.102980 0.000000 + 7 H 0.110980 0.000000 + 8 H 0.112874 0.000000 + 9 H 0.170605 0.000000 + 10 H 0.170372 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0993 Y -0.4882 Z 0.4158 + Tot 1.2727 + Quadrupole Moments (Debye-Ang) + XX -24.3907 XY 2.1498 YY -20.1654 + XZ -0.2530 YZ 0.0689 ZZ -19.1312 + Octopole Moments (Debye-Ang^2) + XXX 3.0993 XXY -3.4769 XYY -0.5785 + YYY 0.7859 XXZ -0.8643 XYZ 1.1335 + YYZ 1.2938 XZZ -2.2575 YZZ 0.0061 + ZZZ 2.5940 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.9273 XXXY 27.7913 XXYY -36.0286 + XYYY 21.3994 YYYY -53.7620 XXXZ 18.3076 + XXYZ -2.9709 XYYZ 5.1440 YYYZ -4.7711 + XXZZ -36.6496 XYZZ 6.7614 YYZZ -18.0190 + XZZZ 13.8787 YZZZ -2.8756 ZZZZ -70.2749 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0018955 -0.0017137 0.0004453 0.0009188 0.0004306 0.0009554 + 2 -0.0044319 -0.0039562 0.0019401 0.0021064 0.0021720 -0.0000334 + 3 0.0019902 -0.0009908 0.0001973 -0.0004565 0.0020230 -0.0029278 + 7 8 9 10 + 1 0.0016630 -0.0007290 -0.0001525 0.0000777 + 2 0.0011140 0.0012692 -0.0000452 -0.0001349 + 3 -0.0024059 0.0026411 0.0001029 -0.0001736 + Max gradient component = 4.432E-03 + RMS gradient = 1.768E-03 + Gradient time: CPU 5.99 s wall 6.30 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1792342666 -0.4210237031 -0.1607857001 + 2 C -0.2071637755 0.1360073000 -0.4980242857 + 3 N -1.0853863268 0.3799567502 0.6443463898 + 4 H 1.6405484918 -0.9001786465 -1.0247330046 + 5 H 1.1264622049 -1.1266448688 0.6679461452 + 6 H 1.8544999546 0.3843465285 0.1318292141 + 7 H -0.7172140343 -0.5181213145 -1.2041382389 + 8 H -0.0977439923 1.0974812557 -1.0010676257 + 9 H -1.2592489070 -0.4849430675 1.1435063155 + 10 H -0.6299910288 1.0015172989 1.3014785308 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150553972 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 160.000 160.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.941051 0.023150 0.045006 0.071904 0.074715 0.081158 + 0.083261 0.114965 0.146050 0.159774 0.160000 0.206582 + 0.221315 0.291241 0.347381 0.348134 0.348407 0.348536 + 0.356656 0.368651 0.454558 0.457530 1.071168 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000003 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00101080 + Step Taken. Stepsize is 0.203307 + + Maximum Tolerance Cnvgd? + Gradient 0.003727 0.000300 NO + Displacement 0.149409 0.001200 NO + Energy change -0.000586 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.165503 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1814631929 -0.4106606855 -0.1642212335 + 2 C -0.2039668753 0.1433924406 -0.4994936357 + 3 N -1.0803456633 0.3799523161 0.6450968859 + 4 H 1.6475566358 -0.8867269360 -1.0280849131 + 5 H 1.1090191483 -1.1481984005 0.6338925112 + 6 H 1.8475325409 0.3845896997 0.1771318288 + 7 H -0.7325828614 -0.5277498038 -1.1746328793 + 8 H -0.0926411731 1.0871171298 -1.0360599694 + 9 H -1.2377649837 -0.4856498818 1.1480090010 + 10 H -0.6342731080 1.0123316543 1.2987201445 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9257049583 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.529313 + N ( 3) 2.529001 1.460852 + H ( 4) 1.090937 2.183734 3.441724 + H ( 5) 1.089126 2.162569 2.669960 1.766510 + H ( 6) 1.092059 2.173626 2.965044 1.763174 1.761667 + H ( 7) 2.167536 1.088889 2.063075 2.411515 2.654660 3.052315 + H ( 8) 2.150996 1.091290 2.074110 2.631428 3.037987 2.393669 + H ( 9) 2.753223 2.044186 1.013395 3.636114 2.492124 3.349475 + H ( 10) 2.731667 2.042986 1.012970 3.771895 2.854637 2.794885 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742562 + H ( 9) 2.377319 2.924904 + H ( 10) 2.915303 2.397948 1.621994 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.48E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0791576859 3.48E-02 + 2 -134.9335204910 1.34E-02 + 3 -135.0988545269 4.00E-03 + 4 -135.1213626427 2.87E-03 + 5 -135.1508724159 2.91E-04 + 6 -135.1511801971 5.88E-05 + 7 -135.1511952013 8.40E-06 + 8 -135.1511955395 2.98E-06 + 9 -135.1511955736 9.02E-07 + 10 -135.1511955777 1.09E-07 + 11 -135.1511955777 2.63E-08 + 12 -135.1511955776 5.41E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 25.38 s + SCF energy in the final basis set = -135.1511955776 + Total energy in the final basis set = -135.1511955776 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.823 -0.695 -0.569 -0.505 + -0.478 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.178 0.219 + 0.259 0.292 0.311 0.346 0.366 0.372 0.418 0.450 + 0.468 0.486 0.505 0.514 0.525 0.533 0.546 0.587 + 0.599 0.615 0.627 0.665 0.763 0.786 0.829 0.878 + 0.884 0.930 0.981 1.011 1.019 1.043 1.096 1.098 + 1.120 1.152 1.189 1.210 1.232 1.239 1.253 1.291 + 1.312 1.327 1.343 1.368 1.406 1.422 1.458 1.494 + 1.566 1.569 1.600 1.625 1.688 1.747 1.838 1.869 + 2.227 2.254 2.325 2.349 2.405 2.446 2.491 2.550 + 2.603 2.656 2.674 2.682 2.796 2.823 2.844 2.861 + 2.882 2.919 2.947 2.977 3.001 3.013 3.042 3.072 + 3.099 3.129 3.149 3.202 3.227 3.266 3.269 3.315 + 3.331 3.338 3.355 3.403 3.428 3.440 3.469 3.495 + 3.501 3.538 3.551 3.610 3.647 3.662 3.684 3.727 + 3.736 3.781 3.807 3.822 3.858 3.890 3.900 3.924 + 3.945 3.969 4.006 4.040 4.067 4.071 4.104 4.117 + 4.159 4.173 4.202 4.249 4.271 4.311 4.323 4.355 + 4.389 4.456 4.472 4.679 4.705 4.743 4.771 4.818 + 4.856 4.882 4.899 4.925 4.960 5.037 5.108 5.121 + 5.161 5.214 5.267 5.304 5.328 5.361 5.380 5.442 + 5.516 5.551 5.672 5.751 5.764 5.801 5.815 5.881 + 6.043 6.078 6.135 6.727 11.989 12.750 13.410 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.823 -0.695 -0.569 -0.505 + -0.478 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.178 0.219 + 0.259 0.292 0.311 0.346 0.366 0.372 0.418 0.450 + 0.468 0.486 0.505 0.514 0.525 0.533 0.546 0.587 + 0.599 0.615 0.627 0.665 0.763 0.786 0.829 0.878 + 0.884 0.930 0.981 1.011 1.019 1.043 1.096 1.098 + 1.120 1.152 1.189 1.210 1.232 1.239 1.253 1.291 + 1.312 1.327 1.343 1.368 1.406 1.422 1.458 1.494 + 1.566 1.569 1.600 1.625 1.688 1.747 1.838 1.869 + 2.227 2.254 2.325 2.349 2.405 2.446 2.491 2.550 + 2.603 2.656 2.674 2.682 2.796 2.823 2.844 2.861 + 2.882 2.919 2.947 2.977 3.001 3.013 3.042 3.072 + 3.099 3.129 3.149 3.202 3.227 3.266 3.269 3.315 + 3.331 3.338 3.355 3.403 3.428 3.440 3.469 3.495 + 3.501 3.538 3.551 3.610 3.647 3.662 3.684 3.727 + 3.736 3.781 3.807 3.822 3.858 3.890 3.900 3.924 + 3.945 3.969 4.006 4.040 4.067 4.071 4.104 4.117 + 4.159 4.173 4.202 4.249 4.271 4.311 4.323 4.355 + 4.389 4.456 4.472 4.679 4.705 4.743 4.771 4.818 + 4.856 4.882 4.899 4.925 4.960 5.037 5.108 5.121 + 5.161 5.214 5.267 5.304 5.328 5.361 5.380 5.442 + 5.516 5.551 5.672 5.751 5.764 5.801 5.815 5.881 + 6.043 6.078 6.135 6.727 11.989 12.750 13.410 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321330 0.000000 + 2 C -0.119906 0.000000 + 3 N -0.421348 0.000000 + 4 H 0.098911 0.000000 + 5 H 0.096223 0.000000 + 6 H 0.103274 0.000000 + 7 H 0.110716 0.000000 + 8 H 0.112871 0.000000 + 9 H 0.171473 0.000000 + 10 H 0.169116 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0993 Y -0.4864 Z 0.4155 + Tot 1.2719 + Quadrupole Moments (Debye-Ang) + XX -24.4281 XY 2.1224 YY -20.0933 + XZ -0.2328 YZ 0.0750 ZZ -19.1730 + Octopole Moments (Debye-Ang^2) + XXX 2.9633 XXY -3.4990 XYY -0.6238 + YYY 0.4798 XXZ -0.8344 XYZ 1.1718 + YYZ 1.3138 XZZ -2.3096 YZZ 0.0321 + ZZZ 2.6395 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.6746 XXXY 27.4154 XXYY -35.8278 + XYYY 21.0325 YYYY -53.4899 XXXZ 18.6013 + XXYZ -2.7544 XYYZ 5.0701 YYYZ -4.6597 + XXZZ -36.6496 XYZZ 6.7276 YYZZ -17.9547 + XZZZ 13.7535 YZZZ -2.9824 ZZZZ -70.4845 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009446 0.0000028 -0.0008325 -0.0001203 0.0002330 0.0010617 + 2 -0.0008344 -0.0002700 -0.0025198 -0.0009436 0.0017747 0.0009126 + 3 0.0004531 0.0001467 -0.0004264 0.0000958 0.0003691 -0.0008867 + 7 8 9 10 + 1 -0.0006892 0.0013476 -0.0002762 0.0002177 + 2 0.0014463 0.0003189 0.0001244 -0.0000092 + 3 0.0000414 0.0001447 0.0003732 -0.0003107 + Max gradient component = 2.520E-03 + RMS gradient = 8.366E-04 + Gradient time: CPU 6.01 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1814631929 -0.4106606855 -0.1642212335 + 2 C -0.2039668753 0.1433924406 -0.4994936357 + 3 N -1.0803456633 0.3799523161 0.6450968859 + 4 H 1.6475566358 -0.8867269360 -1.0280849131 + 5 H 1.1090191483 -1.1481984005 0.6338925112 + 6 H 1.8475325409 0.3845896997 0.1771318288 + 7 H -0.7325828614 -0.5277498038 -1.1746328793 + 8 H -0.0926411731 1.0871171298 -1.0360599694 + 9 H -1.2377649837 -0.4856498818 1.1480090010 + 10 H -0.6342731080 1.0123316543 1.2987201445 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151195578 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 160.000 160.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.918388 0.015224 0.045007 0.071907 0.074581 0.081158 + 0.083289 0.114991 0.154497 0.159843 0.160000 0.160296 + 0.215793 0.224609 0.291580 0.347374 0.348145 0.348415 + 0.348559 0.364061 0.368719 0.454559 0.457554 1.109327 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000231 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00025666 + Step Taken. Stepsize is 0.113589 + + Maximum Tolerance Cnvgd? + Gradient 0.002736 0.000300 NO + Displacement 0.077907 0.001200 NO + Energy change -0.000642 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.103123 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1830045543 -0.4048184107 -0.1658409313 + 2 C -0.2021258820 0.1488488017 -0.5004323421 + 3 N -1.0774375901 0.3821801730 0.6458927267 + 4 H 1.6491150778 -0.8788758709 -1.0304715898 + 5 H 1.0969487108 -1.1642219162 0.6118203723 + 6 H 1.8450019391 0.3788227027 0.2052669566 + 7 H -0.7281761572 -0.5386061360 -1.1623985126 + 8 H -0.1026818552 1.0850740894 -1.0517058965 + 9 H -1.2209643890 -0.4836218424 1.1525666278 + 10 H -0.6386875555 1.0236159422 1.2956603293 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9427729351 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528753 + N ( 3) 2.527425 1.461053 + H ( 4) 1.090677 2.182717 3.440138 + H ( 5) 1.090347 2.156120 2.668422 1.755971 + H ( 6) 1.090896 2.177529 2.955472 1.774043 1.762344 + H ( 7) 2.159546 1.089735 2.059065 2.405141 2.621131 3.055066 + H ( 8) 2.158130 1.091013 2.079916 2.631795 3.043972 2.423271 + H ( 9) 2.742895 2.042170 1.013376 3.627566 2.475549 3.322851 + H ( 10) 2.737695 2.044933 1.012985 3.776825 2.875188 2.788087 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743512 + H ( 9) 2.367473 2.927487 + H ( 10) 2.913863 2.408570 1.622124 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0796250769 3.48E-02 + 2 -134.9336477597 1.34E-02 + 3 -135.0990063200 4.00E-03 + 4 -135.1215103653 2.87E-03 + 5 -135.1510381630 2.91E-04 + 6 -135.1513465532 5.88E-05 + 7 -135.1513615548 8.41E-06 + 8 -135.1513618931 3.00E-06 + 9 -135.1513619277 9.01E-07 + 10 -135.1513619318 1.09E-07 + 11 -135.1513619318 2.67E-08 + 12 -135.1513619318 5.70E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.78 s + SCF energy in the final basis set = -135.1513619318 + Total energy in the final basis set = -135.1513619318 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.219 + 0.259 0.293 0.309 0.346 0.366 0.373 0.418 0.450 + 0.468 0.486 0.505 0.514 0.526 0.533 0.548 0.587 + 0.598 0.616 0.628 0.667 0.763 0.784 0.828 0.874 + 0.884 0.931 0.980 1.009 1.020 1.045 1.094 1.098 + 1.123 1.154 1.191 1.208 1.227 1.239 1.251 1.293 + 1.310 1.328 1.343 1.369 1.409 1.424 1.459 1.492 + 1.565 1.569 1.601 1.625 1.689 1.747 1.844 1.867 + 2.231 2.254 2.327 2.345 2.410 2.442 2.490 2.551 + 2.605 2.657 2.675 2.682 2.795 2.819 2.841 2.859 + 2.884 2.919 2.948 2.978 2.999 3.011 3.048 3.074 + 3.100 3.129 3.147 3.206 3.225 3.264 3.267 3.314 + 3.332 3.336 3.357 3.404 3.428 3.439 3.473 3.496 + 3.501 3.533 3.553 3.608 3.650 3.661 3.683 3.729 + 3.743 3.788 3.802 3.819 3.853 3.892 3.900 3.928 + 3.941 3.966 4.003 4.041 4.065 4.075 4.102 4.119 + 4.166 4.178 4.200 4.249 4.268 4.315 4.323 4.354 + 4.386 4.459 4.473 4.683 4.702 4.740 4.771 4.818 + 4.850 4.883 4.896 4.925 4.962 5.035 5.109 5.121 + 5.165 5.220 5.270 5.301 5.326 5.360 5.384 5.441 + 5.517 5.552 5.673 5.751 5.765 5.797 5.819 5.882 + 6.043 6.077 6.136 6.727 12.010 12.768 13.401 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.219 + 0.259 0.293 0.309 0.346 0.366 0.373 0.418 0.450 + 0.468 0.486 0.505 0.514 0.526 0.533 0.548 0.587 + 0.598 0.616 0.628 0.667 0.763 0.784 0.828 0.874 + 0.884 0.931 0.980 1.009 1.020 1.045 1.094 1.098 + 1.123 1.154 1.191 1.208 1.227 1.239 1.251 1.293 + 1.310 1.328 1.343 1.369 1.409 1.424 1.459 1.492 + 1.565 1.569 1.601 1.625 1.689 1.747 1.844 1.867 + 2.231 2.254 2.327 2.345 2.410 2.442 2.490 2.551 + 2.605 2.657 2.675 2.682 2.795 2.819 2.841 2.859 + 2.884 2.919 2.948 2.978 2.999 3.011 3.048 3.074 + 3.100 3.129 3.147 3.206 3.225 3.264 3.267 3.314 + 3.332 3.336 3.357 3.404 3.428 3.439 3.473 3.496 + 3.501 3.533 3.553 3.608 3.650 3.661 3.683 3.729 + 3.743 3.788 3.802 3.819 3.853 3.892 3.900 3.928 + 3.941 3.966 4.003 4.041 4.065 4.075 4.102 4.119 + 4.166 4.178 4.200 4.249 4.268 4.315 4.323 4.354 + 4.386 4.459 4.473 4.683 4.702 4.740 4.771 4.818 + 4.850 4.883 4.896 4.925 4.962 5.035 5.109 5.121 + 5.165 5.220 5.270 5.301 5.326 5.360 5.384 5.441 + 5.517 5.552 5.673 5.751 5.765 5.797 5.819 5.882 + 6.043 6.077 6.136 6.727 12.010 12.768 13.401 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320811 0.000000 + 2 C -0.120341 0.000000 + 3 N -0.420790 0.000000 + 4 H 0.099172 0.000000 + 5 H 0.094892 0.000000 + 6 H 0.104014 0.000000 + 7 H 0.110319 0.000000 + 8 H 0.113262 0.000000 + 9 H 0.171345 0.000000 + 10 H 0.168937 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1044 Y -0.4795 Z 0.4154 + Tot 1.2736 + Quadrupole Moments (Debye-Ang) + XX -24.4846 XY 2.0743 YY -20.0273 + XZ -0.2139 YZ 0.0948 ZZ -19.1919 + Octopole Moments (Debye-Ang^2) + XXX 2.9540 XXY -3.4927 XYY -0.6761 + YYY 0.3035 XXZ -0.8055 XYZ 1.1958 + YYZ 1.3238 XZZ -2.3323 YZZ 0.0342 + ZZZ 2.6483 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.4979 XXXY 27.2963 XXYY -35.7437 + XYYY 20.8958 YYYY -53.4416 XXXZ 18.7931 + XXYZ -2.6434 XYYZ 5.0373 YYYZ -4.6189 + XXZZ -36.6755 XYZZ 6.7191 YYZZ -17.9248 + XZZZ 13.6810 YZZZ -3.0498 ZZZZ -70.6187 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005829 0.0007622 -0.0009319 -0.0010291 0.0001313 0.0003768 + 2 0.0016953 0.0020378 -0.0032037 -0.0025652 0.0007219 0.0006072 + 3 -0.0006974 0.0004576 -0.0002927 0.0006806 0.0000283 -0.0001230 + 7 8 9 10 + 1 -0.0007800 0.0010429 -0.0002035 0.0000484 + 2 0.0006554 0.0000318 0.0000298 -0.0000102 + 3 0.0004049 -0.0004966 0.0002647 -0.0002264 + Max gradient component = 3.204E-03 + RMS gradient = 1.028E-03 + Gradient time: CPU 6.09 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1830045543 -0.4048184107 -0.1658409313 + 2 C -0.2021258820 0.1488488017 -0.5004323421 + 3 N -1.0774375901 0.3821801730 0.6458927267 + 4 H 1.6491150778 -0.8788758709 -1.0304715898 + 5 H 1.0969487108 -1.1642219162 0.6118203723 + 6 H 1.8450019391 0.3788227027 0.2052669566 + 7 H -0.7281761572 -0.5386061360 -1.1623985126 + 8 H -0.1026818552 1.0850740894 -1.0517058965 + 9 H -1.2209643890 -0.4836218424 1.1525666278 + 10 H -0.6386875555 1.0236159422 1.2956603293 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151361932 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 160.000 160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013233 0.045013 0.071915 0.074307 0.081164 0.083191 + 0.114968 0.145629 0.159887 0.159978 0.160000 0.160216 + 0.198093 0.221334 0.291473 0.347397 0.348145 0.348505 + 0.348595 0.353304 0.368552 0.454559 0.457217 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00006628 + Step Taken. Stepsize is 0.047609 + + Maximum Tolerance Cnvgd? + Gradient 0.001699 0.000300 NO + Displacement 0.027504 0.001200 NO + Energy change -0.000166 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.053582 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1840576553 -0.4023862833 -0.1665283913 + 2 C -0.2013618454 0.1512257016 -0.5003016268 + 3 N -1.0770408096 0.3840303510 0.6460501071 + 4 H 1.6488707136 -0.8754904676 -1.0321204874 + 5 H 1.0910717263 -1.1720804387 0.6013317013 + 6 H 1.8462931613 0.3733564471 0.2175704726 + 7 H -0.7203932444 -0.5454494939 -1.1591077017 + 8 H -0.1128779658 1.0857471904 -1.0549851828 + 9 H -1.2127145436 -0.4813609300 1.1553703394 + 10 H -0.6419079947 1.0308054563 1.2930785100 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9421899519 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528816 + N ( 3) 2.528102 1.461210 + H ( 4) 1.090472 2.181820 3.439948 + H ( 5) 1.091185 2.152933 2.669118 1.751363 + H ( 6) 1.089892 2.181186 2.954588 1.777729 1.762387 + H ( 7) 2.152351 1.090310 2.061486 2.395509 2.602541 3.054067 + H ( 8) 2.164703 1.090336 2.077387 2.636425 3.048059 2.442386 + H ( 9) 2.738279 2.040649 1.013270 3.623413 2.468093 3.311727 + H ( 10) 2.742014 2.045472 1.013067 3.779971 2.886943 2.789283 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743766 + H ( 9) 2.367128 2.924233 + H ( 10) 2.916154 2.407549 1.622169 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0798022223 3.48E-02 + 2 -134.9336675471 1.34E-02 + 3 -135.0990587020 4.00E-03 + 4 -135.1215571044 2.87E-03 + 5 -135.1510749089 2.91E-04 + 6 -135.1513842432 5.88E-05 + 7 -135.1513992260 8.41E-06 + 8 -135.1513995646 3.01E-06 + 9 -135.1513995995 9.01E-07 + 10 -135.1513996036 1.10E-07 + 11 -135.1513996037 2.70E-08 + 12 -135.1513996035 5.94E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 25.36 s + SCF energy in the final basis set = -135.1513996035 + Total energy in the final basis set = -135.1513996035 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.373 0.418 0.450 + 0.468 0.485 0.504 0.513 0.526 0.533 0.549 0.586 + 0.598 0.616 0.629 0.668 0.763 0.782 0.828 0.872 + 0.884 0.932 0.980 1.009 1.021 1.045 1.094 1.099 + 1.124 1.154 1.192 1.206 1.226 1.239 1.250 1.294 + 1.309 1.328 1.342 1.369 1.410 1.425 1.459 1.492 + 1.565 1.569 1.601 1.625 1.689 1.748 1.847 1.865 + 2.233 2.253 2.327 2.344 2.411 2.440 2.490 2.551 + 2.605 2.659 2.675 2.680 2.795 2.818 2.839 2.858 + 2.886 2.919 2.949 2.978 2.997 3.010 3.049 3.075 + 3.100 3.129 3.146 3.208 3.224 3.263 3.267 3.314 + 3.330 3.337 3.357 3.404 3.428 3.439 3.474 3.496 + 3.503 3.531 3.555 3.606 3.651 3.660 3.682 3.729 + 3.746 3.790 3.798 3.818 3.851 3.894 3.899 3.931 + 3.937 3.965 4.001 4.041 4.064 4.077 4.102 4.120 + 4.167 4.182 4.198 4.249 4.268 4.317 4.322 4.353 + 4.384 4.461 4.474 4.685 4.703 4.739 4.770 4.819 + 4.848 4.883 4.895 4.926 4.963 5.035 5.109 5.121 + 5.167 5.222 5.270 5.302 5.327 5.359 5.386 5.440 + 5.518 5.553 5.673 5.751 5.766 5.796 5.821 5.882 + 6.043 6.076 6.137 6.727 12.016 12.775 13.397 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.373 0.418 0.450 + 0.468 0.485 0.504 0.513 0.526 0.533 0.549 0.586 + 0.598 0.616 0.629 0.668 0.763 0.782 0.828 0.872 + 0.884 0.932 0.980 1.009 1.021 1.045 1.094 1.099 + 1.124 1.154 1.192 1.206 1.226 1.239 1.250 1.294 + 1.309 1.328 1.342 1.369 1.410 1.425 1.459 1.492 + 1.565 1.569 1.601 1.625 1.689 1.748 1.847 1.865 + 2.233 2.253 2.327 2.344 2.411 2.440 2.490 2.551 + 2.605 2.659 2.675 2.680 2.795 2.818 2.839 2.858 + 2.886 2.919 2.949 2.978 2.997 3.010 3.049 3.075 + 3.100 3.129 3.146 3.208 3.224 3.263 3.267 3.314 + 3.330 3.337 3.357 3.404 3.428 3.439 3.474 3.496 + 3.503 3.531 3.555 3.606 3.651 3.660 3.682 3.729 + 3.746 3.790 3.798 3.818 3.851 3.894 3.899 3.931 + 3.937 3.965 4.001 4.041 4.064 4.077 4.102 4.120 + 4.167 4.182 4.198 4.249 4.268 4.317 4.322 4.353 + 4.384 4.461 4.474 4.685 4.703 4.739 4.770 4.819 + 4.848 4.883 4.895 4.926 4.963 5.035 5.109 5.121 + 5.167 5.222 5.270 5.302 5.327 5.359 5.386 5.440 + 5.518 5.553 5.673 5.751 5.766 5.796 5.821 5.882 + 6.043 6.076 6.137 6.727 12.016 12.775 13.397 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320678 0.000000 + 2 C -0.120694 0.000000 + 3 N -0.420347 0.000000 + 4 H 0.099258 0.000000 + 5 H 0.094276 0.000000 + 6 H 0.104523 0.000000 + 7 H 0.110064 0.000000 + 8 H 0.113569 0.000000 + 9 H 0.170957 0.000000 + 10 H 0.169071 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1094 Y -0.4740 Z 0.4164 + Tot 1.2762 + Quadrupole Moments (Debye-Ang) + XX -24.5194 XY 2.0395 YY -19.9902 + XZ -0.2043 YZ 0.1117 ZZ -19.2003 + Octopole Moments (Debye-Ang^2) + XXX 3.0016 XXY -3.4793 XYY -0.7109 + YYY 0.2385 XXZ -0.7880 XYZ 1.2062 + YYZ 1.3275 XZZ -2.3387 YZZ 0.0276 + ZZZ 2.6429 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.5072 XXXY 27.3039 XXYY -35.7427 + XYYY 20.8772 YYYY -53.4544 XXXZ 18.8915 + XXYZ -2.6039 XYYZ 5.0309 YYYZ -4.6177 + XXZZ -36.7014 XYZZ 6.7203 YYZZ -17.9090 + XZZZ 13.6652 YZZZ -3.0877 ZZZZ -70.6408 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014717 0.0009549 -0.0009425 -0.0014348 0.0000359 -0.0000105 + 2 0.0028327 0.0028552 -0.0027517 -0.0031911 0.0001308 0.0001527 + 3 -0.0012142 0.0005758 -0.0001691 0.0009617 -0.0000183 0.0000426 + 7 8 9 10 + 1 -0.0002192 0.0002387 -0.0000753 -0.0000189 + 2 0.0000064 -0.0000723 0.0000197 0.0000177 + 3 0.0001905 -0.0002659 0.0000049 -0.0001080 + Max gradient component = 3.191E-03 + RMS gradient = 1.197E-03 + Gradient time: CPU 6.02 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1840576553 -0.4023862833 -0.1665283913 + 2 C -0.2013618454 0.1512257016 -0.5003016268 + 3 N -1.0770408096 0.3840303510 0.6460501071 + 4 H 1.6488707136 -0.8754904676 -1.0321204874 + 5 H 1.0910717263 -1.1720804387 0.6013317013 + 6 H 1.8462931613 0.3733564471 0.2175704726 + 7 H -0.7203932444 -0.5454494939 -1.1591077017 + 8 H -0.1128779658 1.0857471904 -1.0549851828 + 9 H -1.2127145436 -0.4813609300 1.1553703394 + 10 H -0.6419079947 1.0308054563 1.2930785100 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151399604 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 160.000 160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014382 0.045015 0.071732 0.073904 0.081153 0.082929 + 0.114962 0.123948 0.159426 0.159927 0.160021 0.160121 + 0.190753 0.220432 0.291569 0.346966 0.347575 0.348203 + 0.348510 0.350437 0.368510 0.454583 0.456749 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000343 + Step Taken. Stepsize is 0.005428 + + Maximum Tolerance Cnvgd? + Gradient 0.000442 0.000300 NO + Displacement 0.004179 0.001200 NO + Energy change -0.000038 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.008682 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1841223415 -0.4023207895 -0.1665035347 + 2 C -0.2013122636 0.1512766607 -0.5001985879 + 3 N -1.0773197147 0.3842144829 0.6459214131 + 4 H 1.6483919758 -0.8752521223 -1.0324331556 + 5 H 1.0905127235 -1.1727965825 0.6007615294 + 6 H 1.8472259284 0.3721694198 0.2181546493 + 7 H -0.7181256881 -0.5463010813 -1.1599087191 + 8 H -0.1151148218 1.0863228440 -1.0539631288 + 9 H -1.2117915522 -0.4808306623 1.1561430459 + 10 H -0.6425920759 1.0319153634 1.2923842290 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9406924928 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528807 + N ( 3) 2.528397 1.461246 + H ( 4) 1.090433 2.181385 3.439860 + H ( 5) 1.091371 2.152695 2.669423 1.751310 + H ( 6) 1.089726 2.182048 2.955689 1.777517 1.762363 + H ( 7) 2.150844 1.090380 2.062984 2.392669 2.600698 3.053469 + H ( 8) 2.166024 1.090136 2.075669 2.637839 3.048815 2.445216 + H ( 9) 2.737875 2.040612 1.013268 3.622994 2.467361 3.311347 + H ( 10) 2.742676 2.045386 1.013123 3.780300 2.888382 2.790775 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743648 + H ( 9) 2.368985 2.922882 + H ( 10) 2.917227 2.405522 1.622020 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0798330998 3.48E-02 + 2 -134.9336682459 1.34E-02 + 3 -135.0990630968 4.00E-03 + 4 -135.1215610201 2.87E-03 + 5 -135.1510766078 2.91E-04 + 6 -135.1513861710 5.88E-05 + 7 -135.1514011524 8.41E-06 + 8 -135.1514014910 3.02E-06 + 9 -135.1514015260 9.01E-07 + 10 -135.1514015300 1.10E-07 + 11 -135.1514015301 2.70E-08 + 12 -135.1514015300 5.95E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.52 s + SCF energy in the final basis set = -135.1514015300 + Total energy in the final basis set = -135.1514015300 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.374 0.418 0.450 + 0.468 0.485 0.504 0.513 0.526 0.533 0.549 0.586 + 0.598 0.616 0.629 0.668 0.763 0.782 0.829 0.872 + 0.884 0.932 0.980 1.009 1.021 1.045 1.094 1.099 + 1.124 1.154 1.193 1.206 1.226 1.239 1.250 1.294 + 1.309 1.328 1.342 1.369 1.410 1.425 1.459 1.492 + 1.565 1.569 1.601 1.625 1.689 1.747 1.847 1.865 + 2.233 2.253 2.327 2.344 2.411 2.439 2.490 2.551 + 2.605 2.659 2.675 2.680 2.795 2.818 2.839 2.858 + 2.886 2.919 2.949 2.978 2.997 3.009 3.049 3.075 + 3.100 3.129 3.147 3.208 3.224 3.263 3.267 3.315 + 3.330 3.337 3.356 3.404 3.428 3.439 3.474 3.495 + 3.503 3.531 3.556 3.605 3.651 3.660 3.682 3.729 + 3.746 3.790 3.798 3.818 3.851 3.894 3.898 3.932 + 3.936 3.965 4.001 4.042 4.064 4.077 4.103 4.120 + 4.167 4.183 4.198 4.249 4.268 4.317 4.322 4.353 + 4.384 4.461 4.474 4.685 4.703 4.739 4.770 4.819 + 4.848 4.883 4.895 4.926 4.963 5.035 5.109 5.121 + 5.167 5.222 5.270 5.302 5.327 5.359 5.386 5.439 + 5.518 5.553 5.673 5.750 5.767 5.796 5.821 5.882 + 6.043 6.076 6.136 6.727 12.016 12.774 13.396 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.374 0.418 0.450 + 0.468 0.485 0.504 0.513 0.526 0.533 0.549 0.586 + 0.598 0.616 0.629 0.668 0.763 0.782 0.829 0.872 + 0.884 0.932 0.980 1.009 1.021 1.045 1.094 1.099 + 1.124 1.154 1.193 1.206 1.226 1.239 1.250 1.294 + 1.309 1.328 1.342 1.369 1.410 1.425 1.459 1.492 + 1.565 1.569 1.601 1.625 1.689 1.747 1.847 1.865 + 2.233 2.253 2.327 2.344 2.411 2.439 2.490 2.551 + 2.605 2.659 2.675 2.680 2.795 2.818 2.839 2.858 + 2.886 2.919 2.949 2.978 2.997 3.009 3.049 3.075 + 3.100 3.129 3.147 3.208 3.224 3.263 3.267 3.315 + 3.330 3.337 3.356 3.404 3.428 3.439 3.474 3.495 + 3.503 3.531 3.556 3.605 3.651 3.660 3.682 3.729 + 3.746 3.790 3.798 3.818 3.851 3.894 3.898 3.932 + 3.936 3.965 4.001 4.042 4.064 4.077 4.103 4.120 + 4.167 4.183 4.198 4.249 4.268 4.317 4.322 4.353 + 4.384 4.461 4.474 4.685 4.703 4.739 4.770 4.819 + 4.848 4.883 4.895 4.926 4.963 5.035 5.109 5.121 + 5.167 5.222 5.270 5.302 5.327 5.359 5.386 5.439 + 5.518 5.553 5.673 5.750 5.767 5.796 5.821 5.882 + 6.043 6.076 6.136 6.727 12.016 12.774 13.396 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320671 0.000000 + 2 C -0.120735 0.000000 + 3 N -0.420258 0.000000 + 4 H 0.099231 0.000000 + 5 H 0.094222 0.000000 + 6 H 0.104608 0.000000 + 7 H 0.110027 0.000000 + 8 H 0.113638 0.000000 + 9 H 0.170816 0.000000 + 10 H 0.169121 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1109 Y -0.4724 Z 0.4168 + Tot 1.2771 + Quadrupole Moments (Debye-Ang) + XX -24.5254 XY 2.0328 YY -19.9856 + XZ -0.2035 YZ 0.1144 ZZ -19.1997 + Octopole Moments (Debye-Ang^2) + XXX 3.0255 XXY -3.4713 XYY -0.7170 + YYY 0.2438 XXZ -0.7853 XYZ 1.2055 + YYZ 1.3285 XZZ -2.3391 YZZ 0.0246 + ZZZ 2.6410 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.5294 XXXY 27.3187 XXYY -35.7515 + XYYY 20.8846 YYYY -53.4608 XXXZ 18.9009 + XXYZ -2.6036 XYYZ 5.0326 YYYZ -4.6206 + XXZZ -36.7056 XYZZ 6.7213 YYZZ -17.9069 + XZZZ 13.6646 YZZZ -3.0907 ZZZZ -70.6308 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0015049 0.0009530 -0.0009227 -0.0014646 0.0000196 -0.0000223 + 2 0.0029225 0.0028055 -0.0025186 -0.0031762 0.0000459 0.0000348 + 3 -0.0012590 0.0005444 -0.0001981 0.0009728 0.0000525 0.0000059 + 7 8 9 10 + 1 0.0000017 -0.0000107 -0.0000468 -0.0000121 + 2 -0.0000950 -0.0000769 0.0000316 0.0000265 + 3 0.0000559 -0.0000994 -0.0000254 -0.0000496 + Max gradient component = 3.176E-03 + RMS gradient = 1.182E-03 + Gradient time: CPU 5.96 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1841223415 -0.4023207895 -0.1665035347 + 2 C -0.2013122636 0.1512766607 -0.5001985879 + 3 N -1.0773197147 0.3842144829 0.6459214131 + 4 H 1.6483919758 -0.8752521223 -1.0324331556 + 5 H 1.0905127235 -1.1727965825 0.6007615294 + 6 H 1.8472259284 0.3721694198 0.2181546493 + 7 H -0.7181256881 -0.5463010813 -1.1599087191 + 8 H -0.1151148218 1.0863228440 -1.0539631288 + 9 H -1.2117915522 -0.4808306623 1.1561430459 + 10 H -0.6425920759 1.0319153634 1.2923842290 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151401530 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 160.000 160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014395 0.040753 0.070449 0.074084 0.081162 0.082262 + 0.114801 0.121224 0.159229 0.159968 0.160012 0.160122 + 0.193175 0.220148 0.291661 0.346998 0.347835 0.348304 + 0.348512 0.351032 0.368510 0.454384 0.456867 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002442 + + Maximum Tolerance Cnvgd? + Gradient 0.000056 0.000300 YES + Displacement 0.001622 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002106 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1840740714 -0.4024093573 -0.1664504358 + 2 C -0.2013138572 0.1512068329 -0.5001749627 + 3 N -1.0774707734 0.3841027576 0.6458431061 + 4 H 1.6482768804 -0.8752492986 -1.0324694613 + 5 H 1.0904360001 -1.1728817652 0.6008410549 + 6 H 1.8473916321 0.3719794232 0.2180274244 + 7 H -0.7178072318 -0.5462415441 -1.1602752024 + 8 H -0.1153145247 1.0865000184 -1.0535219885 + 9 H -1.2113792547 -0.4807954263 1.1564851078 + 10 H -0.6428960891 1.0321858922 1.2920530979 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9407509694 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528778 + N ( 3) 2.528440 1.461249 + H ( 4) 1.090436 2.181269 3.439826 + H ( 5) 1.091390 2.152688 2.669465 1.751421 + H ( 6) 1.089721 2.182143 2.956010 1.777349 1.762420 + H ( 7) 2.150704 1.090382 2.063241 2.392266 2.600760 3.053374 + H ( 8) 2.166139 1.090120 2.075319 2.638022 3.048862 2.445321 + H ( 9) 2.737608 2.040633 1.013280 3.622810 2.466998 3.311194 + H ( 10) 2.742830 2.045287 1.013141 3.780369 2.888691 2.791225 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743628 + H ( 9) 2.369657 2.922654 + H ( 10) 2.917355 2.404790 1.621932 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0798593090 3.48E-02 + 2 -134.9336664009 1.34E-02 + 3 -135.0990620012 4.00E-03 + 4 -135.1215610924 2.87E-03 + 5 -135.1510767270 2.91E-04 + 6 -135.1513863394 5.88E-05 + 7 -135.1514013217 8.42E-06 + 8 -135.1514016604 3.02E-06 + 9 -135.1514016954 9.01E-07 + 10 -135.1514016994 1.10E-07 + 11 -135.1514016995 2.70E-08 + 12 -135.1514016994 5.94E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 26.12 s + SCF energy in the final basis set = -135.1514016994 + Total energy in the final basis set = -135.1514016994 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.374 0.418 0.450 + 0.468 0.485 0.504 0.513 0.526 0.533 0.549 0.586 + 0.598 0.616 0.629 0.668 0.763 0.782 0.829 0.872 + 0.884 0.932 0.980 1.009 1.021 1.045 1.094 1.099 + 1.124 1.154 1.193 1.206 1.226 1.240 1.250 1.294 + 1.309 1.328 1.342 1.369 1.410 1.425 1.459 1.492 + 1.565 1.569 1.601 1.625 1.689 1.747 1.847 1.865 + 2.233 2.253 2.327 2.344 2.411 2.439 2.490 2.550 + 2.605 2.659 2.675 2.680 2.795 2.818 2.839 2.858 + 2.886 2.919 2.949 2.978 2.997 3.009 3.049 3.075 + 3.100 3.129 3.147 3.209 3.225 3.263 3.267 3.315 + 3.330 3.337 3.356 3.404 3.428 3.439 3.474 3.495 + 3.503 3.531 3.556 3.606 3.650 3.660 3.682 3.728 + 3.746 3.790 3.798 3.818 3.851 3.894 3.898 3.932 + 3.936 3.965 4.001 4.042 4.064 4.077 4.103 4.120 + 4.167 4.183 4.198 4.249 4.268 4.317 4.322 4.353 + 4.384 4.461 4.474 4.685 4.703 4.740 4.770 4.819 + 4.848 4.883 4.895 4.926 4.962 5.035 5.109 5.121 + 5.167 5.222 5.270 5.302 5.327 5.359 5.386 5.439 + 5.518 5.553 5.673 5.750 5.767 5.796 5.820 5.882 + 6.043 6.076 6.136 6.727 12.015 12.774 13.396 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.374 0.418 0.450 + 0.468 0.485 0.504 0.513 0.526 0.533 0.549 0.586 + 0.598 0.616 0.629 0.668 0.763 0.782 0.829 0.872 + 0.884 0.932 0.980 1.009 1.021 1.045 1.094 1.099 + 1.124 1.154 1.193 1.206 1.226 1.240 1.250 1.294 + 1.309 1.328 1.342 1.369 1.410 1.425 1.459 1.492 + 1.565 1.569 1.601 1.625 1.689 1.747 1.847 1.865 + 2.233 2.253 2.327 2.344 2.411 2.439 2.490 2.550 + 2.605 2.659 2.675 2.680 2.795 2.818 2.839 2.858 + 2.886 2.919 2.949 2.978 2.997 3.009 3.049 3.075 + 3.100 3.129 3.147 3.209 3.225 3.263 3.267 3.315 + 3.330 3.337 3.356 3.404 3.428 3.439 3.474 3.495 + 3.503 3.531 3.556 3.606 3.650 3.660 3.682 3.728 + 3.746 3.790 3.798 3.818 3.851 3.894 3.898 3.932 + 3.936 3.965 4.001 4.042 4.064 4.077 4.103 4.120 + 4.167 4.183 4.198 4.249 4.268 4.317 4.322 4.353 + 4.384 4.461 4.474 4.685 4.703 4.740 4.770 4.819 + 4.848 4.883 4.895 4.926 4.962 5.035 5.109 5.121 + 5.167 5.222 5.270 5.302 5.327 5.359 5.386 5.439 + 5.518 5.553 5.673 5.750 5.767 5.796 5.820 5.882 + 6.043 6.076 6.136 6.727 12.015 12.774 13.396 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320660 0.000000 + 2 C -0.120744 0.000000 + 3 N -0.420217 0.000000 + 4 H 0.099224 0.000000 + 5 H 0.094221 0.000000 + 6 H 0.104612 0.000000 + 7 H 0.110028 0.000000 + 8 H 0.113644 0.000000 + 9 H 0.170775 0.000000 + 10 H 0.169117 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1117 Y -0.4716 Z 0.4169 + Tot 1.2775 + Quadrupole Moments (Debye-Ang) + XX -24.5275 XY 2.0308 YY -19.9843 + XZ -0.2036 YZ 0.1145 ZZ -19.1995 + Octopole Moments (Debye-Ang^2) + XXX 3.0362 XXY -3.4665 XYY -0.7183 + YYY 0.2507 XXZ -0.7864 XYZ 1.2040 + YYZ 1.3297 XZZ -2.3386 YZZ 0.0241 + ZZZ 2.6405 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.5410 XXXY 27.3189 XXYY -35.7521 + XYYY 20.8844 YYYY -53.4598 XXXZ 18.9026 + XXYZ -2.6023 XYYZ 5.0319 YYYZ -4.6192 + XXZZ -36.7059 XYZZ 6.7213 YYZZ -17.9063 + XZZZ 13.6638 YZZZ -3.0907 ZZZZ -70.6264 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014788 0.0009625 -0.0009271 -0.0014588 0.0000123 -0.0000098 + 2 0.0029164 0.0027590 -0.0024781 -0.0031551 0.0000395 0.0000253 + 3 -0.0012455 0.0005486 -0.0002282 0.0009643 0.0000666 -0.0000129 + 7 8 9 10 + 1 0.0000312 -0.0000448 -0.0000399 -0.0000044 + 2 -0.0000981 -0.0000672 0.0000339 0.0000243 + 3 0.0000332 -0.0000685 -0.0000188 -0.0000390 + Max gradient component = 3.155E-03 + RMS gradient = 1.172E-03 + Gradient time: CPU 5.95 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1840740714 -0.4024093573 -0.1664504358 + 2 C -0.2013138572 0.1512068329 -0.5001749627 + 3 N -1.0774707734 0.3841027576 0.6458431061 + 4 H 1.6482768804 -0.8752492986 -1.0324694613 + 5 H 1.0904360001 -1.1728817652 0.6008410549 + 6 H 1.8473916321 0.3719794232 0.2180274244 + 7 H -0.7178072318 -0.5462415441 -1.1602752024 + 8 H -0.1153145247 1.0865000184 -1.0535219885 + 9 H -1.2113792547 -0.4807954263 1.1564851078 + 10 H -0.6428960891 1.0321858922 1.2920530979 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151401699 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 160.000 160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010015 0.017392 0.071499 0.074346 0.081182 0.083271 + 0.115020 0.154598 0.159951 0.159976 0.160116 0.168057 + 0.198791 0.224535 0.292321 0.347655 0.348144 0.348495 + 0.349168 0.352812 0.370890 0.454014 0.457415 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.005952 + + Maximum Tolerance Cnvgd? + Gradient 0.000052 0.000300 YES + Displacement 0.003914 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528778 + N ( 3) 2.528440 1.461249 + H ( 4) 1.090436 2.181269 3.439826 + H ( 5) 1.091390 2.152688 2.669465 1.751421 + H ( 6) 1.089721 2.182143 2.956010 1.777349 1.762420 + H ( 7) 2.150704 1.090382 2.063241 2.392266 2.600760 3.053374 + H ( 8) 2.166139 1.090120 2.075319 2.638022 3.048862 2.445321 + H ( 9) 2.737608 2.040633 1.013280 3.622810 2.466998 3.311194 + H ( 10) 2.742830 2.045287 1.013141 3.780369 2.888691 2.791225 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743628 + H ( 9) 2.369657 2.922654 + H ( 10) 2.917355 2.404790 1.621932 + + Final energy is -135.151401699387 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1840740714 -0.4024093573 -0.1664504358 + 2 C -0.2013138572 0.1512068329 -0.5001749627 + 3 N -1.0774707734 0.3841027576 0.6458431061 + 4 H 1.6482768804 -0.8752492986 -1.0324694613 + 5 H 1.0904360001 -1.1728817652 0.6008410549 + 6 H 1.8473916321 0.3719794232 0.2180274244 + 7 H -0.7178072318 -0.5462415441 -1.1602752024 + 8 H -0.1153145247 1.0865000184 -1.0535219885 + 9 H -1.2113792547 -0.4807954263 1.1564851078 + 10 H -0.6428960891 1.0321858922 1.2920530979 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090120 +H 1 1.090382 2 106.192488 +N 1 1.461249 2 107.978216 3 114.499426 0 +H 4 1.013141 1 110.181508 2 65.841039 0 +H 4 1.013280 1 109.781284 2 -177.374173 0 +C 1 1.528778 2 110.488169 3 -118.364988 0 +H 7 1.089721 1 111.795208 2 -45.597228 0 +H 7 1.090436 1 111.680777 2 77.123355 0 +H 7 1.091390 1 109.351818 2 -164.908961 0 +$end + +PES scan, value: 160.0000 energy: -135.1514016994 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528778 + N ( 3) 2.528440 1.461249 + H ( 4) 1.090436 2.181269 3.439826 + H ( 5) 1.091390 2.152688 2.669465 1.751421 + H ( 6) 1.089721 2.182143 2.956010 1.777349 1.762420 + H ( 7) 2.150704 1.090382 2.063241 2.392266 2.600760 3.053374 + H ( 8) 2.166139 1.090120 2.075319 2.638022 3.048862 2.445321 + H ( 9) 2.737608 2.040633 1.013280 3.622810 2.466998 3.311194 + H ( 10) 2.742830 2.045287 1.013141 3.780369 2.888691 2.791225 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743628 + H ( 9) 2.369657 2.922654 + H ( 10) 2.917355 2.404790 1.621932 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0798593153 3.48E-02 + 2 -134.9336664072 1.34E-02 + 3 -135.0990620075 4.00E-03 + 4 -135.1215610986 2.87E-03 + 5 -135.1510767333 2.91E-04 + 6 -135.1513863456 5.88E-05 + 7 -135.1514013280 8.42E-06 + 8 -135.1514016667 3.02E-06 + 9 -135.1514017016 9.01E-07 + 10 -135.1514017057 1.10E-07 + 11 -135.1514017058 2.70E-08 + 12 -135.1514017056 5.94E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.78 s wall 24.24 s + SCF energy in the final basis set = -135.1514017056 + Total energy in the final basis set = -135.1514017056 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.374 0.418 0.450 + 0.468 0.485 0.504 0.513 0.526 0.533 0.549 0.586 + 0.598 0.616 0.629 0.668 0.763 0.782 0.829 0.872 + 0.884 0.932 0.980 1.009 1.021 1.045 1.094 1.099 + 1.124 1.154 1.193 1.206 1.226 1.240 1.250 1.294 + 1.309 1.328 1.342 1.369 1.410 1.425 1.459 1.492 + 1.565 1.569 1.601 1.625 1.689 1.747 1.847 1.865 + 2.233 2.253 2.327 2.344 2.411 2.439 2.490 2.550 + 2.605 2.659 2.675 2.680 2.795 2.818 2.839 2.858 + 2.886 2.919 2.949 2.978 2.997 3.009 3.049 3.075 + 3.100 3.129 3.147 3.209 3.225 3.263 3.267 3.315 + 3.330 3.337 3.356 3.404 3.428 3.439 3.474 3.495 + 3.503 3.531 3.556 3.606 3.650 3.660 3.682 3.728 + 3.746 3.790 3.798 3.818 3.851 3.894 3.898 3.932 + 3.936 3.965 4.001 4.042 4.064 4.077 4.103 4.120 + 4.167 4.183 4.198 4.249 4.268 4.317 4.322 4.353 + 4.384 4.461 4.474 4.685 4.703 4.740 4.770 4.819 + 4.848 4.883 4.895 4.926 4.962 5.035 5.109 5.121 + 5.167 5.222 5.270 5.302 5.327 5.359 5.386 5.439 + 5.518 5.553 5.673 5.750 5.767 5.796 5.820 5.882 + 6.043 6.076 6.136 6.727 12.015 12.774 13.396 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.374 0.418 0.450 + 0.468 0.485 0.504 0.513 0.526 0.533 0.549 0.586 + 0.598 0.616 0.629 0.668 0.763 0.782 0.829 0.872 + 0.884 0.932 0.980 1.009 1.021 1.045 1.094 1.099 + 1.124 1.154 1.193 1.206 1.226 1.240 1.250 1.294 + 1.309 1.328 1.342 1.369 1.410 1.425 1.459 1.492 + 1.565 1.569 1.601 1.625 1.689 1.747 1.847 1.865 + 2.233 2.253 2.327 2.344 2.411 2.439 2.490 2.550 + 2.605 2.659 2.675 2.680 2.795 2.818 2.839 2.858 + 2.886 2.919 2.949 2.978 2.997 3.009 3.049 3.075 + 3.100 3.129 3.147 3.209 3.225 3.263 3.267 3.315 + 3.330 3.337 3.356 3.404 3.428 3.439 3.474 3.495 + 3.503 3.531 3.556 3.606 3.650 3.660 3.682 3.728 + 3.746 3.790 3.798 3.818 3.851 3.894 3.898 3.932 + 3.936 3.965 4.001 4.042 4.064 4.077 4.103 4.120 + 4.167 4.183 4.198 4.249 4.268 4.317 4.322 4.353 + 4.384 4.461 4.474 4.685 4.703 4.740 4.770 4.819 + 4.848 4.883 4.895 4.926 4.962 5.035 5.109 5.121 + 5.167 5.222 5.270 5.302 5.327 5.359 5.386 5.439 + 5.518 5.553 5.673 5.750 5.767 5.796 5.820 5.882 + 6.043 6.076 6.136 6.727 12.015 12.774 13.396 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320660 0.000000 + 2 C -0.120744 0.000000 + 3 N -0.420217 0.000000 + 4 H 0.099224 0.000000 + 5 H 0.094221 0.000000 + 6 H 0.104612 0.000000 + 7 H 0.110028 0.000000 + 8 H 0.113644 0.000000 + 9 H 0.170775 0.000000 + 10 H 0.169117 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1117 Y -0.4716 Z 0.4169 + Tot 1.2775 + Quadrupole Moments (Debye-Ang) + XX -24.5275 XY 2.0308 YY -19.9843 + XZ -0.2036 YZ 0.1145 ZZ -19.1995 + Octopole Moments (Debye-Ang^2) + XXX 3.0362 XXY -3.4665 XYY -0.7183 + YYY 0.2507 XXZ -0.7864 XYZ 1.2040 + YYZ 1.3297 XZZ -2.3386 YZZ 0.0241 + ZZZ 2.6405 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.5410 XXXY 27.3189 XXYY -35.7521 + XYYY 20.8844 YYYY -53.4598 XXXZ 18.9026 + XXYZ -2.6023 XYYZ 5.0319 YYYZ -4.6192 + XXZZ -36.7059 XYZZ 6.7213 YYZZ -17.9063 + XZZZ 13.6638 YZZZ -3.0907 ZZZZ -70.6264 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014788 0.0009625 -0.0009271 -0.0014588 0.0000123 -0.0000098 + 2 0.0029164 0.0027590 -0.0024781 -0.0031551 0.0000395 0.0000253 + 3 -0.0012455 0.0005486 -0.0002282 0.0009643 0.0000666 -0.0000129 + 7 8 9 10 + 1 0.0000312 -0.0000448 -0.0000399 -0.0000044 + 2 -0.0000981 -0.0000672 0.0000339 0.0000243 + 3 0.0000332 -0.0000685 -0.0000188 -0.0000390 + Max gradient component = 3.155E-03 + RMS gradient = 1.172E-03 + Gradient time: CPU 6.11 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1840740714 -0.4024093573 -0.1664504358 + 2 C -0.2013138572 0.1512068329 -0.5001749627 + 3 N -1.0774707734 0.3841027576 0.6458431061 + 4 H 1.6482768804 -0.8752492986 -1.0324694613 + 5 H 1.0904360001 -1.1728817652 0.6008410549 + 6 H 1.8473916321 0.3719794232 0.2180274244 + 7 H -0.7178072318 -0.5462415441 -1.1602752024 + 8 H -0.1153145247 1.0865000184 -1.0535219885 + 9 H -1.2113792547 -0.4807954263 1.1564851078 + 10 H -0.6428960891 1.0321858922 1.2920530979 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151401706 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 160.000 170.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053977 0.071936 0.075416 0.081243 + 0.083614 0.114530 0.136051 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220108 0.295365 0.346525 0.347623 + 0.347686 0.347987 0.348449 0.368084 0.454278 0.454507 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01451687 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01551056 + Step Taken. Stepsize is 0.171957 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171953 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.299390 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1717723681 -0.4334111053 -0.1612877441 + 2 C -0.2145295628 0.1141617894 -0.5011000578 + 3 N -1.0709576462 0.4067192219 0.6461693579 + 4 H 1.6880568357 -0.7948342901 -1.0511665251 + 5 H 1.1117207402 -1.2226140795 0.5901527020 + 6 H 1.7968609846 0.3637320000 0.2403777700 + 7 H -0.7172838847 -0.5667941462 -1.1884603833 + 8 H -0.1241222192 1.0652582445 -1.0260986219 + 9 H -1.2295257136 -0.4395731572 1.1803948180 + 10 H -0.6079950488 1.0557530553 1.2713764248 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9408581515 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528771 + N ( 3) 2.527379 1.461262 + H ( 4) 1.090441 2.179147 3.454973 + H ( 5) 1.091380 2.176406 2.724326 1.791393 + H ( 6) 1.089728 2.158186 2.896705 1.738448 1.763024 + H ( 7) 2.154393 1.090379 2.106817 2.420024 2.634164 3.037825 + H ( 8) 2.161770 1.090129 2.031416 2.597030 3.061688 2.405468 + H ( 9) 2.750706 2.040653 1.013287 3.690307 2.538301 3.269243 + H ( 10) 2.727216 2.045258 1.013145 3.753763 2.934697 2.706508 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744075 + H ( 9) 2.426943 2.890510 + H ( 10) 2.948796 2.347896 1.621906 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17784 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0802015842 3.48E-02 + 2 -134.9330511967 1.34E-02 + 3 -135.0985828655 4.01E-03 + 4 -135.1212268165 2.88E-03 + 5 -135.1508375054 2.92E-04 + 6 -135.1511495881 5.88E-05 + 7 -135.1511645955 8.41E-06 + 8 -135.1511649334 2.99E-06 + 9 -135.1511649678 9.04E-07 + 10 -135.1511649718 1.10E-07 + 11 -135.1511649719 2.64E-08 + 12 -135.1511649718 5.33E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 25.17 s + SCF energy in the final basis set = -135.1511649718 + Total energy in the final basis set = -135.1511649718 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.479 -0.472 -0.423 -0.397 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.119 0.147 0.165 0.176 0.216 + 0.259 0.291 0.310 0.352 0.364 0.370 0.419 0.448 + 0.468 0.485 0.504 0.513 0.525 0.536 0.547 0.586 + 0.597 0.614 0.634 0.671 0.764 0.793 0.820 0.866 + 0.872 0.938 0.973 1.014 1.021 1.049 1.097 1.102 + 1.124 1.150 1.194 1.201 1.221 1.230 1.253 1.305 + 1.323 1.329 1.344 1.360 1.416 1.423 1.456 1.493 + 1.561 1.572 1.601 1.622 1.688 1.750 1.843 1.878 + 2.232 2.265 2.316 2.348 2.409 2.442 2.486 2.551 + 2.603 2.664 2.670 2.680 2.793 2.820 2.837 2.856 + 2.892 2.917 2.944 2.975 2.996 3.010 3.054 3.076 + 3.102 3.125 3.149 3.201 3.227 3.267 3.272 3.310 + 3.319 3.332 3.356 3.403 3.432 3.447 3.468 3.494 + 3.503 3.536 3.548 3.620 3.642 3.661 3.689 3.721 + 3.740 3.786 3.817 3.825 3.858 3.888 3.891 3.926 + 3.934 3.970 4.001 4.040 4.052 4.074 4.112 4.125 + 4.153 4.185 4.194 4.255 4.264 4.306 4.320 4.363 + 4.376 4.459 4.466 4.681 4.714 4.755 4.766 4.821 + 4.861 4.869 4.888 4.926 4.963 5.037 5.109 5.125 + 5.183 5.212 5.249 5.311 5.347 5.359 5.372 5.444 + 5.524 5.553 5.668 5.730 5.783 5.793 5.823 5.885 + 6.035 6.075 6.147 6.723 12.054 12.755 13.408 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.479 -0.472 -0.423 -0.397 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.119 0.147 0.165 0.176 0.216 + 0.259 0.291 0.310 0.352 0.364 0.370 0.419 0.448 + 0.468 0.485 0.504 0.513 0.525 0.536 0.547 0.586 + 0.597 0.614 0.634 0.671 0.764 0.793 0.820 0.866 + 0.872 0.938 0.973 1.014 1.021 1.049 1.097 1.102 + 1.124 1.150 1.194 1.201 1.221 1.230 1.253 1.305 + 1.323 1.329 1.344 1.360 1.416 1.423 1.456 1.493 + 1.561 1.572 1.601 1.622 1.688 1.750 1.843 1.878 + 2.232 2.265 2.316 2.348 2.409 2.442 2.486 2.551 + 2.603 2.664 2.670 2.680 2.793 2.820 2.837 2.856 + 2.892 2.917 2.944 2.975 2.996 3.010 3.054 3.076 + 3.102 3.125 3.149 3.201 3.227 3.267 3.272 3.310 + 3.319 3.332 3.356 3.403 3.432 3.447 3.468 3.494 + 3.503 3.536 3.548 3.620 3.642 3.661 3.689 3.721 + 3.740 3.786 3.817 3.825 3.858 3.888 3.891 3.926 + 3.934 3.970 4.001 4.040 4.052 4.074 4.112 4.125 + 4.153 4.185 4.194 4.255 4.264 4.306 4.320 4.363 + 4.376 4.459 4.466 4.681 4.714 4.755 4.766 4.821 + 4.861 4.869 4.888 4.926 4.963 5.037 5.109 5.125 + 5.183 5.212 5.249 5.311 5.347 5.359 5.372 5.444 + 5.524 5.553 5.668 5.730 5.783 5.793 5.823 5.885 + 6.035 6.075 6.147 6.723 12.054 12.755 13.408 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.319951 0.000000 + 2 C -0.123992 0.000000 + 3 N -0.419568 0.000000 + 4 H 0.098454 0.000000 + 5 H 0.098830 0.000000 + 6 H 0.101034 0.000000 + 7 H 0.111781 0.000000 + 8 H 0.113827 0.000000 + 9 H 0.168495 0.000000 + 10 H 0.171092 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1107 Y -0.4607 Z 0.4155 + Tot 1.2723 + Quadrupole Moments (Debye-Ang) + XX -24.4413 XY 2.1039 YY -20.1253 + XZ -0.2442 YZ 0.0890 ZZ -19.1451 + Octopole Moments (Debye-Ang^2) + XXX 3.1201 XXY -3.3914 XYY -0.5920 + YYY 0.9813 XXZ -0.9352 XYZ 1.1145 + YYZ 1.4910 XZZ -2.1841 YZZ 0.1357 + ZZZ 2.5000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.7254 XXXY 28.1914 XXYY -36.2319 + XYYY 21.9436 YYYY -54.5700 XXXZ 17.8892 + XXYZ -3.1298 XYYZ 5.3967 YYYZ -5.4905 + XXZZ -36.1374 XYZZ 7.1229 YYZZ -18.3053 + XZZZ 13.3010 YZZZ -3.6889 ZZZZ -70.6642 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0017360 -0.0028648 0.0019704 0.0012366 0.0002537 0.0001998 + 2 -0.0062489 -0.0058368 0.0058889 0.0030281 0.0014655 -0.0001453 + 3 0.0015613 -0.0008912 0.0002771 -0.0008335 0.0032300 -0.0035098 + 7 8 9 10 + 1 0.0038334 -0.0031120 0.0006260 -0.0004072 + 2 0.0000292 0.0018252 -0.0001417 0.0001358 + 3 -0.0039385 0.0043618 -0.0012151 0.0009579 + Max gradient component = 6.249E-03 + RMS gradient = 2.756E-03 + Gradient time: CPU 6.00 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1717723681 -0.4334111053 -0.1612877441 + 2 C -0.2145295628 0.1141617894 -0.5011000578 + 3 N -1.0709576462 0.4067192219 0.6461693579 + 4 H 1.6880568357 -0.7948342901 -1.0511665251 + 5 H 1.1117207402 -1.2226140795 0.5901527020 + 6 H 1.7968609846 0.3637320000 0.2403777700 + 7 H -0.7172838847 -0.5667941462 -1.1884603833 + 8 H -0.1241222192 1.0652582445 -1.0260986219 + 9 H -1.2295257136 -0.4395731572 1.1803948180 + 10 H -0.6079950488 1.0557530553 1.2713764248 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151164972 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 169.852 170.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.954245 0.045008 0.062604 0.071947 0.075719 0.081243 + 0.083620 0.114532 0.150119 0.160000 0.167731 0.220172 + 0.295573 0.346805 0.347629 0.347764 0.348095 0.349558 + 0.368086 0.454361 0.454653 1.051392 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00005972 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00078924 + Step Taken. Stepsize is 0.087913 + + Maximum Tolerance Cnvgd? + Gradient 0.008741 0.000300 NO + Displacement 0.063733 0.001200 NO + Energy change 0.000237 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.077023 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1729951543 -0.4282885984 -0.1622042298 + 2 C -0.2139428652 0.1151364241 -0.5016959654 + 3 N -1.0711536517 0.4029334461 0.6463114520 + 4 H 1.6937079951 -0.7848659957 -1.0510839960 + 5 H 1.1090774550 -1.2272417383 0.5766011326 + 6 H 1.7949921516 0.3647393969 0.2560578954 + 7 H -0.7335374485 -0.5662532725 -1.1747220496 + 8 H -0.1115326309 1.0573647896 -1.0420366339 + 9 H -1.2318495901 -0.4393422402 1.1872256063 + 10 H -0.6047597165 1.0542153212 1.2659045289 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9525720916 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.527797 + N ( 3) 2.526031 1.461355 + H ( 4) 1.090136 2.179670 3.454921 + H ( 5) 1.090066 2.171425 2.723185 1.785175 + H ( 6) 1.091200 2.161553 2.892844 1.743695 1.762847 + H ( 7) 2.163121 1.089603 2.090328 2.440205 2.626646 3.050793 + H ( 8) 2.152042 1.090986 2.049310 2.579300 3.054391 2.408239 + H ( 9) 2.757601 2.048423 1.013824 3.699771 2.544325 3.267322 + H ( 10) 2.719876 2.039367 1.012713 3.746146 2.935545 2.693321 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743741 + H ( 9) 2.417275 2.909442 + H ( 10) 2.932432 2.360058 1.621773 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17809 function pairs ( 22299 Cartesian) + Smallest overlap matrix eigenvalue = 8.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0806239028 3.48E-02 + 2 -134.9336827191 1.34E-02 + 3 -135.0991604391 4.01E-03 + 4 -135.1217799853 2.88E-03 + 5 -135.1514041197 2.92E-04 + 6 -135.1517153463 5.89E-05 + 7 -135.1517303798 8.40E-06 + 8 -135.1517307172 2.98E-06 + 9 -135.1517307513 9.04E-07 + 10 -135.1517307554 1.09E-07 + 11 -135.1517307555 2.65E-08 + 12 -135.1517307554 5.39E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.22 s wall 25.51 s + SCF energy in the final basis set = -135.1517307554 + Total energy in the final basis set = -135.1517307554 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.473 -0.423 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.119 0.147 0.165 0.176 0.216 + 0.259 0.291 0.309 0.353 0.364 0.369 0.419 0.449 + 0.468 0.485 0.504 0.513 0.525 0.535 0.548 0.586 + 0.597 0.617 0.634 0.672 0.762 0.792 0.818 0.866 + 0.870 0.940 0.974 1.012 1.022 1.050 1.096 1.101 + 1.124 1.155 1.194 1.201 1.222 1.228 1.252 1.305 + 1.323 1.328 1.344 1.360 1.417 1.423 1.457 1.492 + 1.564 1.571 1.602 1.623 1.688 1.750 1.847 1.878 + 2.235 2.266 2.318 2.343 2.411 2.441 2.486 2.552 + 2.604 2.666 2.673 2.678 2.793 2.818 2.838 2.854 + 2.892 2.916 2.943 2.978 2.996 3.008 3.058 3.075 + 3.104 3.127 3.146 3.205 3.227 3.261 3.271 3.311 + 3.322 3.334 3.354 3.402 3.434 3.446 3.468 3.494 + 3.503 3.536 3.549 3.623 3.643 3.661 3.688 3.727 + 3.743 3.787 3.817 3.822 3.856 3.889 3.893 3.923 + 3.939 3.969 4.001 4.039 4.053 4.074 4.113 4.125 + 4.155 4.185 4.195 4.257 4.266 4.311 4.317 4.363 + 4.378 4.461 4.470 4.687 4.711 4.754 4.766 4.819 + 4.854 4.870 4.889 4.928 4.963 5.035 5.110 5.123 + 5.183 5.220 5.254 5.310 5.341 5.358 5.374 5.448 + 5.523 5.553 5.668 5.742 5.777 5.797 5.820 5.885 + 6.037 6.074 6.144 6.724 12.075 12.765 13.411 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.473 -0.423 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.119 0.147 0.165 0.176 0.216 + 0.259 0.291 0.309 0.353 0.364 0.369 0.419 0.449 + 0.468 0.485 0.504 0.513 0.525 0.535 0.548 0.586 + 0.597 0.617 0.634 0.672 0.762 0.792 0.818 0.866 + 0.870 0.940 0.974 1.012 1.022 1.050 1.096 1.101 + 1.124 1.155 1.194 1.201 1.222 1.228 1.252 1.305 + 1.323 1.328 1.344 1.360 1.417 1.423 1.457 1.492 + 1.564 1.571 1.602 1.623 1.688 1.750 1.847 1.878 + 2.235 2.266 2.318 2.343 2.411 2.441 2.486 2.552 + 2.604 2.666 2.673 2.678 2.793 2.818 2.838 2.854 + 2.892 2.916 2.943 2.978 2.996 3.008 3.058 3.075 + 3.104 3.127 3.146 3.205 3.227 3.261 3.271 3.311 + 3.322 3.334 3.354 3.402 3.434 3.446 3.468 3.494 + 3.503 3.536 3.549 3.623 3.643 3.661 3.688 3.727 + 3.743 3.787 3.817 3.822 3.856 3.889 3.893 3.923 + 3.939 3.969 4.001 4.039 4.053 4.074 4.113 4.125 + 4.155 4.185 4.195 4.257 4.266 4.311 4.317 4.363 + 4.378 4.461 4.470 4.687 4.711 4.754 4.766 4.819 + 4.854 4.870 4.889 4.928 4.963 5.035 5.110 5.123 + 5.183 5.220 5.254 5.310 5.341 5.358 5.374 5.448 + 5.523 5.553 5.668 5.742 5.777 5.797 5.820 5.885 + 6.037 6.074 6.144 6.724 12.075 12.765 13.411 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.319947 0.000000 + 2 C -0.123534 0.000000 + 3 N -0.419647 0.000000 + 4 H 0.098856 0.000000 + 5 H 0.098627 0.000000 + 6 H 0.100752 0.000000 + 7 H 0.111809 0.000000 + 8 H 0.113626 0.000000 + 9 H 0.169694 0.000000 + 10 H 0.169764 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1088 Y -0.4638 Z 0.4139 + Tot 1.2711 + Quadrupole Moments (Debye-Ang) + XX -24.4032 XY 2.1347 YY -20.1418 + XZ -0.2506 YZ 0.0625 ZZ -19.1541 + Octopole Moments (Debye-Ang^2) + XXX 3.0581 XXY -3.4317 XYY -0.5782 + YYY 0.8862 XXZ -0.9089 XYZ 1.1436 + YYZ 1.4752 XZZ -2.2104 YZZ 0.1391 + ZZZ 2.5170 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.8046 XXXY 27.9649 XXYY -36.2001 + XYYY 21.7244 YYYY -54.2540 XXXZ 17.9337 + XXYZ -3.0718 XYYZ 5.3928 YYYZ -5.4181 + XXZZ -36.0948 XYZZ 7.1451 YYZZ -18.3096 + XZZZ 13.2583 YZZZ -3.7720 ZZZZ -70.7254 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0014951 -0.0017330 0.0005441 0.0009871 -0.0000022 0.0009197 + 2 -0.0048530 -0.0039574 0.0023636 0.0023398 0.0018983 0.0004090 + 3 0.0010912 -0.0007642 0.0002477 -0.0004287 0.0022618 -0.0025707 + 7 8 9 10 + 1 0.0015858 -0.0007938 -0.0001883 0.0001757 + 2 0.0008697 0.0012683 -0.0000929 -0.0002453 + 3 -0.0023162 0.0025060 0.0000746 -0.0001014 + Max gradient component = 4.853E-03 + RMS gradient = 1.755E-03 + Gradient time: CPU 5.98 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1729951543 -0.4282885984 -0.1622042298 + 2 C -0.2139428652 0.1151364241 -0.5016959654 + 3 N -1.0711536517 0.4029334461 0.6463114520 + 4 H 1.6937079951 -0.7848659957 -1.0510839960 + 5 H 1.1090774550 -1.2272417383 0.5766011326 + 6 H 1.7949921516 0.3647393969 0.2560578954 + 7 H -0.7335374485 -0.5662532725 -1.1747220496 + 8 H -0.1115326309 1.0573647896 -1.0420366339 + 9 H -1.2318495901 -0.4393422402 1.1872256063 + 10 H -0.6047597165 1.0542153212 1.2659045289 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151730755 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 170.000 170.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.943383 0.024809 0.045064 0.071929 0.075024 0.081243 + 0.083598 0.114537 0.144932 0.159778 0.160000 0.206142 + 0.221368 0.295034 0.347021 0.347627 0.347802 0.348058 + 0.353416 0.368862 0.454410 0.457233 1.067394 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000001 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00085598 + Step Taken. Stepsize is 0.181290 + + Maximum Tolerance Cnvgd? + Gradient 0.003554 0.000300 NO + Displacement 0.131715 0.001200 NO + Energy change -0.000566 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.147366 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1753767576 -0.4191596228 -0.1639661459 + 2 C -0.2108495668 0.1216109832 -0.5014015651 + 3 N -1.0692554722 0.4029390729 0.6463033313 + 4 H 1.6987790143 -0.7714528378 -1.0526718757 + 5 H 1.1020564131 -1.2457109024 0.5419419683 + 6 H 1.7900628437 0.3585349560 0.2940071351 + 7 H -0.7465076425 -0.5733425042 -1.1466190083 + 8 H -0.1052341148 1.0466757878 -1.0715390487 + 9 H -1.2149461280 -0.4385800919 1.1920635670 + 10 H -0.6154852513 1.0668826921 1.2622393826 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9913920893 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525752 + N ( 3) 2.524036 1.460559 + H ( 4) 1.089889 2.179023 3.453654 + H ( 5) 1.089435 2.163760 2.728284 1.767425 + H ( 6) 1.091965 2.166208 2.881282 1.760327 1.763074 + H ( 7) 2.164028 1.089126 2.066848 2.455097 2.592394 3.062350 + H ( 8) 2.147633 1.091767 2.072370 2.561330 3.052197 2.435242 + H ( 9) 2.748243 2.046912 1.013526 3.693161 2.538231 3.236043 + H ( 10) 2.729390 2.041494 1.012969 3.754212 2.969321 2.688102 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743940 + H ( 9) 2.388939 2.925977 + H ( 10) 2.917208 2.388993 1.621942 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.62E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0834757463 3.49E-02 + 2 -134.9343521058 1.34E-02 + 3 -135.0996621083 4.01E-03 + 4 -135.1222875531 2.88E-03 + 5 -135.1519433856 2.91E-04 + 6 -135.1522529179 5.90E-05 + 7 -135.1522679958 8.39E-06 + 8 -135.1522683325 2.98E-06 + 9 -135.1522683668 9.02E-07 + 10 -135.1522683708 1.09E-07 + 11 -135.1522683709 2.63E-08 + 12 -135.1522683709 5.35E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 26.21 s + SCF energy in the final basis set = -135.1522683709 + Total energy in the final basis set = -135.1522683709 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.354 0.365 0.368 0.420 0.449 + 0.468 0.485 0.503 0.513 0.527 0.535 0.550 0.587 + 0.597 0.621 0.635 0.673 0.761 0.789 0.817 0.863 + 0.869 0.943 0.974 1.009 1.024 1.051 1.095 1.101 + 1.124 1.164 1.190 1.202 1.218 1.226 1.251 1.306 + 1.320 1.328 1.344 1.362 1.418 1.426 1.460 1.492 + 1.569 1.570 1.604 1.622 1.689 1.751 1.856 1.877 + 2.242 2.267 2.317 2.336 2.416 2.438 2.487 2.553 + 2.606 2.664 2.675 2.679 2.793 2.816 2.838 2.852 + 2.891 2.916 2.942 2.983 2.995 3.004 3.068 3.076 + 3.106 3.127 3.146 3.213 3.225 3.252 3.272 3.311 + 3.322 3.334 3.356 3.402 3.437 3.444 3.472 3.494 + 3.504 3.533 3.553 3.627 3.644 3.659 3.685 3.733 + 3.753 3.791 3.814 3.819 3.852 3.892 3.897 3.921 + 3.939 3.965 3.998 4.036 4.051 4.077 4.114 4.127 + 4.159 4.189 4.197 4.259 4.266 4.315 4.322 4.359 + 4.377 4.464 4.476 4.692 4.707 4.754 4.767 4.817 + 4.841 4.872 4.888 4.930 4.967 5.033 5.107 5.127 + 5.183 5.236 5.266 5.306 5.327 5.358 5.378 5.454 + 5.524 5.555 5.668 5.751 5.775 5.805 5.813 5.886 + 6.041 6.075 6.144 6.723 12.108 12.798 13.414 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.354 0.365 0.368 0.420 0.449 + 0.468 0.485 0.503 0.513 0.527 0.535 0.550 0.587 + 0.597 0.621 0.635 0.673 0.761 0.789 0.817 0.863 + 0.869 0.943 0.974 1.009 1.024 1.051 1.095 1.101 + 1.124 1.164 1.190 1.202 1.218 1.226 1.251 1.306 + 1.320 1.328 1.344 1.362 1.418 1.426 1.460 1.492 + 1.569 1.570 1.604 1.622 1.689 1.751 1.856 1.877 + 2.242 2.267 2.317 2.336 2.416 2.438 2.487 2.553 + 2.606 2.664 2.675 2.679 2.793 2.816 2.838 2.852 + 2.891 2.916 2.942 2.983 2.995 3.004 3.068 3.076 + 3.106 3.127 3.146 3.213 3.225 3.252 3.272 3.311 + 3.322 3.334 3.356 3.402 3.437 3.444 3.472 3.494 + 3.504 3.533 3.553 3.627 3.644 3.659 3.685 3.733 + 3.753 3.791 3.814 3.819 3.852 3.892 3.897 3.921 + 3.939 3.965 3.998 4.036 4.051 4.077 4.114 4.127 + 4.159 4.189 4.197 4.259 4.266 4.315 4.322 4.359 + 4.377 4.464 4.476 4.692 4.707 4.754 4.767 4.817 + 4.841 4.872 4.888 4.930 4.967 5.033 5.107 5.127 + 5.183 5.236 5.266 5.306 5.327 5.358 5.378 5.454 + 5.524 5.555 5.668 5.751 5.775 5.805 5.813 5.886 + 6.041 6.075 6.144 6.723 12.108 12.798 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.319008 0.000000 + 2 C -0.123595 0.000000 + 3 N -0.419351 0.000000 + 4 H 0.099220 0.000000 + 5 H 0.097238 0.000000 + 6 H 0.100962 0.000000 + 7 H 0.111874 0.000000 + 8 H 0.113446 0.000000 + 9 H 0.170494 0.000000 + 10 H 0.168720 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1080 Y -0.4568 Z 0.4171 + Tot 1.2690 + Quadrupole Moments (Debye-Ang) + XX -24.4303 XY 2.0927 YY -20.0786 + XZ -0.2465 YZ 0.0774 ZZ -19.1760 + Octopole Moments (Debye-Ang^2) + XXX 2.9980 XXY -3.4652 XYY -0.6345 + YYY 0.6352 XXZ -0.8679 XYZ 1.1555 + YYZ 1.4899 XZZ -2.2481 YZZ 0.1782 + ZZZ 2.5416 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.9524 XXXY 27.6744 XXYY -36.0680 + XYYY 21.4265 YYYY -53.9585 XXXZ 18.2081 + XXYZ -2.8877 XYYZ 5.3021 YYYZ -5.2761 + XXZZ -36.0835 XYZZ 7.1216 YYZZ -18.2549 + XZZZ 13.1741 YZZZ -3.8821 ZZZZ -70.7637 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0006206 -0.0001381 -0.0005905 0.0000636 0.0000278 0.0008290 + 2 -0.0014174 -0.0008194 -0.0016933 -0.0001298 0.0014476 0.0009709 + 3 -0.0000599 0.0000147 -0.0003049 0.0002459 0.0005365 -0.0007149 + 7 8 9 10 + 1 -0.0006159 0.0011782 -0.0003610 0.0002277 + 2 0.0012697 0.0004111 0.0000937 -0.0001332 + 3 0.0000315 0.0001159 0.0003200 -0.0001848 + Max gradient component = 1.693E-03 + RMS gradient = 7.050E-04 + Gradient time: CPU 5.95 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1753767576 -0.4191596228 -0.1639661459 + 2 C -0.2108495668 0.1216109832 -0.5014015651 + 3 N -1.0692554722 0.4029390729 0.6463033313 + 4 H 1.6987790143 -0.7714528378 -1.0526718757 + 5 H 1.1020564131 -1.2457109024 0.5419419683 + 6 H 1.7900628437 0.3585349560 0.2940071351 + 7 H -0.7465076425 -0.5733425042 -1.1466190083 + 8 H -0.1052341148 1.0466757878 -1.0715390487 + 9 H -1.2149461280 -0.4385800919 1.1920635670 + 10 H -0.6154852513 1.0668826921 1.2622393826 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152268371 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 170.000 170.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.923927 0.016455 0.045070 0.071937 0.074899 0.081245 + 0.083578 0.114559 0.153754 0.159874 0.160000 0.160717 + 0.216942 0.224093 0.295231 0.347029 0.347627 0.347812 + 0.348117 0.359559 0.368833 0.454415 0.457219 1.099724 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000175 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00020187 + Step Taken. Stepsize is 0.096429 + + Maximum Tolerance Cnvgd? + Gradient 0.002478 0.000300 NO + Displacement 0.064369 0.001200 NO + Energy change -0.000538 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.090092 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1765329825 -0.4142800961 -0.1641883839 + 2 C -0.2092827343 0.1263235773 -0.5013198766 + 3 N -1.0681985824 0.4048906363 0.6466261846 + 4 H 1.6992142708 -0.7641507874 -1.0543616782 + 5 H 1.0955823465 -1.2585733504 0.5210679747 + 6 H 1.7888373978 0.3494450140 0.3174228168 + 7 H -0.7414613302 -0.5821275367 -1.1358812269 + 8 H -0.1135060943 1.0443829259 -1.0836378669 + 9 H -1.2004727586 -0.4361690497 1.1963426995 + 10 H -0.6232486447 1.0786561997 1.2582870975 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0000464463 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525252 + N ( 3) 2.523347 1.460519 + H ( 4) 1.089960 2.177421 3.452331 + H ( 5) 1.090395 2.160067 2.732183 1.758068 + H ( 6) 1.090936 2.170854 2.876474 1.769158 1.762894 + H ( 7) 2.156632 1.089856 2.063564 2.448811 2.564720 3.063059 + H ( 8) 2.153436 1.091375 2.077066 2.560782 3.056237 2.462686 + H ( 9) 2.738920 2.044728 1.013443 3.685299 2.530655 3.213357 + H ( 10) 2.737062 2.043165 1.012951 3.760069 2.993412 2.689820 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744303 + H ( 9) 2.381442 2.927771 + H ( 10) 2.916199 2.397003 1.622258 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0840422434 3.49E-02 + 2 -134.9344921377 1.34E-02 + 3 -135.0997850622 4.01E-03 + 4 -135.1224117820 2.88E-03 + 5 -135.1520729625 2.91E-04 + 6 -135.1523820991 5.90E-05 + 7 -135.1523971919 8.39E-06 + 8 -135.1523975286 2.99E-06 + 9 -135.1523975631 9.01E-07 + 10 -135.1523975671 1.09E-07 + 11 -135.1523975672 2.62E-08 + 12 -135.1523975671 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.50 s + SCF energy in the final basis set = -135.1523975671 + Total energy in the final basis set = -135.1523975671 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.305 0.353 0.365 0.369 0.421 0.448 + 0.469 0.484 0.503 0.513 0.527 0.535 0.551 0.587 + 0.597 0.622 0.635 0.674 0.761 0.787 0.817 0.861 + 0.868 0.945 0.974 1.008 1.025 1.053 1.095 1.102 + 1.125 1.168 1.189 1.202 1.215 1.225 1.250 1.307 + 1.318 1.328 1.344 1.363 1.420 1.426 1.460 1.492 + 1.568 1.571 1.605 1.622 1.690 1.751 1.861 1.875 + 2.245 2.267 2.317 2.334 2.418 2.437 2.487 2.553 + 2.606 2.664 2.675 2.679 2.793 2.815 2.836 2.851 + 2.892 2.916 2.942 2.985 2.994 3.002 3.073 3.076 + 3.106 3.124 3.147 3.217 3.223 3.248 3.272 3.311 + 3.319 3.335 3.357 3.403 3.438 3.442 3.474 3.493 + 3.505 3.531 3.557 3.626 3.645 3.657 3.684 3.734 + 3.760 3.788 3.811 3.822 3.850 3.894 3.896 3.924 + 3.935 3.962 3.997 4.034 4.049 4.079 4.115 4.129 + 4.159 4.192 4.197 4.259 4.266 4.314 4.324 4.357 + 4.375 4.465 4.478 4.693 4.705 4.752 4.768 4.817 + 4.835 4.874 4.887 4.931 4.968 5.031 5.107 5.129 + 5.185 5.241 5.269 5.306 5.323 5.358 5.381 5.454 + 5.525 5.556 5.668 5.751 5.777 5.804 5.815 5.886 + 6.041 6.075 6.145 6.722 12.116 12.813 13.411 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.305 0.353 0.365 0.369 0.421 0.448 + 0.469 0.484 0.503 0.513 0.527 0.535 0.551 0.587 + 0.597 0.622 0.635 0.674 0.761 0.787 0.817 0.861 + 0.868 0.945 0.974 1.008 1.025 1.053 1.095 1.102 + 1.125 1.168 1.189 1.202 1.215 1.225 1.250 1.307 + 1.318 1.328 1.344 1.363 1.420 1.426 1.460 1.492 + 1.568 1.571 1.605 1.622 1.690 1.751 1.861 1.875 + 2.245 2.267 2.317 2.334 2.418 2.437 2.487 2.553 + 2.606 2.664 2.675 2.679 2.793 2.815 2.836 2.851 + 2.892 2.916 2.942 2.985 2.994 3.002 3.073 3.076 + 3.106 3.124 3.147 3.217 3.223 3.248 3.272 3.311 + 3.319 3.335 3.357 3.403 3.438 3.442 3.474 3.493 + 3.505 3.531 3.557 3.626 3.645 3.657 3.684 3.734 + 3.760 3.788 3.811 3.822 3.850 3.894 3.896 3.924 + 3.935 3.962 3.997 4.034 4.049 4.079 4.115 4.129 + 4.159 4.192 4.197 4.259 4.266 4.314 4.324 4.357 + 4.375 4.465 4.478 4.693 4.705 4.752 4.768 4.817 + 4.835 4.874 4.887 4.931 4.968 5.031 5.107 5.129 + 5.185 5.241 5.269 5.306 5.323 5.358 5.381 5.454 + 5.525 5.556 5.668 5.751 5.777 5.804 5.815 5.886 + 6.041 6.075 6.145 6.722 12.116 12.813 13.411 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.318365 0.000000 + 2 C -0.123906 0.000000 + 3 N -0.419006 0.000000 + 4 H 0.099107 0.000000 + 5 H 0.096259 0.000000 + 6 H 0.101528 0.000000 + 7 H 0.111604 0.000000 + 8 H 0.113686 0.000000 + 9 H 0.170345 0.000000 + 10 H 0.168749 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1128 Y -0.4469 Z 0.4184 + Tot 1.2701 + Quadrupole Moments (Debye-Ang) + XX -24.4837 XY 2.0385 YY -20.0194 + XZ -0.2324 YZ 0.0991 ZZ -19.1842 + Octopole Moments (Debye-Ang^2) + XXX 3.0331 XXY -3.4603 XYY -0.6920 + YYY 0.5050 XXZ -0.8416 XYZ 1.1632 + YYZ 1.4942 XZZ -2.2548 YZZ 0.1847 + ZZZ 2.5322 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.0066 XXXY 27.5973 XXYY -36.0172 + XYYY 21.3275 YYYY -53.8908 XXXZ 18.3870 + XXYZ -2.7986 XYYZ 5.2516 YYYZ -5.2130 + XXZZ -36.1021 XYZZ 7.1147 YYZZ -18.2314 + XZZZ 13.1256 YZZZ -3.9499 ZZZZ -70.8035 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002953 0.0004968 -0.0005668 -0.0005870 0.0000792 0.0003006 + 2 0.0009501 0.0011560 -0.0021610 -0.0015307 0.0005546 0.0005171 + 3 -0.0003266 0.0001406 -0.0001870 0.0004135 0.0000044 -0.0000017 + 7 8 9 10 + 1 -0.0006513 0.0009029 -0.0003060 0.0000363 + 2 0.0005645 0.0000930 -0.0000243 -0.0001193 + 3 0.0003585 -0.0004369 0.0001678 -0.0001326 + Max gradient component = 2.161E-03 + RMS gradient = 6.658E-04 + Gradient time: CPU 6.04 s wall 6.35 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1765329825 -0.4142800961 -0.1641883839 + 2 C -0.2092827343 0.1263235773 -0.5013198766 + 3 N -1.0681985824 0.4048906363 0.6466261846 + 4 H 1.6992142708 -0.7641507874 -1.0543616782 + 5 H 1.0955823465 -1.2585733504 0.5210679747 + 6 H 1.7888373978 0.3494450140 0.3174228168 + 7 H -0.7414613302 -0.5821275367 -1.1358812269 + 8 H -0.1135060943 1.0443829259 -1.0836378669 + 9 H -1.2004727586 -0.4361690497 1.1963426995 + 10 H -0.6232486447 1.0786561997 1.2582870975 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152397567 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 170.000 170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014821 0.045179 0.071960 0.074637 0.081247 0.083544 + 0.114520 0.144499 0.159794 0.159994 0.160000 0.160135 + 0.196764 0.220982 0.295209 0.346957 0.347636 0.347832 + 0.348046 0.350142 0.368701 0.454400 0.456872 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004733 + Step Taken. Stepsize is 0.036214 + + Maximum Tolerance Cnvgd? + Gradient 0.001520 0.000300 NO + Displacement 0.018724 0.001200 NO + Energy change -0.000129 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.044322 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1771912374 -0.4126678670 -0.1642090784 + 2 C -0.2087004604 0.1282130349 -0.5009271795 + 3 N -1.0684469154 0.4062618388 0.6466682917 + 4 H 1.6988019542 -0.7615531724 -1.0555946522 + 5 H 1.0917245489 -1.2643401467 0.5125436163 + 6 H 1.7898545315 0.3435273608 0.3267739113 + 7 H -0.7343397306 -0.5872323136 -1.1338939865 + 8 H -0.1216625781 1.0450252881 -1.0852909704 + 9 H -1.1929409557 -0.4341859291 1.1988596865 + 10 H -0.6274847786 1.0853494390 1.2554281016 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9967326629 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525328 + N ( 3) 2.524096 1.460634 + H ( 4) 1.090122 2.176673 3.452413 + H ( 5) 1.091167 2.158109 2.734089 1.755106 + H ( 6) 1.090070 2.173861 2.876831 1.772128 1.762706 + H ( 7) 2.150514 1.090324 2.066170 2.440635 2.550244 3.061278 + H ( 8) 2.158769 1.090688 2.074633 2.564897 3.059175 2.477887 + H ( 9) 2.734218 2.043110 1.013295 3.681292 2.525843 3.203504 + H ( 10) 2.741584 2.043593 1.013013 3.763441 3.004763 2.693739 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744133 + H ( 9) 2.382326 2.924559 + H ( 10) 2.918528 2.395088 1.622322 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0840755433 3.49E-02 + 2 -134.9345064295 1.34E-02 + 3 -135.0998286649 4.01E-03 + 4 -135.1224532524 2.88E-03 + 5 -135.1520992703 2.91E-04 + 6 -135.1524089254 5.90E-05 + 7 -135.1524240042 8.40E-06 + 8 -135.1524243409 3.00E-06 + 9 -135.1524243756 9.01E-07 + 10 -135.1524243796 1.08E-07 + 11 -135.1524243797 2.62E-08 + 12 -135.1524243796 5.35E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.00 s wall 25.77 s + SCF energy in the final basis set = -135.1524243796 + Total energy in the final basis set = -135.1524243796 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.304 0.353 0.365 0.369 0.421 0.448 + 0.469 0.484 0.503 0.513 0.527 0.535 0.551 0.586 + 0.597 0.622 0.636 0.674 0.761 0.786 0.817 0.861 + 0.868 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.125 1.168 1.189 1.202 1.214 1.225 1.250 1.307 + 1.318 1.329 1.343 1.363 1.420 1.426 1.460 1.492 + 1.568 1.571 1.605 1.622 1.690 1.751 1.863 1.874 + 2.246 2.267 2.318 2.333 2.418 2.437 2.487 2.553 + 2.606 2.665 2.675 2.678 2.793 2.814 2.835 2.851 + 2.892 2.917 2.942 2.986 2.994 3.001 3.074 3.077 + 3.106 3.123 3.147 3.218 3.222 3.248 3.272 3.312 + 3.318 3.336 3.357 3.403 3.439 3.441 3.474 3.494 + 3.506 3.530 3.558 3.625 3.645 3.656 3.684 3.734 + 3.763 3.786 3.809 3.826 3.849 3.893 3.897 3.926 + 3.931 3.962 3.996 4.034 4.049 4.079 4.115 4.130 + 4.159 4.192 4.199 4.259 4.267 4.313 4.325 4.356 + 4.375 4.466 4.479 4.694 4.706 4.751 4.768 4.817 + 4.834 4.875 4.886 4.932 4.968 5.031 5.106 5.129 + 5.185 5.242 5.269 5.307 5.323 5.358 5.381 5.454 + 5.525 5.556 5.669 5.751 5.778 5.803 5.816 5.887 + 6.041 6.074 6.146 6.721 12.118 12.817 13.408 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.304 0.353 0.365 0.369 0.421 0.448 + 0.469 0.484 0.503 0.513 0.527 0.535 0.551 0.586 + 0.597 0.622 0.636 0.674 0.761 0.786 0.817 0.861 + 0.868 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.125 1.168 1.189 1.202 1.214 1.225 1.250 1.307 + 1.318 1.329 1.343 1.363 1.420 1.426 1.460 1.492 + 1.568 1.571 1.605 1.622 1.690 1.751 1.863 1.874 + 2.246 2.267 2.318 2.333 2.418 2.437 2.487 2.553 + 2.606 2.665 2.675 2.678 2.793 2.814 2.835 2.851 + 2.892 2.917 2.942 2.986 2.994 3.001 3.074 3.077 + 3.106 3.123 3.147 3.218 3.222 3.248 3.272 3.312 + 3.318 3.336 3.357 3.403 3.439 3.441 3.474 3.494 + 3.506 3.530 3.558 3.625 3.645 3.656 3.684 3.734 + 3.763 3.786 3.809 3.826 3.849 3.893 3.897 3.926 + 3.931 3.962 3.996 4.034 4.049 4.079 4.115 4.130 + 4.159 4.192 4.199 4.259 4.267 4.313 4.325 4.356 + 4.375 4.466 4.479 4.694 4.706 4.751 4.768 4.817 + 4.834 4.875 4.886 4.932 4.968 5.031 5.106 5.129 + 5.185 5.242 5.269 5.307 5.323 5.358 5.381 5.454 + 5.525 5.556 5.669 5.751 5.778 5.803 5.816 5.887 + 6.041 6.074 6.146 6.721 12.118 12.817 13.408 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.318126 0.000000 + 2 C -0.124192 0.000000 + 3 N -0.418697 0.000000 + 4 H 0.099031 0.000000 + 5 H 0.095818 0.000000 + 6 H 0.101906 0.000000 + 7 H 0.111411 0.000000 + 8 H 0.113903 0.000000 + 9 H 0.169969 0.000000 + 10 H 0.168977 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1179 Y -0.4399 Z 0.4192 + Tot 1.2724 + Quadrupole Moments (Debye-Ang) + XX -24.5189 XY 2.0038 YY -19.9867 + XZ -0.2242 YZ 0.1138 ZZ -19.1875 + Octopole Moments (Debye-Ang^2) + XXX 3.0926 XXY -3.4422 XYY -0.7269 + YYY 0.4725 XXZ -0.8343 XYZ 1.1657 + YYZ 1.4956 XZZ -2.2512 YZZ 0.1802 + ZZZ 2.5193 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.0935 XXXY 27.6124 XXYY -36.0210 + XYYY 21.3240 YYYY -53.8982 XXXZ 18.4723 + XXYZ -2.7671 XYYZ 5.2347 YYYZ -5.1986 + XXZZ -36.1218 XYZZ 7.1146 YYZZ -18.2219 + XZZZ 13.1196 YZZZ -3.9830 ZZZZ -70.7993 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008193 0.0006384 -0.0005371 -0.0008009 0.0000250 -0.0000132 + 2 0.0019347 0.0018127 -0.0016886 -0.0020421 0.0000458 0.0000705 + 3 -0.0003702 0.0001849 -0.0000486 0.0003707 -0.0000488 0.0001212 + 7 8 9 10 + 1 -0.0001232 0.0002084 -0.0001794 -0.0000373 + 2 0.0000222 -0.0000378 -0.0000424 -0.0000749 + 3 0.0001388 -0.0002080 -0.0000979 -0.0000422 + Max gradient component = 2.042E-03 + RMS gradient = 7.432E-04 + Gradient time: CPU 5.98 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1771912374 -0.4126678670 -0.1642090784 + 2 C -0.2087004604 0.1282130349 -0.5009271795 + 3 N -1.0684469154 0.4062618388 0.6466682917 + 4 H 1.6988019542 -0.7615531724 -1.0555946522 + 5 H 1.0917245489 -1.2643401467 0.5125436163 + 6 H 1.7898545315 0.3435273608 0.3267739113 + 7 H -0.7343397306 -0.5872323136 -1.1338939865 + 8 H -0.1216625781 1.0450252881 -1.0852909704 + 9 H -1.1929409557 -0.4341859291 1.1988596865 + 10 H -0.6274847786 1.0853494390 1.2554281016 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152424380 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 170.000 170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016232 0.044697 0.071589 0.074309 0.081207 0.083509 + 0.114557 0.123538 0.159181 0.160000 0.160030 0.160095 + 0.189373 0.220607 0.295192 0.345443 0.347217 0.347659 + 0.347898 0.348990 0.368704 0.454456 0.456368 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000285 + Step Taken. Stepsize is 0.005948 + + Maximum Tolerance Cnvgd? + Gradient 0.000357 0.000300 NO + Displacement 0.003517 0.001200 NO + Energy change -0.000027 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.008000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1771686849 -0.4128050914 -0.1641284760 + 2 C -0.2087031312 0.1282028287 -0.5009083738 + 3 N -1.0687101675 0.4062221221 0.6465636063 + 4 H 1.6984878963 -0.7614935025 -1.0557729685 + 5 H 1.0909315824 -1.2648423435 0.5123128428 + 6 H 1.7903397373 0.3425625895 0.3272132202 + 7 H -0.7324977999 -0.5877075408 -1.1349849199 + 8 H -0.1234020921 1.0456800658 -1.0841785762 + 9 H -1.1913691538 -0.4338473610 1.1997192673 + 10 H -0.6282487032 1.0864257658 1.2545221184 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9955976568 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525369 + N ( 3) 2.524282 1.460684 + H ( 4) 1.090132 2.176422 3.452375 + H ( 5) 1.091319 2.157833 2.733959 1.755385 + H ( 6) 1.089943 2.174375 2.877534 1.772012 1.762721 + H ( 7) 2.149414 1.090386 2.067571 2.438476 2.548921 3.060741 + H ( 8) 2.159897 1.090525 2.073158 2.566314 3.059723 2.479679 + H ( 9) 2.733221 2.042956 1.013283 3.680472 2.524278 3.202291 + H ( 10) 2.742224 2.043464 1.013063 3.763771 3.005814 2.694959 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743999 + H ( 9) 2.384340 2.923311 + H ( 10) 2.919475 2.392917 1.622140 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0840303851 3.49E-02 + 2 -134.9345007369 1.34E-02 + 3 -135.0998336227 4.01E-03 + 4 -135.1224580831 2.88E-03 + 5 -135.1521007881 2.92E-04 + 6 -135.1524107152 5.90E-05 + 7 -135.1524257903 8.40E-06 + 8 -135.1524261270 3.00E-06 + 9 -135.1524261617 9.01E-07 + 10 -135.1524261657 1.08E-07 + 11 -135.1524261658 2.62E-08 + 12 -135.1524261657 5.34E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.32 s wall 25.53 s + SCF energy in the final basis set = -135.1524261657 + Total energy in the final basis set = -135.1524261657 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.304 0.353 0.365 0.369 0.421 0.448 + 0.469 0.484 0.503 0.513 0.527 0.535 0.551 0.586 + 0.597 0.622 0.636 0.674 0.761 0.786 0.817 0.861 + 0.867 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.125 1.168 1.189 1.202 1.214 1.225 1.250 1.307 + 1.318 1.329 1.343 1.363 1.421 1.426 1.460 1.492 + 1.568 1.571 1.605 1.622 1.690 1.751 1.863 1.874 + 2.246 2.267 2.318 2.333 2.418 2.437 2.487 2.552 + 2.606 2.665 2.675 2.678 2.793 2.814 2.835 2.851 + 2.892 2.917 2.942 2.986 2.993 3.001 3.074 3.077 + 3.106 3.123 3.148 3.218 3.222 3.248 3.272 3.312 + 3.318 3.336 3.356 3.403 3.438 3.441 3.474 3.494 + 3.506 3.530 3.558 3.625 3.645 3.656 3.684 3.734 + 3.763 3.786 3.809 3.826 3.849 3.893 3.897 3.927 + 3.930 3.962 3.996 4.034 4.049 4.079 4.115 4.130 + 4.158 4.191 4.199 4.259 4.267 4.313 4.325 4.356 + 4.374 4.466 4.479 4.694 4.706 4.751 4.768 4.817 + 4.834 4.875 4.886 4.932 4.968 5.032 5.106 5.129 + 5.185 5.242 5.269 5.307 5.323 5.358 5.381 5.454 + 5.525 5.557 5.668 5.751 5.778 5.803 5.815 5.887 + 6.042 6.074 6.146 6.722 12.117 12.816 13.407 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.304 0.353 0.365 0.369 0.421 0.448 + 0.469 0.484 0.503 0.513 0.527 0.535 0.551 0.586 + 0.597 0.622 0.636 0.674 0.761 0.786 0.817 0.861 + 0.867 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.125 1.168 1.189 1.202 1.214 1.225 1.250 1.307 + 1.318 1.329 1.343 1.363 1.421 1.426 1.460 1.492 + 1.568 1.571 1.605 1.622 1.690 1.751 1.863 1.874 + 2.246 2.267 2.318 2.333 2.418 2.437 2.487 2.552 + 2.606 2.665 2.675 2.678 2.793 2.814 2.835 2.851 + 2.892 2.917 2.942 2.986 2.993 3.001 3.074 3.077 + 3.106 3.123 3.148 3.218 3.222 3.248 3.272 3.312 + 3.318 3.336 3.356 3.403 3.438 3.441 3.474 3.494 + 3.506 3.530 3.558 3.625 3.645 3.656 3.684 3.734 + 3.763 3.786 3.809 3.826 3.849 3.893 3.897 3.927 + 3.930 3.962 3.996 4.034 4.049 4.079 4.115 4.130 + 4.158 4.191 4.199 4.259 4.267 4.313 4.325 4.356 + 4.374 4.466 4.479 4.694 4.706 4.751 4.768 4.817 + 4.834 4.875 4.886 4.932 4.968 5.032 5.106 5.129 + 5.185 5.242 5.269 5.307 5.323 5.358 5.381 5.454 + 5.525 5.557 5.668 5.751 5.778 5.803 5.815 5.887 + 6.042 6.074 6.146 6.722 12.117 12.816 13.407 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.318098 0.000000 + 2 C -0.124251 0.000000 + 3 N -0.418584 0.000000 + 4 H 0.099017 0.000000 + 5 H 0.095773 0.000000 + 6 H 0.101962 0.000000 + 7 H 0.111387 0.000000 + 8 H 0.113950 0.000000 + 9 H 0.169815 0.000000 + 10 H 0.169029 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1200 Y -0.4376 Z 0.4192 + Tot 1.2735 + Quadrupole Moments (Debye-Ang) + XX -24.5274 XY 1.9965 YY -19.9812 + XZ -0.2225 YZ 0.1157 ZZ -19.1869 + Octopole Moments (Debye-Ang^2) + XXX 3.1192 XXY -3.4296 XYY -0.7335 + YYY 0.4863 XXZ -0.8372 XYZ 1.1638 + YYZ 1.4973 XZZ -2.2489 YZZ 0.1778 + ZZZ 2.5174 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.1150 XXXY 27.6197 XXYY -36.0242 + XYYY 21.3287 YYYY -53.9026 XXXZ 18.4816 + XXYZ -2.7636 XYYZ 5.2330 YYYZ -5.1973 + XXZZ -36.1255 XYZZ 7.1148 YYZZ -18.2214 + XZZZ 13.1179 YZZZ -3.9848 ZZZZ -70.7938 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008666 0.0006194 -0.0005225 -0.0008130 -0.0000104 -0.0000279 + 2 0.0019537 0.0017501 -0.0014790 -0.0020154 -0.0000193 -0.0000047 + 3 -0.0003619 0.0001667 -0.0000679 0.0003430 0.0000209 0.0000832 + 7 8 9 10 + 1 0.0000597 0.0000007 -0.0001419 -0.0000307 + 2 -0.0000559 -0.0000315 -0.0000324 -0.0000656 + 3 0.0000103 -0.0000660 -0.0001313 0.0000030 + Max gradient component = 2.015E-03 + RMS gradient = 7.198E-04 + Gradient time: CPU 6.01 s wall 6.30 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1771686849 -0.4128050914 -0.1641284760 + 2 C -0.2087031312 0.1282028287 -0.5009083738 + 3 N -1.0687101675 0.4062221221 0.6465636063 + 4 H 1.6984878963 -0.7614935025 -1.0557729685 + 5 H 1.0909315824 -1.2648423435 0.5123128428 + 6 H 1.7903397373 0.3425625895 0.3272132202 + 7 H -0.7324977999 -0.5877075408 -1.1349849199 + 8 H -0.1234020921 1.0456800658 -1.0841785762 + 9 H -1.1913691538 -0.4338473610 1.1997192673 + 10 H -0.6282487032 1.0864257658 1.2545221184 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152426166 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 170.000 170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016142 0.027453 0.070821 0.074664 0.081301 0.083519 + 0.114509 0.141378 0.159463 0.159980 0.160019 0.160106 + 0.199924 0.220888 0.295361 0.347114 0.347627 0.347887 + 0.348200 0.350707 0.368945 0.454296 0.456747 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.005616 + + Maximum Tolerance Cnvgd? + Gradient 0.000107 0.000300 YES + Displacement 0.003642 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005235 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1770652907 -0.4130199011 -0.1640740862 + 2 C -0.2087348051 0.1281141168 -0.5009332028 + 3 N -1.0689731906 0.4059096153 0.6464687204 + 4 H 1.6983853613 -0.7614695478 -1.0558085602 + 5 H 1.0905026414 -1.2651365147 0.5122664300 + 6 H 1.7904234939 0.3420888598 0.3273664526 + 7 H -0.7319076669 -0.5875947605 -1.1357697977 + 8 H -0.1238179337 1.0460876570 -1.0834025505 + 9 H -1.1898879735 -0.4337875375 1.2005897226 + 10 H -0.6290583643 1.0872055454 1.2536546123 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9954125335 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525366 + N ( 3) 2.524344 1.460723 + H ( 4) 1.090129 2.176316 3.452361 + H ( 5) 1.091344 2.157716 2.733814 1.755580 + H ( 6) 1.089913 2.174511 2.877855 1.771859 1.762740 + H ( 7) 2.149150 1.090397 2.068100 2.437817 2.548777 3.060594 + H ( 8) 2.160198 1.090485 2.072583 2.566797 3.059819 2.479960 + H ( 9) 2.732253 2.042933 1.013293 3.679787 2.522917 3.201056 + H ( 10) 2.742757 2.043308 1.013096 3.764069 3.006669 2.695756 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743971 + H ( 9) 2.385787 2.922868 + H ( 10) 2.919740 2.391400 1.621964 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0840175544 3.49E-02 + 2 -134.9344944747 1.34E-02 + 3 -135.0998338988 4.01E-03 + 4 -135.1224594811 2.88E-03 + 5 -135.1521012964 2.92E-04 + 6 -135.1524114229 5.90E-05 + 7 -135.1524264975 8.40E-06 + 8 -135.1524268343 3.00E-06 + 9 -135.1524268690 9.01E-07 + 10 -135.1524268731 1.08E-07 + 11 -135.1524268732 2.62E-08 + 12 -135.1524268731 5.33E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 25.45 s + SCF energy in the final basis set = -135.1524268731 + Total energy in the final basis set = -135.1524268731 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.163 0.179 0.215 + 0.260 0.291 0.304 0.353 0.365 0.369 0.421 0.448 + 0.469 0.484 0.503 0.513 0.527 0.535 0.551 0.586 + 0.597 0.622 0.636 0.674 0.761 0.786 0.817 0.861 + 0.867 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.125 1.168 1.189 1.202 1.214 1.225 1.250 1.308 + 1.318 1.329 1.343 1.363 1.421 1.426 1.460 1.492 + 1.568 1.570 1.605 1.622 1.690 1.751 1.863 1.874 + 2.246 2.267 2.318 2.333 2.418 2.437 2.487 2.552 + 2.606 2.665 2.675 2.678 2.793 2.814 2.835 2.851 + 2.892 2.917 2.943 2.986 2.993 3.001 3.073 3.077 + 3.106 3.123 3.148 3.218 3.222 3.249 3.272 3.312 + 3.318 3.336 3.356 3.403 3.438 3.441 3.474 3.493 + 3.506 3.530 3.558 3.625 3.645 3.656 3.683 3.734 + 3.762 3.786 3.809 3.826 3.849 3.893 3.897 3.927 + 3.930 3.962 3.996 4.034 4.049 4.079 4.115 4.129 + 4.158 4.191 4.199 4.258 4.268 4.313 4.325 4.357 + 4.374 4.466 4.479 4.694 4.706 4.751 4.768 4.817 + 4.834 4.875 4.886 4.932 4.968 5.032 5.106 5.129 + 5.185 5.242 5.269 5.306 5.323 5.358 5.381 5.453 + 5.525 5.557 5.668 5.751 5.778 5.803 5.815 5.887 + 6.042 6.073 6.146 6.722 12.117 12.815 13.407 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.163 0.179 0.215 + 0.260 0.291 0.304 0.353 0.365 0.369 0.421 0.448 + 0.469 0.484 0.503 0.513 0.527 0.535 0.551 0.586 + 0.597 0.622 0.636 0.674 0.761 0.786 0.817 0.861 + 0.867 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.125 1.168 1.189 1.202 1.214 1.225 1.250 1.308 + 1.318 1.329 1.343 1.363 1.421 1.426 1.460 1.492 + 1.568 1.570 1.605 1.622 1.690 1.751 1.863 1.874 + 2.246 2.267 2.318 2.333 2.418 2.437 2.487 2.552 + 2.606 2.665 2.675 2.678 2.793 2.814 2.835 2.851 + 2.892 2.917 2.943 2.986 2.993 3.001 3.073 3.077 + 3.106 3.123 3.148 3.218 3.222 3.249 3.272 3.312 + 3.318 3.336 3.356 3.403 3.438 3.441 3.474 3.493 + 3.506 3.530 3.558 3.625 3.645 3.656 3.683 3.734 + 3.762 3.786 3.809 3.826 3.849 3.893 3.897 3.927 + 3.930 3.962 3.996 4.034 4.049 4.079 4.115 4.129 + 4.158 4.191 4.199 4.258 4.268 4.313 4.325 4.357 + 4.374 4.466 4.479 4.694 4.706 4.751 4.768 4.817 + 4.834 4.875 4.886 4.932 4.968 5.032 5.106 5.129 + 5.185 5.242 5.269 5.306 5.323 5.358 5.381 5.453 + 5.525 5.557 5.668 5.751 5.778 5.803 5.815 5.887 + 6.042 6.073 6.146 6.722 12.117 12.815 13.407 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.318080 0.000000 + 2 C -0.124280 0.000000 + 3 N -0.418491 0.000000 + 4 H 0.099015 0.000000 + 5 H 0.095759 0.000000 + 6 H 0.101975 0.000000 + 7 H 0.111386 0.000000 + 8 H 0.113964 0.000000 + 9 H 0.169720 0.000000 + 10 H 0.169034 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1219 Y -0.4353 Z 0.4192 + Tot 1.2743 + Quadrupole Moments (Debye-Ang) + XX -24.5340 XY 1.9908 YY -19.9769 + XZ -0.2216 YZ 0.1161 ZZ -19.1866 + Octopole Moments (Debye-Ang^2) + XXX 3.1434 XXY -3.4172 XYY -0.7380 + YYY 0.5033 XXZ -0.8417 XYZ 1.1605 + YYZ 1.5002 XZZ -2.2467 YZZ 0.1772 + ZZZ 2.5173 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.1373 XXXY 27.6151 XXYY -36.0215 + XYYY 21.3255 YYYY -53.8978 XXXZ 18.4904 + XXYZ -2.7576 XYYZ 5.2295 YYYZ -5.1920 + XXZZ -36.1271 XYZZ 7.1145 YYZZ -18.2211 + XZZZ 13.1160 YZZZ -3.9860 ZZZZ -70.7906 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008687 0.0006200 -0.0005379 -0.0008106 -0.0000297 -0.0000224 + 2 0.0019271 0.0016911 -0.0014092 -0.0019854 -0.0000233 -0.0000235 + 3 -0.0003495 0.0001654 -0.0001020 0.0003324 0.0000438 0.0000609 + 7 8 9 10 + 1 0.0001154 -0.0000607 -0.0001227 -0.0000201 + 2 -0.0000670 -0.0000177 -0.0000272 -0.0000649 + 3 -0.0000353 -0.0000123 -0.0001244 0.0000209 + Max gradient component = 1.985E-03 + RMS gradient = 7.053E-04 + Gradient time: CPU 5.94 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1770652907 -0.4130199011 -0.1640740862 + 2 C -0.2087348051 0.1281141168 -0.5009332028 + 3 N -1.0689731906 0.4059096153 0.6464687204 + 4 H 1.6983853613 -0.7614695478 -1.0558085602 + 5 H 1.0905026414 -1.2651365147 0.5122664300 + 6 H 1.7904234939 0.3420888598 0.3273664526 + 7 H -0.7319076669 -0.5875947605 -1.1357697977 + 8 H -0.1238179337 1.0460876570 -1.0834025505 + 9 H -1.1898879735 -0.4337875375 1.2005897226 + 10 H -0.6290583643 1.0872055454 1.2536546123 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152426873 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 170.000 170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.006442 0.016855 0.071941 0.074904 0.081318 0.083573 + 0.114569 0.156899 0.159915 0.160004 0.160091 0.173671 + 0.216931 0.235478 0.295271 0.347103 0.347660 0.347879 + 0.348611 0.357613 0.369520 0.454346 0.457997 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000226 + Step Taken. Stepsize is 0.018340 + + Maximum Tolerance Cnvgd? + Gradient 0.000118 0.000300 YES + Displacement 0.011595 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525366 + N ( 3) 2.524344 1.460723 + H ( 4) 1.090129 2.176316 3.452361 + H ( 5) 1.091344 2.157716 2.733814 1.755580 + H ( 6) 1.089913 2.174511 2.877855 1.771859 1.762740 + H ( 7) 2.149150 1.090397 2.068100 2.437817 2.548777 3.060594 + H ( 8) 2.160198 1.090485 2.072583 2.566797 3.059819 2.479960 + H ( 9) 2.732253 2.042933 1.013293 3.679787 2.522917 3.201056 + H ( 10) 2.742757 2.043308 1.013096 3.764069 3.006669 2.695756 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743971 + H ( 9) 2.385787 2.922868 + H ( 10) 2.919740 2.391400 1.621964 + + Final energy is -135.152426873099 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1770652907 -0.4130199011 -0.1640740862 + 2 C -0.2087348051 0.1281141168 -0.5009332028 + 3 N -1.0689731906 0.4059096153 0.6464687204 + 4 H 1.6983853613 -0.7614695478 -1.0558085602 + 5 H 1.0905026414 -1.2651365147 0.5122664300 + 6 H 1.7904234939 0.3420888598 0.3273664526 + 7 H -0.7319076669 -0.5875947605 -1.1357697977 + 8 H -0.1238179337 1.0460876570 -1.0834025505 + 9 H -1.1898879735 -0.4337875375 1.2005897226 + 10 H -0.6290583643 1.0872055454 1.2536546123 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090397 +H 1 1.090485 2 106.195861 +N 1 1.460723 2 107.433074 3 -115.116844 0 +H 4 1.013096 1 110.056708 2 178.602054 0 +H 4 1.013293 1 110.012909 2 -64.542919 0 +C 1 1.525366 2 109.367145 3 118.936356 0 +H 7 1.089913 1 111.411443 2 -170.482591 0 +H 7 1.090129 1 111.543675 2 -48.767380 0 +H 7 1.091344 1 109.986134 2 70.010291 0 +$end + +PES scan, value: 170.0000 energy: -135.1524268731 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525366 + N ( 3) 2.524344 1.460723 + H ( 4) 1.090129 2.176316 3.452361 + H ( 5) 1.091344 2.157716 2.733814 1.755580 + H ( 6) 1.089913 2.174511 2.877855 1.771859 1.762740 + H ( 7) 2.149150 1.090397 2.068100 2.437817 2.548777 3.060594 + H ( 8) 2.160198 1.090485 2.072583 2.566797 3.059819 2.479960 + H ( 9) 2.732253 2.042933 1.013293 3.679787 2.522917 3.201056 + H ( 10) 2.742757 2.043308 1.013096 3.764069 3.006669 2.695756 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743971 + H ( 9) 2.385787 2.922868 + H ( 10) 2.919740 2.391400 1.621964 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0840175606 3.49E-02 + 2 -134.9344944809 1.34E-02 + 3 -135.0998339050 4.01E-03 + 4 -135.1224594873 2.88E-03 + 5 -135.1521013026 2.92E-04 + 6 -135.1524114290 5.90E-05 + 7 -135.1524265037 8.40E-06 + 8 -135.1524268405 3.00E-06 + 9 -135.1524268752 9.01E-07 + 10 -135.1524268792 1.08E-07 + 11 -135.1524268793 2.62E-08 + 12 -135.1524268793 5.33E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.92 s wall 24.49 s + SCF energy in the final basis set = -135.1524268793 + Total energy in the final basis set = -135.1524268793 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.163 0.179 0.215 + 0.260 0.291 0.304 0.353 0.365 0.369 0.421 0.448 + 0.469 0.484 0.503 0.513 0.527 0.535 0.551 0.586 + 0.597 0.622 0.636 0.674 0.761 0.786 0.817 0.861 + 0.867 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.125 1.168 1.189 1.202 1.214 1.225 1.250 1.308 + 1.318 1.329 1.343 1.363 1.421 1.426 1.460 1.492 + 1.568 1.570 1.605 1.622 1.690 1.751 1.863 1.874 + 2.246 2.267 2.318 2.333 2.418 2.437 2.487 2.552 + 2.606 2.665 2.675 2.678 2.793 2.814 2.835 2.851 + 2.892 2.917 2.943 2.986 2.993 3.001 3.073 3.077 + 3.106 3.123 3.148 3.218 3.222 3.249 3.272 3.312 + 3.318 3.336 3.356 3.403 3.438 3.441 3.474 3.493 + 3.506 3.530 3.558 3.625 3.645 3.656 3.683 3.734 + 3.762 3.786 3.809 3.826 3.849 3.893 3.897 3.927 + 3.930 3.962 3.996 4.034 4.049 4.079 4.115 4.129 + 4.158 4.191 4.199 4.258 4.268 4.313 4.325 4.357 + 4.374 4.466 4.479 4.694 4.706 4.751 4.768 4.817 + 4.834 4.875 4.886 4.932 4.968 5.032 5.106 5.129 + 5.185 5.242 5.269 5.306 5.323 5.358 5.381 5.453 + 5.525 5.557 5.668 5.751 5.778 5.803 5.815 5.887 + 6.042 6.073 6.146 6.722 12.117 12.815 13.407 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.163 0.179 0.215 + 0.260 0.291 0.304 0.353 0.365 0.369 0.421 0.448 + 0.469 0.484 0.503 0.513 0.527 0.535 0.551 0.586 + 0.597 0.622 0.636 0.674 0.761 0.786 0.817 0.861 + 0.867 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.125 1.168 1.189 1.202 1.214 1.225 1.250 1.308 + 1.318 1.329 1.343 1.363 1.421 1.426 1.460 1.492 + 1.568 1.570 1.605 1.622 1.690 1.751 1.863 1.874 + 2.246 2.267 2.318 2.333 2.418 2.437 2.487 2.552 + 2.606 2.665 2.675 2.678 2.793 2.814 2.835 2.851 + 2.892 2.917 2.943 2.986 2.993 3.001 3.073 3.077 + 3.106 3.123 3.148 3.218 3.222 3.249 3.272 3.312 + 3.318 3.336 3.356 3.403 3.438 3.441 3.474 3.493 + 3.506 3.530 3.558 3.625 3.645 3.656 3.683 3.734 + 3.762 3.786 3.809 3.826 3.849 3.893 3.897 3.927 + 3.930 3.962 3.996 4.034 4.049 4.079 4.115 4.129 + 4.158 4.191 4.199 4.258 4.268 4.313 4.325 4.357 + 4.374 4.466 4.479 4.694 4.706 4.751 4.768 4.817 + 4.834 4.875 4.886 4.932 4.968 5.032 5.106 5.129 + 5.185 5.242 5.269 5.306 5.323 5.358 5.381 5.453 + 5.525 5.557 5.668 5.751 5.778 5.803 5.815 5.887 + 6.042 6.073 6.146 6.722 12.117 12.815 13.407 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.318080 0.000000 + 2 C -0.124280 0.000000 + 3 N -0.418491 0.000000 + 4 H 0.099015 0.000000 + 5 H 0.095759 0.000000 + 6 H 0.101975 0.000000 + 7 H 0.111386 0.000000 + 8 H 0.113964 0.000000 + 9 H 0.169720 0.000000 + 10 H 0.169034 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1219 Y -0.4353 Z 0.4192 + Tot 1.2743 + Quadrupole Moments (Debye-Ang) + XX -24.5340 XY 1.9908 YY -19.9769 + XZ -0.2216 YZ 0.1161 ZZ -19.1866 + Octopole Moments (Debye-Ang^2) + XXX 3.1434 XXY -3.4172 XYY -0.7380 + YYY 0.5033 XXZ -0.8417 XYZ 1.1605 + YYZ 1.5002 XZZ -2.2467 YZZ 0.1772 + ZZZ 2.5173 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.1373 XXXY 27.6151 XXYY -36.0215 + XYYY 21.3255 YYYY -53.8978 XXXZ 18.4904 + XXYZ -2.7576 XYYZ 5.2295 YYYZ -5.1920 + XXZZ -36.1271 XYZZ 7.1145 YYZZ -18.2211 + XZZZ 13.1160 YZZZ -3.9860 ZZZZ -70.7906 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008687 0.0006200 -0.0005379 -0.0008106 -0.0000297 -0.0000224 + 2 0.0019271 0.0016911 -0.0014092 -0.0019854 -0.0000233 -0.0000235 + 3 -0.0003495 0.0001654 -0.0001020 0.0003324 0.0000438 0.0000609 + 7 8 9 10 + 1 0.0001154 -0.0000607 -0.0001227 -0.0000201 + 2 -0.0000670 -0.0000177 -0.0000272 -0.0000649 + 3 -0.0000353 -0.0000123 -0.0001244 0.0000209 + Max gradient component = 1.985E-03 + RMS gradient = 7.053E-04 + Gradient time: CPU 6.00 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1770652907 -0.4130199011 -0.1640740862 + 2 C -0.2087348051 0.1281141168 -0.5009332028 + 3 N -1.0689731906 0.4059096153 0.6464687204 + 4 H 1.6983853613 -0.7614695478 -1.0558085602 + 5 H 1.0905026414 -1.2651365147 0.5122664300 + 6 H 1.7904234939 0.3420888598 0.3273664526 + 7 H -0.7319076669 -0.5875947605 -1.1357697977 + 8 H -0.1238179337 1.0460876570 -1.0834025505 + 9 H -1.1898879735 -0.4337875375 1.2005897226 + 10 H -0.6290583643 1.0872055454 1.2536546123 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152426879 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 170.000 180.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.054012 0.071845 0.075586 0.081275 + 0.083377 0.114426 0.135987 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220103 0.298555 0.346578 0.347567 + 0.347668 0.347977 0.348226 0.368740 0.454256 0.454580 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01496803 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01505140 + Step Taken. Stepsize is 0.171969 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171952 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.299817 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1645251860 -0.4446715808 -0.1618655633 + 2 C -0.2226352054 0.0911345082 -0.5015744553 + 3 N -1.0608551644 0.4278763082 0.6463621368 + 4 H 1.7329689888 -0.6770172107 -1.0625651380 + 5 H 1.1145818171 -1.3125861301 0.4978156650 + 6 H 1.7388237377 0.3294923341 0.3468934132 + 7 H -0.7339593540 -0.6080298577 -1.1638799947 + 8 H -0.1331875075 1.0262094518 -1.0555290627 + 9 H -1.2050036688 -0.3926562056 1.2231929856 + 10 H -0.5912619762 1.1086459155 1.2315077538 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0053299544 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525354 + N ( 3) 2.523270 1.460742 + H ( 4) 1.090125 2.174662 3.456396 + H ( 5) 1.091306 2.181138 2.789947 1.794753 + H ( 6) 1.089947 2.150357 2.817368 1.731955 1.763201 + H ( 7) 2.152896 1.090382 2.111146 2.469972 2.583551 3.045659 + H ( 8) 2.155501 1.090519 2.028547 2.526573 3.072421 2.440621 + H ( 9) 2.745134 2.043018 1.013305 3.733261 2.598638 3.155237 + H ( 10) 2.727100 2.043230 1.013094 3.722017 3.051323 2.611307 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744536 + H ( 9) 2.442619 2.890423 + H ( 10) 2.950461 2.333916 1.621930 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.52E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0848990857 3.49E-02 + 2 -134.9334093612 1.34E-02 + 3 -135.0988486678 4.02E-03 + 4 -135.1215896287 2.88E-03 + 5 -135.1512977703 2.93E-04 + 6 -135.1516105280 5.91E-05 + 7 -135.1516256418 8.42E-06 + 8 -135.1516259802 3.01E-06 + 9 -135.1516260152 9.04E-07 + 10 -135.1516260192 1.10E-07 + 11 -135.1516260193 2.74E-08 + 12 -135.1516260192 6.11E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.33 s wall 25.40 s + SCF energy in the final basis set = -135.1516260192 + Total energy in the final basis set = -135.1516260192 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.479 -0.472 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.161 0.178 0.214 + 0.259 0.290 0.306 0.358 0.361 0.369 0.422 0.447 + 0.469 0.484 0.503 0.513 0.526 0.536 0.550 0.586 + 0.597 0.621 0.639 0.676 0.760 0.796 0.811 0.853 + 0.867 0.949 0.969 1.009 1.025 1.056 1.096 1.103 + 1.125 1.163 1.194 1.199 1.211 1.218 1.251 1.311 + 1.320 1.336 1.345 1.361 1.419 1.428 1.460 1.493 + 1.562 1.575 1.606 1.620 1.689 1.752 1.857 1.882 + 2.243 2.285 2.300 2.338 2.418 2.443 2.484 2.552 + 2.606 2.662 2.676 2.682 2.792 2.816 2.832 2.848 + 2.896 2.915 2.942 2.983 2.994 3.002 3.072 3.086 + 3.106 3.120 3.148 3.213 3.223 3.251 3.275 3.308 + 3.311 3.333 3.363 3.401 3.434 3.450 3.472 3.494 + 3.500 3.536 3.557 3.625 3.649 3.654 3.689 3.731 + 3.754 3.788 3.819 3.830 3.851 3.891 3.895 3.925 + 3.929 3.962 3.996 4.030 4.043 4.079 4.120 4.134 + 4.148 4.192 4.201 4.254 4.273 4.311 4.322 4.351 + 4.379 4.464 4.477 4.688 4.708 4.756 4.772 4.820 + 4.839 4.876 4.883 4.929 4.975 5.031 5.105 5.137 + 5.189 5.236 5.255 5.315 5.338 5.360 5.384 5.459 + 5.528 5.559 5.665 5.733 5.790 5.794 5.825 5.889 + 6.034 6.074 6.155 6.719 12.135 12.814 13.411 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.479 -0.472 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.161 0.178 0.214 + 0.259 0.290 0.306 0.358 0.361 0.369 0.422 0.447 + 0.469 0.484 0.503 0.513 0.526 0.536 0.550 0.586 + 0.597 0.621 0.639 0.676 0.760 0.796 0.811 0.853 + 0.867 0.949 0.969 1.009 1.025 1.056 1.096 1.103 + 1.125 1.163 1.194 1.199 1.211 1.218 1.251 1.311 + 1.320 1.336 1.345 1.361 1.419 1.428 1.460 1.493 + 1.562 1.575 1.606 1.620 1.689 1.752 1.857 1.882 + 2.243 2.285 2.300 2.338 2.418 2.443 2.484 2.552 + 2.606 2.662 2.676 2.682 2.792 2.816 2.832 2.848 + 2.896 2.915 2.942 2.983 2.994 3.002 3.072 3.086 + 3.106 3.120 3.148 3.213 3.223 3.251 3.275 3.308 + 3.311 3.333 3.363 3.401 3.434 3.450 3.472 3.494 + 3.500 3.536 3.557 3.625 3.649 3.654 3.689 3.731 + 3.754 3.788 3.819 3.830 3.851 3.891 3.895 3.925 + 3.929 3.962 3.996 4.030 4.043 4.079 4.120 4.134 + 4.148 4.192 4.201 4.254 4.273 4.311 4.322 4.351 + 4.379 4.464 4.477 4.688 4.708 4.756 4.772 4.820 + 4.839 4.876 4.883 4.929 4.975 5.031 5.105 5.137 + 5.189 5.236 5.255 5.315 5.338 5.360 5.384 5.459 + 5.528 5.559 5.665 5.733 5.790 5.794 5.825 5.889 + 6.034 6.074 6.155 6.719 12.135 12.814 13.411 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.316736 0.000000 + 2 C -0.125917 0.000000 + 3 N -0.417809 0.000000 + 4 H 0.098785 0.000000 + 5 H 0.099813 0.000000 + 6 H 0.097231 0.000000 + 7 H 0.112734 0.000000 + 8 H 0.113605 0.000000 + 9 H 0.167082 0.000000 + 10 H 0.171212 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1243 Y -0.4250 Z 0.4171 + Tot 1.2723 + Quadrupole Moments (Debye-Ang) + XX -24.4485 XY 2.0832 YY -20.0870 + XZ -0.2465 YZ 0.0780 ZZ -19.1669 + Octopole Moments (Debye-Ang^2) + XXX 3.2525 XXY -3.2898 XYY -0.5826 + YYY 1.1731 XXZ -0.9791 XYZ 1.0349 + YYZ 1.6446 XZZ -2.1421 YZZ 0.3244 + ZZZ 2.4587 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.0596 XXXY 28.5198 XXYY -36.4880 + XYYY 22.2537 YYYY -55.0206 XXXZ 17.4960 + XXYZ -3.3592 XYYZ 5.6080 YYYZ -6.0292 + XXZZ -35.6201 XYZZ 7.5767 YYZZ -18.6557 + XZZZ 12.8010 YZZZ -4.6110 ZZZZ -70.7916 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0020943 -0.0031627 0.0026907 0.0014721 -0.0000374 0.0001550 + 2 -0.0077713 -0.0069900 0.0069689 0.0050776 0.0008061 0.0001187 + 3 0.0003636 -0.0005280 -0.0000095 0.0002056 0.0033694 -0.0035206 + 7 8 9 10 + 1 0.0038653 -0.0030283 0.0005182 -0.0003786 + 2 -0.0001057 0.0019970 -0.0002507 0.0001493 + 3 -0.0039963 0.0043871 -0.0012178 0.0009465 + Max gradient component = 7.771E-03 + RMS gradient = 3.154E-03 + Gradient time: CPU 5.95 s wall 6.61 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1645251860 -0.4446715808 -0.1618655633 + 2 C -0.2226352054 0.0911345082 -0.5015744553 + 3 N -1.0608551644 0.4278763082 0.6463621368 + 4 H 1.7329689888 -0.6770172107 -1.0625651380 + 5 H 1.1145818171 -1.3125861301 0.4978156650 + 6 H 1.7388237377 0.3294923341 0.3468934132 + 7 H -0.7339593540 -0.6080298577 -1.1638799947 + 8 H -0.1331875075 1.0262094518 -1.0555290627 + 9 H -1.2050036688 -0.3926562056 1.2231929856 + 10 H -0.5912619762 1.1086459155 1.2315077538 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151626019 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 179.852 180.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.951745 0.044996 0.062028 0.071854 0.075877 0.081280 + 0.083377 0.114427 0.149964 0.160000 0.166248 0.220127 + 0.298570 0.346885 0.347610 0.347775 0.348002 0.349668 + 0.368758 0.454334 0.454707 1.054167 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00007111 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079924 + Step Taken. Stepsize is 0.088373 + + Maximum Tolerance Cnvgd? + Gradient 0.009734 0.000300 NO + Displacement 0.063938 0.001200 NO + Energy change 0.000801 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.077787 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1666630148 -0.4397831816 -0.1628404047 + 2 C -0.2220404584 0.0919585821 -0.5013601323 + 3 N -1.0623900662 0.4245963042 0.6465420468 + 4 H 1.7388624082 -0.6672318847 -1.0630549669 + 5 H 1.1149086298 -1.3158177854 0.4831501717 + 6 H 1.7382870057 0.3282764057 0.3616809898 + 7 H -0.7505722685 -0.6068502182 -1.1490445158 + 8 H -0.1200547175 1.0173744147 -1.0709548905 + 9 H -1.2091967882 -0.3915977132 1.2297116357 + 10 H -0.5904699065 1.1074726093 1.2265278067 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9901855266 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525071 + N ( 3) 2.524070 1.460998 + H ( 4) 1.090656 2.176468 3.458587 + H ( 5) 1.089688 2.176816 2.792198 1.789059 + H ( 6) 1.091692 2.154894 2.816774 1.738076 1.762499 + H ( 7) 2.162476 1.089575 2.094097 2.491651 2.578122 3.057969 + H ( 8) 2.145605 1.091437 2.046748 2.508692 3.063358 2.445554 + H ( 9) 2.754312 2.050589 1.013810 3.744837 2.610173 3.155845 + H ( 10) 2.722473 2.037794 1.012626 3.717197 3.055039 2.603501 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744063 + H ( 9) 2.432108 2.909381 + H ( 10) 2.933919 2.346878 1.621741 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000061 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.55E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0837917473 3.49E-02 + 2 -134.9339118808 1.34E-02 + 3 -135.0994109473 4.02E-03 + 4 -135.1221415310 2.88E-03 + 5 -135.1518484722 2.93E-04 + 6 -135.1521611509 5.91E-05 + 7 -135.1521762745 8.42E-06 + 8 -135.1521766131 3.01E-06 + 9 -135.1521766480 9.03E-07 + 10 -135.1521766521 1.11E-07 + 11 -135.1521766522 2.77E-08 + 12 -135.1521766521 6.27E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.18 s wall 24.99 s + SCF energy in the final basis set = -135.1521766521 + Total energy in the final basis set = -135.1521766521 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.161 0.178 0.214 + 0.260 0.291 0.305 0.358 0.361 0.368 0.422 0.447 + 0.468 0.484 0.503 0.513 0.527 0.536 0.551 0.586 + 0.597 0.623 0.639 0.676 0.760 0.794 0.811 0.854 + 0.866 0.950 0.969 1.008 1.025 1.057 1.095 1.102 + 1.125 1.169 1.190 1.200 1.210 1.219 1.251 1.310 + 1.320 1.336 1.345 1.359 1.421 1.426 1.461 1.493 + 1.565 1.573 1.606 1.620 1.689 1.752 1.861 1.882 + 2.246 2.285 2.299 2.335 2.418 2.443 2.485 2.553 + 2.606 2.668 2.676 2.677 2.792 2.815 2.834 2.847 + 2.895 2.915 2.941 2.986 2.994 3.000 3.074 3.086 + 3.106 3.118 3.149 3.217 3.223 3.245 3.275 3.308 + 3.313 3.336 3.358 3.401 3.436 3.449 3.471 3.496 + 3.500 3.536 3.557 3.627 3.648 3.654 3.687 3.735 + 3.757 3.788 3.815 3.831 3.851 3.892 3.895 3.922 + 3.933 3.961 3.996 4.028 4.045 4.079 4.122 4.134 + 4.147 4.190 4.202 4.256 4.274 4.311 4.323 4.354 + 4.376 4.465 4.480 4.694 4.707 4.753 4.771 4.818 + 4.832 4.874 4.884 4.931 4.971 5.030 5.105 5.134 + 5.188 5.245 5.258 5.314 5.332 5.359 5.383 5.460 + 5.527 5.559 5.665 5.745 5.783 5.796 5.822 5.888 + 6.036 6.073 6.152 6.720 12.141 12.817 13.408 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.161 0.178 0.214 + 0.260 0.291 0.305 0.358 0.361 0.368 0.422 0.447 + 0.468 0.484 0.503 0.513 0.527 0.536 0.551 0.586 + 0.597 0.623 0.639 0.676 0.760 0.794 0.811 0.854 + 0.866 0.950 0.969 1.008 1.025 1.057 1.095 1.102 + 1.125 1.169 1.190 1.200 1.210 1.219 1.251 1.310 + 1.320 1.336 1.345 1.359 1.421 1.426 1.461 1.493 + 1.565 1.573 1.606 1.620 1.689 1.752 1.861 1.882 + 2.246 2.285 2.299 2.335 2.418 2.443 2.485 2.553 + 2.606 2.668 2.676 2.677 2.792 2.815 2.834 2.847 + 2.895 2.915 2.941 2.986 2.994 3.000 3.074 3.086 + 3.106 3.118 3.149 3.217 3.223 3.245 3.275 3.308 + 3.313 3.336 3.358 3.401 3.436 3.449 3.471 3.496 + 3.500 3.536 3.557 3.627 3.648 3.654 3.687 3.735 + 3.757 3.788 3.815 3.831 3.851 3.892 3.895 3.922 + 3.933 3.961 3.996 4.028 4.045 4.079 4.122 4.134 + 4.147 4.190 4.202 4.256 4.274 4.311 4.323 4.354 + 4.376 4.465 4.480 4.694 4.707 4.753 4.771 4.818 + 4.832 4.874 4.884 4.931 4.971 5.030 5.105 5.134 + 5.188 5.245 5.258 5.314 5.332 5.359 5.383 5.460 + 5.527 5.559 5.665 5.745 5.783 5.796 5.822 5.888 + 6.036 6.073 6.152 6.720 12.141 12.817 13.408 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.316513 0.000000 + 2 C -0.125452 0.000000 + 3 N -0.417998 0.000000 + 4 H 0.098834 0.000000 + 5 H 0.099846 0.000000 + 6 H 0.096899 0.000000 + 7 H 0.112822 0.000000 + 8 H 0.113296 0.000000 + 9 H 0.168346 0.000000 + 10 H 0.169920 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1210 Y -0.4282 Z 0.4179 + Tot 1.2707 + Quadrupole Moments (Debye-Ang) + XX -24.4084 XY 2.1115 YY -20.1126 + XZ -0.2602 YZ 0.0569 ZZ -19.1674 + Octopole Moments (Debye-Ang^2) + XXX 3.1959 XXY -3.3369 XYY -0.5740 + YYY 1.0795 XXZ -0.9459 XYZ 1.0562 + YYZ 1.6235 XZZ -2.1680 YZZ 0.3325 + ZZZ 2.4786 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.4234 XXXY 28.3492 XXYY -36.5061 + XYYY 22.0797 YYYY -54.7110 XXXZ 17.5709 + XXYZ -3.3048 XYYZ 5.6073 YYYZ -5.9620 + XXZZ -35.5943 XYZZ 7.6016 YYZZ -18.6690 + XZZZ 12.7881 YZZZ -4.7064 ZZZZ -70.8087 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0019622 -0.0021367 0.0010788 0.0015357 -0.0002932 0.0010130 + 2 -0.0063373 -0.0052678 0.0035441 0.0041749 0.0014921 0.0006219 + 3 0.0002262 -0.0004737 0.0001473 0.0001039 0.0022510 -0.0023619 + 7 8 9 10 + 1 0.0015613 -0.0006657 -0.0002630 0.0001319 + 2 0.0008094 0.0013659 -0.0001293 -0.0002739 + 3 -0.0023370 0.0024795 0.0000790 -0.0001143 + Max gradient component = 6.337E-03 + RMS gradient = 2.174E-03 + Gradient time: CPU 5.84 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1666630148 -0.4397831816 -0.1628404047 + 2 C -0.2220404584 0.0919585821 -0.5013601323 + 3 N -1.0623900662 0.4245963042 0.6465420468 + 4 H 1.7388624082 -0.6672318847 -1.0630549669 + 5 H 1.1149086298 -1.3158177854 0.4831501717 + 6 H 1.7382870057 0.3282764057 0.3616809898 + 7 H -0.7505722685 -0.6068502182 -1.1490445158 + 8 H -0.1200547175 1.0173744147 -1.0709548905 + 9 H -1.2091967882 -0.3915977132 1.2297116357 + 10 H -0.5904699065 1.1074726093 1.2265278067 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152176652 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 180.000 180.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.940718 0.026118 0.045053 0.071842 0.075198 0.081277 + 0.083391 0.114428 0.143233 0.159705 0.160000 0.203836 + 0.220110 0.298577 0.347088 0.347584 0.347774 0.347980 + 0.354304 0.370199 0.454432 0.457239 1.070517 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00075497 + Step Taken. Stepsize is 0.166090 + + Maximum Tolerance Cnvgd? + Gradient 0.003433 0.000300 NO + Displacement 0.121095 0.001200 NO + Energy change -0.000551 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.134419 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1694268270 -0.4319970050 -0.1635700071 + 2 C -0.2191637003 0.0980419864 -0.5004704999 + 3 N -1.0617779244 0.4254955983 0.6462540692 + 4 H 1.7434088874 -0.6555740356 -1.0641704287 + 5 H 1.1132765204 -1.3296080762 0.4505908564 + 6 H 1.7327094195 0.3189488235 0.3953089805 + 7 H -0.7629561957 -0.6119168037 -1.1220387929 + 8 H -0.1134462848 1.0063068885 -1.0978568772 + 9 H -1.1952093585 -0.3904059210 1.2323841423 + 10 H -0.6022713374 1.1191060777 1.2239262979 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0048848269 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524017 + N ( 3) 2.523764 1.460206 + H ( 4) 1.091111 2.176554 3.458806 + H ( 5) 1.089060 2.172119 2.801702 1.773666 + H ( 6) 1.092498 2.158942 2.807754 1.754961 1.761957 + H ( 7) 2.164518 1.089082 2.071806 2.507413 2.551175 3.065486 + H ( 8) 2.141815 1.092242 2.068477 2.492167 3.059254 2.471901 + H ( 9) 2.746256 2.047934 1.013434 3.738978 2.611974 3.126753 + H ( 10) 2.733127 2.040316 1.012890 3.726539 3.088261 2.603650 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743874 + H ( 9) 2.404000 2.924216 + H ( 10) 2.919899 2.375363 1.621812 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000061 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0851309459 3.49E-02 + 2 -134.9344517349 1.34E-02 + 3 -135.0998661926 4.02E-03 + 4 -135.1226088184 2.88E-03 + 5 -135.1523210955 2.92E-04 + 6 -135.1526322950 5.91E-05 + 7 -135.1526474269 8.43E-06 + 8 -135.1526477654 3.02E-06 + 9 -135.1526478005 9.01E-07 + 10 -135.1526478046 1.10E-07 + 11 -135.1526478047 2.74E-08 + 12 -135.1526478046 6.10E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.89 s wall 25.44 s + SCF energy in the final basis set = -135.1526478046 + Total energy in the final basis set = -135.1526478046 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.824 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.214 + 0.260 0.291 0.304 0.358 0.361 0.368 0.422 0.448 + 0.469 0.484 0.503 0.513 0.528 0.535 0.551 0.586 + 0.596 0.624 0.639 0.676 0.760 0.791 0.811 0.855 + 0.864 0.951 0.969 1.008 1.025 1.057 1.095 1.103 + 1.124 1.177 1.184 1.202 1.209 1.219 1.251 1.309 + 1.320 1.335 1.345 1.359 1.423 1.425 1.462 1.493 + 1.569 1.571 1.606 1.619 1.690 1.752 1.867 1.879 + 2.250 2.286 2.298 2.332 2.419 2.442 2.486 2.553 + 2.607 2.668 2.675 2.677 2.792 2.814 2.835 2.847 + 2.894 2.915 2.941 2.990 2.994 2.997 3.076 3.091 + 3.105 3.115 3.151 3.221 3.227 3.238 3.275 3.309 + 3.315 3.336 3.356 3.402 3.440 3.446 3.473 3.495 + 3.504 3.533 3.559 3.632 3.644 3.654 3.686 3.736 + 3.767 3.784 3.817 3.828 3.850 3.892 3.898 3.920 + 3.933 3.959 3.994 4.026 4.047 4.080 4.124 4.134 + 4.150 4.190 4.204 4.258 4.274 4.311 4.328 4.355 + 4.372 4.467 4.483 4.698 4.706 4.756 4.765 4.817 + 4.828 4.872 4.884 4.934 4.969 5.031 5.104 5.134 + 5.190 5.258 5.266 5.310 5.321 5.358 5.382 5.461 + 5.527 5.559 5.665 5.751 5.781 5.805 5.814 5.888 + 6.040 6.074 6.150 6.719 12.150 12.832 13.412 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.824 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.214 + 0.260 0.291 0.304 0.358 0.361 0.368 0.422 0.448 + 0.469 0.484 0.503 0.513 0.528 0.535 0.551 0.586 + 0.596 0.624 0.639 0.676 0.760 0.791 0.811 0.855 + 0.864 0.951 0.969 1.008 1.025 1.057 1.095 1.103 + 1.124 1.177 1.184 1.202 1.209 1.219 1.251 1.309 + 1.320 1.335 1.345 1.359 1.423 1.425 1.462 1.493 + 1.569 1.571 1.606 1.619 1.690 1.752 1.867 1.879 + 2.250 2.286 2.298 2.332 2.419 2.442 2.486 2.553 + 2.607 2.668 2.675 2.677 2.792 2.814 2.835 2.847 + 2.894 2.915 2.941 2.990 2.994 2.997 3.076 3.091 + 3.105 3.115 3.151 3.221 3.227 3.238 3.275 3.309 + 3.315 3.336 3.356 3.402 3.440 3.446 3.473 3.495 + 3.504 3.533 3.559 3.632 3.644 3.654 3.686 3.736 + 3.767 3.784 3.817 3.828 3.850 3.892 3.898 3.920 + 3.933 3.959 3.994 4.026 4.047 4.080 4.124 4.134 + 4.150 4.190 4.204 4.258 4.274 4.311 4.328 4.355 + 4.372 4.467 4.483 4.698 4.706 4.756 4.765 4.817 + 4.828 4.872 4.884 4.934 4.969 5.031 5.104 5.134 + 5.190 5.258 5.266 5.310 5.321 5.358 5.382 5.461 + 5.527 5.559 5.665 5.751 5.781 5.805 5.814 5.888 + 6.040 6.074 6.150 6.719 12.150 12.832 13.412 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.315578 0.000000 + 2 C -0.125196 0.000000 + 3 N -0.418000 0.000000 + 4 H 0.098668 0.000000 + 5 H 0.099197 0.000000 + 6 H 0.096880 0.000000 + 7 H 0.112856 0.000000 + 8 H 0.112873 0.000000 + 9 H 0.169134 0.000000 + 10 H 0.169167 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1195 Y -0.4236 Z 0.4215 + Tot 1.2690 + Quadrupole Moments (Debye-Ang) + XX -24.4364 XY 2.0670 YY -20.0671 + XZ -0.2607 YZ 0.0754 ZZ -19.1730 + Octopole Moments (Debye-Ang^2) + XXX 3.1261 XXY -3.3938 XYY -0.6306 + YYY 0.8518 XXZ -0.9190 XYZ 1.0645 + YYZ 1.6237 XZZ -2.1767 YZZ 0.3682 + ZZZ 2.4904 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.8149 XXXY 28.1372 XXYY -36.4186 + XYYY 21.8635 YYYY -54.4454 XXXZ 17.8084 + XXYZ -3.1473 XYYZ 5.5034 YYYZ -5.8125 + XXZZ -35.5939 XYZZ 7.5813 YYZZ -18.6350 + XZZZ 12.7356 YZZZ -4.8149 ZZZZ -70.7870 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0014912 -0.0007108 -0.0001374 0.0008914 0.0000103 0.0009007 + 2 -0.0029745 -0.0024149 -0.0001912 0.0016577 0.0012316 0.0008799 + 3 -0.0001059 0.0001927 -0.0001609 -0.0000272 0.0005794 -0.0004901 + 7 8 9 10 + 1 -0.0004695 0.0011489 -0.0003097 0.0001674 + 2 0.0012520 0.0005577 0.0001083 -0.0001066 + 3 -0.0001190 0.0001583 0.0001568 -0.0001840 + Max gradient component = 2.974E-03 + RMS gradient = 9.734E-04 + Gradient time: CPU 6.01 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1694268270 -0.4319970050 -0.1635700071 + 2 C -0.2191637003 0.0980419864 -0.5004704999 + 3 N -1.0617779244 0.4254955983 0.6462540692 + 4 H 1.7434088874 -0.6555740356 -1.0641704287 + 5 H 1.1132765204 -1.3296080762 0.4505908564 + 6 H 1.7327094195 0.3189488235 0.3953089805 + 7 H -0.7629561957 -0.6119168037 -1.1220387929 + 8 H -0.1134462848 1.0063068885 -1.0978568772 + 9 H -1.1952093585 -0.3904059210 1.2323841423 + 10 H -0.6022713374 1.1191060777 1.2239262979 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152647805 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 180.000 180.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.921810 0.017428 0.045038 0.071850 0.075071 0.081278 + 0.083386 0.114439 0.153405 0.159898 0.160000 0.160266 + 0.213434 0.221155 0.298631 0.347097 0.347605 0.347874 + 0.347997 0.360476 0.370230 0.454432 0.457163 1.101655 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000146 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00016622 + Step Taken. Stepsize is 0.085611 + + Maximum Tolerance Cnvgd? + Gradient 0.002247 0.000300 NO + Displacement 0.057592 0.001200 NO + Energy change -0.000471 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.078415 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1705588931 -0.4277799773 -0.1633293463 + 2 C -0.2177096921 0.1023438518 -0.5008361584 + 3 N -1.0603956451 0.4274952138 0.6464545797 + 4 H 1.7448209139 -0.6496556403 -1.0640254161 + 5 H 1.1078879192 -1.3387863278 0.4316779425 + 6 H 1.7294834841 0.3097670212 0.4155164228 + 7 H -0.7588393789 -0.6192352635 -1.1124612668 + 8 H -0.1208920907 1.0037595061 -1.1090295486 + 9 H -1.1824379668 -0.3881715716 1.2354273632 + 10 H -0.6084795837 1.1286607205 1.2209631687 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0123404563 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523887 + N ( 3) 2.522777 1.460178 + H ( 4) 1.090990 2.175824 3.457634 + H ( 5) 1.089905 2.168789 2.804877 1.765705 + H ( 6) 1.091529 2.162010 2.801895 1.763454 1.761922 + H ( 7) 2.158723 1.089763 2.068904 2.504314 2.527210 3.064231 + H ( 8) 2.147440 1.091706 2.072793 2.493330 3.061242 2.495948 + H ( 9) 2.737642 2.045951 1.013457 3.731582 2.606775 3.104619 + H ( 10) 2.739298 2.042210 1.012878 3.731167 3.107601 2.604881 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743875 + H ( 9) 2.396958 2.925890 + H ( 10) 2.919352 2.383738 1.621856 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000061 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.60E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0853845316 3.49E-02 + 2 -134.9345933170 1.34E-02 + 3 -135.0999751043 4.02E-03 + 4 -135.1227104148 2.88E-03 + 5 -135.1524282680 2.92E-04 + 6 -135.1527393369 5.91E-05 + 7 -135.1527544621 8.43E-06 + 8 -135.1527548005 3.03E-06 + 9 -135.1527548359 9.00E-07 + 10 -135.1527548399 1.09E-07 + 11 -135.1527548400 2.69E-08 + 12 -135.1527548399 5.80E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.08 s wall 25.15 s + SCF energy in the final basis set = -135.1527548399 + Total energy in the final basis set = -135.1527548399 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.824 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.214 + 0.260 0.291 0.304 0.358 0.361 0.368 0.422 0.448 + 0.469 0.484 0.503 0.513 0.528 0.535 0.551 0.586 + 0.596 0.624 0.639 0.676 0.760 0.790 0.812 0.855 + 0.863 0.951 0.969 1.007 1.026 1.057 1.095 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.251 1.309 + 1.321 1.334 1.345 1.359 1.423 1.425 1.462 1.493 + 1.569 1.571 1.607 1.619 1.690 1.752 1.871 1.876 + 2.251 2.286 2.298 2.331 2.419 2.441 2.486 2.553 + 2.608 2.668 2.675 2.677 2.792 2.814 2.835 2.847 + 2.893 2.915 2.941 2.992 2.993 2.997 3.076 3.092 + 3.104 3.114 3.151 3.220 3.228 3.237 3.274 3.309 + 3.315 3.336 3.357 3.403 3.441 3.445 3.474 3.494 + 3.505 3.531 3.560 3.633 3.643 3.654 3.686 3.737 + 3.772 3.781 3.821 3.825 3.849 3.893 3.897 3.923 + 3.930 3.959 3.994 4.026 4.047 4.080 4.124 4.134 + 4.150 4.191 4.203 4.258 4.274 4.310 4.328 4.355 + 4.370 4.467 4.484 4.698 4.706 4.758 4.764 4.817 + 4.827 4.873 4.883 4.934 4.969 5.031 5.104 5.134 + 5.191 5.261 5.267 5.310 5.319 5.358 5.383 5.460 + 5.527 5.559 5.665 5.750 5.781 5.809 5.810 5.888 + 6.041 6.073 6.150 6.719 12.150 12.835 13.415 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.824 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.214 + 0.260 0.291 0.304 0.358 0.361 0.368 0.422 0.448 + 0.469 0.484 0.503 0.513 0.528 0.535 0.551 0.586 + 0.596 0.624 0.639 0.676 0.760 0.790 0.812 0.855 + 0.863 0.951 0.969 1.007 1.026 1.057 1.095 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.251 1.309 + 1.321 1.334 1.345 1.359 1.423 1.425 1.462 1.493 + 1.569 1.571 1.607 1.619 1.690 1.752 1.871 1.876 + 2.251 2.286 2.298 2.331 2.419 2.441 2.486 2.553 + 2.608 2.668 2.675 2.677 2.792 2.814 2.835 2.847 + 2.893 2.915 2.941 2.992 2.993 2.997 3.076 3.092 + 3.104 3.114 3.151 3.220 3.228 3.237 3.274 3.309 + 3.315 3.336 3.357 3.403 3.441 3.445 3.474 3.494 + 3.505 3.531 3.560 3.633 3.643 3.654 3.686 3.737 + 3.772 3.781 3.821 3.825 3.849 3.893 3.897 3.923 + 3.930 3.959 3.994 4.026 4.047 4.080 4.124 4.134 + 4.150 4.191 4.203 4.258 4.274 4.310 4.328 4.355 + 4.370 4.467 4.484 4.698 4.706 4.758 4.764 4.817 + 4.827 4.873 4.883 4.934 4.969 5.031 5.104 5.134 + 5.191 5.261 5.267 5.310 5.319 5.358 5.383 5.460 + 5.527 5.559 5.665 5.750 5.781 5.809 5.810 5.888 + 6.041 6.073 6.150 6.719 12.150 12.835 13.415 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.315177 0.000000 + 2 C -0.125207 0.000000 + 3 N -0.417943 0.000000 + 4 H 0.098531 0.000000 + 5 H 0.098694 0.000000 + 6 H 0.097216 0.000000 + 7 H 0.112524 0.000000 + 8 H 0.113025 0.000000 + 9 H 0.169049 0.000000 + 10 H 0.169288 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1232 Y -0.4168 Z 0.4210 + Tot 1.2699 + Quadrupole Moments (Debye-Ang) + XX -24.4849 XY 2.0190 YY -20.0204 + XZ -0.2487 YZ 0.0951 ZZ -19.1722 + Octopole Moments (Debye-Ang^2) + XXX 3.1291 XXY -3.4026 XYY -0.6828 + YYY 0.7313 XXZ -0.9115 XYZ 1.0765 + YYZ 1.6159 XZZ -2.1710 YZZ 0.3718 + ZZZ 2.4871 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.8372 XXXY 28.0611 XXYY -36.3659 + XYYY 21.7872 YYYY -54.3735 XXXZ 17.9220 + XXYZ -3.0726 XYYZ 5.4413 YYYZ -5.7408 + XXZZ -35.6032 XYZZ 7.5716 YYZZ -18.6269 + XZZZ 12.6913 YZZZ -4.8752 ZZZZ -70.8146 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007057 -0.0000970 -0.0000740 0.0002718 0.0001471 0.0003491 + 2 -0.0008478 -0.0005161 -0.0005890 0.0003613 0.0005012 0.0003936 + 3 -0.0000747 0.0001565 -0.0000835 0.0000099 0.0000504 0.0000929 + 7 8 9 10 + 1 -0.0005169 0.0008711 -0.0002264 -0.0000190 + 2 0.0006105 0.0001681 0.0000014 -0.0000832 + 3 0.0001723 -0.0003233 0.0000977 -0.0000982 + Max gradient component = 8.711E-04 + RMS gradient = 3.780E-04 + Gradient time: CPU 6.00 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1705588931 -0.4277799773 -0.1633293463 + 2 C -0.2177096921 0.1023438518 -0.5008361584 + 3 N -1.0603956451 0.4274952138 0.6464545797 + 4 H 1.7448209139 -0.6496556403 -1.0640254161 + 5 H 1.1078879192 -1.3387863278 0.4316779425 + 6 H 1.7294834841 0.3097670212 0.4155164228 + 7 H -0.7588393789 -0.6192352635 -1.1124612668 + 8 H -0.1208920907 1.0037595061 -1.1090295486 + 9 H -1.1824379668 -0.3881715716 1.2354273632 + 10 H -0.6084795837 1.1286607205 1.2209631687 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152754840 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 180.000 180.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015146 0.045036 0.071871 0.074765 0.081278 0.083387 + 0.114493 0.143615 0.159932 0.159961 0.160000 0.160352 + 0.195040 0.220241 0.298665 0.347097 0.347386 0.347793 + 0.348007 0.350966 0.369852 0.454433 0.457021 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003872 + Step Taken. Stepsize is 0.034376 + + Maximum Tolerance Cnvgd? + Gradient 0.001273 0.000300 NO + Displacement 0.019215 0.001200 NO + Energy change -0.000107 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.039709 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1711908253 -0.4260233218 -0.1631037915 + 2 C -0.2171699656 0.1041966601 -0.5010743318 + 3 N -1.0598495248 0.4287353371 0.6464770650 + 4 H 1.7456513175 -0.6475013843 -1.0636533730 + 5 H 1.1029836919 -1.3428676207 0.4235833580 + 6 H 1.7287949599 0.3045772048 0.4241808865 + 7 H -0.7530108756 -0.6239253243 -1.1103394178 + 8 H -0.1286957155 1.0041818287 -1.1114019202 + 9 H -1.1753081342 -0.3866184842 1.2371117213 + 10 H -0.6105897259 1.1336426374 1.2185775439 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0155081226 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524107 + N ( 3) 2.522613 1.460243 + H ( 4) 1.090893 2.175825 3.457407 + H ( 5) 1.090623 2.166055 2.804658 1.763074 + H ( 6) 1.090689 2.164031 2.800244 1.766462 1.762304 + H ( 7) 2.153827 1.090179 2.070905 2.499210 2.512869 3.062063 + H ( 8) 2.152780 1.091009 2.070827 2.498702 3.062981 2.509528 + H ( 9) 2.732803 2.044558 1.013401 3.727410 2.601318 3.093933 + H ( 10) 2.741595 2.042484 1.012930 3.732683 3.114716 2.605981 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743704 + H ( 9) 2.396910 2.923224 + H ( 10) 2.921161 2.382811 1.621864 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.60E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0854881407 3.49E-02 + 2 -134.9346334249 1.34E-02 + 3 -135.1000166111 4.02E-03 + 4 -135.1227411199 2.88E-03 + 5 -135.1524493957 2.92E-04 + 6 -135.1527610523 5.90E-05 + 7 -135.1527761520 8.43E-06 + 8 -135.1527764902 3.04E-06 + 9 -135.1527765258 8.99E-07 + 10 -135.1527765298 1.09E-07 + 11 -135.1527765299 2.66E-08 + 12 -135.1527765298 5.64E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 26.39 s + SCF energy in the final basis set = -135.1527765298 + Total energy in the final basis set = -135.1527765298 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.824 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.214 + 0.260 0.291 0.303 0.358 0.361 0.368 0.422 0.447 + 0.469 0.484 0.503 0.513 0.528 0.535 0.551 0.586 + 0.596 0.624 0.639 0.677 0.760 0.790 0.811 0.855 + 0.863 0.951 0.969 1.007 1.026 1.057 1.095 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.251 1.309 + 1.321 1.334 1.345 1.359 1.423 1.425 1.462 1.493 + 1.569 1.571 1.607 1.619 1.690 1.753 1.871 1.875 + 2.251 2.286 2.298 2.331 2.419 2.441 2.486 2.553 + 2.608 2.668 2.675 2.677 2.793 2.814 2.835 2.847 + 2.894 2.915 2.941 2.992 2.993 2.997 3.076 3.092 + 3.104 3.114 3.151 3.220 3.228 3.236 3.274 3.309 + 3.316 3.336 3.357 3.403 3.441 3.445 3.474 3.494 + 3.505 3.531 3.559 3.634 3.643 3.653 3.686 3.737 + 3.773 3.781 3.822 3.823 3.849 3.895 3.896 3.924 + 3.929 3.959 3.994 4.025 4.047 4.079 4.124 4.134 + 4.151 4.191 4.203 4.258 4.274 4.310 4.328 4.356 + 4.369 4.467 4.484 4.698 4.706 4.759 4.764 4.817 + 4.828 4.873 4.883 4.934 4.969 5.032 5.104 5.133 + 5.192 5.261 5.267 5.310 5.319 5.358 5.383 5.460 + 5.527 5.559 5.666 5.750 5.781 5.808 5.810 5.888 + 6.041 6.073 6.150 6.720 12.151 12.835 13.417 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.824 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.214 + 0.260 0.291 0.303 0.358 0.361 0.368 0.422 0.447 + 0.469 0.484 0.503 0.513 0.528 0.535 0.551 0.586 + 0.596 0.624 0.639 0.677 0.760 0.790 0.811 0.855 + 0.863 0.951 0.969 1.007 1.026 1.057 1.095 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.251 1.309 + 1.321 1.334 1.345 1.359 1.423 1.425 1.462 1.493 + 1.569 1.571 1.607 1.619 1.690 1.753 1.871 1.875 + 2.251 2.286 2.298 2.331 2.419 2.441 2.486 2.553 + 2.608 2.668 2.675 2.677 2.793 2.814 2.835 2.847 + 2.894 2.915 2.941 2.992 2.993 2.997 3.076 3.092 + 3.104 3.114 3.151 3.220 3.228 3.236 3.274 3.309 + 3.316 3.336 3.357 3.403 3.441 3.445 3.474 3.494 + 3.505 3.531 3.559 3.634 3.643 3.653 3.686 3.737 + 3.773 3.781 3.822 3.823 3.849 3.895 3.896 3.924 + 3.929 3.959 3.994 4.025 4.047 4.079 4.124 4.134 + 4.151 4.191 4.203 4.258 4.274 4.310 4.328 4.356 + 4.369 4.467 4.484 4.698 4.706 4.759 4.764 4.817 + 4.828 4.873 4.883 4.934 4.969 5.032 5.104 5.133 + 5.192 5.261 5.267 5.310 5.319 5.358 5.383 5.460 + 5.527 5.559 5.666 5.750 5.781 5.808 5.810 5.888 + 6.041 6.073 6.150 6.720 12.151 12.835 13.417 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.315073 0.000000 + 2 C -0.125390 0.000000 + 3 N -0.417745 0.000000 + 4 H 0.098541 0.000000 + 5 H 0.098410 0.000000 + 6 H 0.097497 0.000000 + 7 H 0.112315 0.000000 + 8 H 0.113199 0.000000 + 9 H 0.168757 0.000000 + 10 H 0.169490 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1276 Y -0.4126 Z 0.4199 + Tot 1.2720 + Quadrupole Moments (Debye-Ang) + XX -24.5159 XY 1.9924 YY -19.9936 + XZ -0.2390 YZ 0.1070 ZZ -19.1746 + Octopole Moments (Debye-Ang^2) + XXX 3.1576 XXY -3.3935 XYY -0.7140 + YYY 0.6891 XXZ -0.9179 XYZ 1.0870 + YYZ 1.6084 XZZ -2.1623 YZZ 0.3652 + ZZZ 2.4807 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.8180 XXXY 28.0515 XXYY -36.3564 + XYYY 21.7763 YYYY -54.3647 XXXZ 17.9591 + XXYZ -3.0436 XYYZ 5.4165 YYYZ -5.7174 + XXZZ -35.6138 XYZZ 7.5688 YYZZ -18.6261 + XZZZ 12.6763 YZZZ -4.9020 ZZZZ -70.8215 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000763 0.0000482 0.0000081 0.0000191 0.0000371 0.0000114 + 2 0.0000630 0.0001801 -0.0002413 -0.0001107 0.0000421 0.0000122 + 3 -0.0000002 0.0001055 -0.0000157 0.0000323 -0.0000572 0.0001425 + 7 8 9 10 + 1 -0.0001094 0.0002357 -0.0001118 -0.0000620 + 2 0.0001176 0.0000083 -0.0000314 -0.0000398 + 3 0.0000313 -0.0001187 -0.0000853 -0.0000344 + Max gradient component = 2.413E-04 + RMS gradient = 9.640E-05 + Gradient time: CPU 6.04 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1711908253 -0.4260233218 -0.1631037915 + 2 C -0.2171699656 0.1041966601 -0.5010743318 + 3 N -1.0598495248 0.4287353371 0.6464770650 + 4 H 1.7456513175 -0.6475013843 -1.0636533730 + 5 H 1.1029836919 -1.3428676207 0.4235833580 + 6 H 1.7287949599 0.3045772048 0.4241808865 + 7 H -0.7530108756 -0.6239253243 -1.1103394178 + 8 H -0.1286957155 1.0041818287 -1.1114019202 + 9 H -1.1753081342 -0.3866184842 1.2371117213 + 10 H -0.6105897259 1.1336426374 1.2185775439 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152776530 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 180.000 180.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016412 0.045065 0.071472 0.074381 0.081252 0.083384 + 0.114451 0.122899 0.159283 0.159961 0.160025 0.160173 + 0.190175 0.220190 0.298593 0.345398 0.347145 0.347817 + 0.348015 0.348841 0.370169 0.454470 0.456723 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000160 + Step Taken. Stepsize is 0.003684 + + Maximum Tolerance Cnvgd? + Gradient 0.000305 0.000300 NO + Displacement 0.002714 0.001200 NO + Energy change -0.000022 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005679 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1712000189 -0.4259672593 -0.1630302395 + 2 C -0.2171814970 0.1042313190 -0.5012553892 + 3 N -1.0598386343 0.4288014279 0.6464442967 + 4 H 1.7457129270 -0.6474972264 -1.0634810658 + 5 H 1.1018799945 -1.3430677316 0.4234028126 + 6 H 1.7289183259 0.3041158821 0.4245426051 + 7 H -0.7516278387 -0.6245235193 -1.1110547762 + 8 H -0.1302894075 1.0047083628 -1.1108684565 + 9 H -1.1743806988 -0.3863817389 1.2375138967 + 10 H -0.6103963369 1.1339780167 1.2181440567 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0148556353 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524175 + N ( 3) 2.522580 1.460353 + H ( 4) 1.090849 2.175810 3.457366 + H ( 5) 1.090771 2.165546 2.803978 1.763282 + H ( 6) 1.090556 2.164338 2.800349 1.766370 1.762496 + H ( 7) 2.153008 1.090216 2.072026 2.497900 2.511246 3.061624 + H ( 8) 2.153858 1.090888 2.069753 2.500283 3.063378 2.510970 + H ( 9) 2.732186 2.044566 1.013413 3.726890 2.599882 3.093033 + H ( 10) 2.741379 2.042384 1.012972 3.732388 3.114363 2.605929 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743691 + H ( 9) 2.398167 2.922355 + H ( 10) 2.921890 2.381494 1.621711 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.60E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0853509812 3.49E-02 + 2 -134.9346250287 1.34E-02 + 3 -135.1000204126 4.02E-03 + 4 -135.1227424206 2.88E-03 + 5 -135.1524499049 2.92E-04 + 6 -135.1527619513 5.90E-05 + 7 -135.1527770455 8.43E-06 + 8 -135.1527773836 3.04E-06 + 9 -135.1527774192 8.99E-07 + 10 -135.1527774233 1.09E-07 + 11 -135.1527774234 2.66E-08 + 12 -135.1527774233 5.63E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.55 s + SCF energy in the final basis set = -135.1527774233 + Total energy in the final basis set = -135.1527774233 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.824 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.214 + 0.260 0.291 0.303 0.358 0.361 0.368 0.422 0.447 + 0.469 0.484 0.503 0.513 0.528 0.535 0.551 0.587 + 0.596 0.624 0.639 0.677 0.760 0.790 0.811 0.855 + 0.863 0.951 0.970 1.007 1.026 1.057 1.095 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.251 1.309 + 1.321 1.334 1.345 1.359 1.422 1.425 1.462 1.493 + 1.569 1.570 1.607 1.619 1.690 1.753 1.871 1.875 + 2.251 2.286 2.298 2.331 2.419 2.441 2.486 2.553 + 2.608 2.668 2.675 2.677 2.793 2.814 2.835 2.847 + 2.894 2.915 2.941 2.991 2.993 2.997 3.076 3.092 + 3.104 3.115 3.151 3.220 3.228 3.236 3.274 3.309 + 3.316 3.336 3.357 3.403 3.441 3.445 3.474 3.494 + 3.505 3.531 3.559 3.634 3.643 3.653 3.686 3.737 + 3.773 3.781 3.822 3.824 3.848 3.895 3.896 3.925 + 3.929 3.959 3.994 4.025 4.047 4.079 4.124 4.133 + 4.150 4.191 4.202 4.257 4.274 4.310 4.328 4.356 + 4.370 4.467 4.484 4.698 4.706 4.759 4.764 4.817 + 4.828 4.873 4.883 4.934 4.969 5.032 5.104 5.133 + 5.192 5.261 5.267 5.310 5.319 5.358 5.383 5.460 + 5.527 5.559 5.665 5.750 5.781 5.808 5.810 5.888 + 6.041 6.072 6.149 6.720 12.152 12.834 13.417 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.824 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.214 + 0.260 0.291 0.303 0.358 0.361 0.368 0.422 0.447 + 0.469 0.484 0.503 0.513 0.528 0.535 0.551 0.587 + 0.596 0.624 0.639 0.677 0.760 0.790 0.811 0.855 + 0.863 0.951 0.970 1.007 1.026 1.057 1.095 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.251 1.309 + 1.321 1.334 1.345 1.359 1.422 1.425 1.462 1.493 + 1.569 1.570 1.607 1.619 1.690 1.753 1.871 1.875 + 2.251 2.286 2.298 2.331 2.419 2.441 2.486 2.553 + 2.608 2.668 2.675 2.677 2.793 2.814 2.835 2.847 + 2.894 2.915 2.941 2.991 2.993 2.997 3.076 3.092 + 3.104 3.115 3.151 3.220 3.228 3.236 3.274 3.309 + 3.316 3.336 3.357 3.403 3.441 3.445 3.474 3.494 + 3.505 3.531 3.559 3.634 3.643 3.653 3.686 3.737 + 3.773 3.781 3.822 3.824 3.848 3.895 3.896 3.925 + 3.929 3.959 3.994 4.025 4.047 4.079 4.124 4.133 + 4.150 4.191 4.202 4.257 4.274 4.310 4.328 4.356 + 4.370 4.467 4.484 4.698 4.706 4.759 4.764 4.817 + 4.828 4.873 4.883 4.934 4.969 5.032 5.104 5.133 + 5.192 5.261 5.267 5.310 5.319 5.358 5.383 5.460 + 5.527 5.559 5.665 5.750 5.781 5.808 5.810 5.888 + 6.041 6.072 6.149 6.720 12.152 12.834 13.417 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.315066 0.000000 + 2 C -0.125443 0.000000 + 3 N -0.417670 0.000000 + 4 H 0.098555 0.000000 + 5 H 0.098371 0.000000 + 6 H 0.097546 0.000000 + 7 H 0.112307 0.000000 + 8 H 0.113236 0.000000 + 9 H 0.168650 0.000000 + 10 H 0.169514 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1291 Y -0.4120 Z 0.4194 + Tot 1.2730 + Quadrupole Moments (Debye-Ang) + XX -24.5211 XY 1.9899 YY -19.9910 + XZ -0.2366 YZ 0.1080 ZZ -19.1748 + Octopole Moments (Debye-Ang^2) + XXX 3.1701 XXY -3.3880 XYY -0.7168 + YYY 0.6909 XXZ -0.9214 XYZ 1.0889 + YYZ 1.6069 XZZ -2.1602 YZZ 0.3624 + ZZZ 2.4812 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.8026 XXXY 28.0549 XXYY -36.3585 + XYYY 21.7795 YYYY -54.3687 XXXZ 17.9576 + XXYZ -3.0428 XYYZ 5.4165 YYYZ -5.7183 + XXZZ -35.6167 XYZZ 7.5693 YYZZ -18.6279 + XZZZ 12.6738 YZZZ -4.9021 ZZZZ -70.8256 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000331 0.0000326 0.0000129 -0.0000013 -0.0000267 -0.0000155 + 2 0.0000968 0.0001373 -0.0000853 -0.0000894 -0.0000320 -0.0000393 + 3 0.0000181 0.0000299 -0.0000133 0.0000442 -0.0000124 0.0000916 + 7 8 9 10 + 1 0.0000301 0.0000697 -0.0000884 -0.0000465 + 2 0.0000450 0.0000256 -0.0000259 -0.0000329 + 3 -0.0000547 -0.0000102 -0.0000936 0.0000006 + Max gradient component = 1.373E-04 + RMS gradient = 5.577E-05 + Gradient time: CPU 5.97 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1712000189 -0.4259672593 -0.1630302395 + 2 C -0.2171814970 0.1042313190 -0.5012553892 + 3 N -1.0598386343 0.4288014279 0.6464442967 + 4 H 1.7457129270 -0.6474972264 -1.0634810658 + 5 H 1.1018799945 -1.3430677316 0.4234028126 + 6 H 1.7289183259 0.3041158821 0.4245426051 + 7 H -0.7516278387 -0.6245235193 -1.1110547762 + 8 H -0.1302894075 1.0047083628 -1.1108684565 + 9 H -1.1743806988 -0.3863817389 1.2375138967 + 10 H -0.6103963369 1.1339780167 1.2181440567 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152777423 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 180.000 180.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016312 0.043897 0.066964 0.074569 0.080823 0.083377 + 0.112945 0.120606 0.158922 0.159978 0.160036 0.160267 + 0.191813 0.220175 0.298702 0.345438 0.347160 0.347816 + 0.348033 0.349091 0.369956 0.454153 0.456787 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001305 + + Maximum Tolerance Cnvgd? + Gradient 0.000033 0.000300 YES + Displacement 0.000810 0.001200 YES + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524175 + N ( 3) 2.522580 1.460353 + H ( 4) 1.090849 2.175810 3.457366 + H ( 5) 1.090771 2.165546 2.803978 1.763282 + H ( 6) 1.090556 2.164338 2.800349 1.766370 1.762496 + H ( 7) 2.153008 1.090216 2.072026 2.497900 2.511246 3.061624 + H ( 8) 2.153858 1.090888 2.069753 2.500283 3.063378 2.510970 + H ( 9) 2.732186 2.044566 1.013413 3.726890 2.599882 3.093033 + H ( 10) 2.741379 2.042384 1.012972 3.732388 3.114363 2.605929 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743691 + H ( 9) 2.398167 2.922355 + H ( 10) 2.921890 2.381494 1.621711 + + Final energy is -135.152777423302 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1712000189 -0.4259672593 -0.1630302395 + 2 C -0.2171814970 0.1042313190 -0.5012553892 + 3 N -1.0598386343 0.4288014279 0.6464442967 + 4 H 1.7457129270 -0.6474972264 -1.0634810658 + 5 H 1.1018799945 -1.3430677316 0.4234028126 + 6 H 1.7289183259 0.3041158821 0.4245426051 + 7 H -0.7516278387 -0.6245235193 -1.1110547762 + 8 H -0.1302894075 1.0047083628 -1.1108684565 + 9 H -1.1743806988 -0.3863817389 1.2375138967 + 10 H -0.6103963369 1.1339780167 1.2181440567 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090216 +H 1 1.090888 2 106.155815 +N 1 1.460353 2 107.775274 3 -115.005400 0 +H 4 1.012972 1 110.014163 2 177.708385 0 +H 4 1.013413 1 110.170502 2 -65.397003 0 +C 1 1.524175 2 109.763571 3 118.598221 0 +H 7 1.090556 1 110.641908 2 -178.458519 0 +H 7 1.090771 1 110.725340 2 62.081529 0 +H 7 1.090849 1 111.543757 2 -58.032282 0 +$end + +PES scan, value: 180.0000 energy: -135.1527774233 +------- Summary of potential scan: ------ + -180.0000 -135.1530280731 + -170.0000 -135.1525560209 + -160.0000 -135.1516403931 + -150.0000 -135.1503267851 + -140.0000 -135.1488504318 + -130.0000 -135.1479340233 + -120.0000 -135.1474702730 + -110.0000 -135.1478166462 + -100.0000 -135.1487919989 + -90.0000 -135.1501095052 + -80.0000 -135.1514463329 + -70.0000 -135.1524562212 + -60.0000 -135.1527924990 + -50.0000 -135.1525250603 + -40.0000 -135.1515145638 + -30.0000 -135.1502048748 + -20.0000 -135.1488743855 + -10.0000 -135.1477714241 + 0.0000 -135.1474023956 + 10.0000 -135.1477509743 + 20.0000 -135.1487315228 + 30.0000 -135.1501971445 + 40.0000 -135.1515581080 + 50.0000 -135.1525413064 + 60.0000 -135.1529708113 + 70.0000 -135.1525510823 + 80.0000 -135.1515681585 + 90.0000 -135.1501804613 + 100.0000 -135.1488364583 + 110.0000 -135.1477897475 + 120.0000 -135.1475071761 + 130.0000 -135.1478953060 + 140.0000 -135.1489379465 + 150.0000 -135.1502048584 + 160.0000 -135.1514016994 + 170.0000 -135.1524268731 + 180.0000 -135.1527774233 +----------------------------------------- +Archival summary: +1\1\node37\JobtypUnspecified\ProcedureUnspecified\BasisUnspecified\127\alongd\ThuJul2718:30:402017ThuJul2718:30:402017\0\\#,JobtypUnspecified,ProcedureUnspecified,BasisUnspecified,\\0,1\C\H,1,1.09022\H,1,1.09089,2,106.156\N,1,1.46035,2,107.775,3,-115.005,0\H,4,1.01297,1,110.014,2,177.708,0\H,4,1.01341,1,110.171,2,-65.397,0\C,1,1.52418,2,109.764,3,118.598,0\H,7,1.09056,1,110.642,2,-178.459,0\H,7,1.09077,1,110.725,2,62.0815,0\H,7,1.09085,1,111.544,2,-58.0323,0\\\@ + + Total job time: 9644.63s(wall), 7962.94s(cpu) + Thu Jul 27 18:30:40 2017 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + +0 sent ACK to 0 +now end server 0 ... +cleanup process ... done diff --git a/arkane/data/NCC_NRotor.out b/arkane/data/NCC_NRotor.out new file mode 100644 index 0000000000..916fcb1e10 --- /dev/null +++ b/arkane/data/NCC_NRotor.out @@ -0,0 +1,80771 @@ + +Running Job 1 of 1 input.in +qchem input.in_27963.0 /home/alongd/scratch/qlscratch/qchem27963/ 8 +/opt/qchem/bin/mpi/mpirun_qchem -machinefile /tmp/521532.1.long1/hostfile -np 8 /opt/qchem/exe/qcprog.exe input.in_27963.0 /home/alongd/scratch/qlscratch/qchem27963/ + +Process 4 of 8 is on node21.cluster - thread support 0 +Process 5 of 8 is on node21.cluster - thread support 0 +initial socket setup ...start +initial socket setup ...done +now start server 0 ... + +cmd = /usr/bin/ssh node96 /opt/qchem/bin/get_hostid 1757471568 > /home/alongd/scratch/qlscratch/qchem27963/lic.dat + +cmd = /usr/bin/ssh node93 /opt/qchem/bin/get_hostid 1757471568 > /home/alongd/scratch/qlscratch/qchem27963/lic.dat + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 4.4, Q-Chem, Inc., Pleasanton, CA (2016) + + Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, + T. Kus, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, + M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, + P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, + S. A. Baeppler, G. J. O. Beran, Y. A. Bernard, E. Berquist, + K. Brandhorst, K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, + Y. Chen, S. H. Chien, K. D. Closser, M. P. Coons, D. L. Crittenden, + S. Dasgupta, M. Diedenhofen, R. A. DiStasio Jr., H. Do, A. D. Dutoi, + R. G. Edgar, P.-T. Fang, S. Fatehi, Q. Feng, L. Fusti-Molnar, + A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, A. Gunina, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein, + Z. C. Holden, K. Hui, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, + Jaehoon Kim, Jihan Kim, R. A. King, P. Klunzinger, D. Kosenkov, + T. Kowalczyk, C. M. Krauter, A. Kunitsa, K. U. Lao, A. Laurent, + K. V. Lawler, D. Lefrancois, S. Lehtola, S. V. Levchenko, C. Y. Lin, + Y.-S. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, + S. F. Manzer, S.-P. Mao, Y. Mao, N. Mardirossian, A. V. Marenich, + L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, J.-M. Mewes, + A. F. Morrison, K. Nanda, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill, + J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, F. Plasser, + A. Prociuk, D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, + S. M. Sharada, S. Sharma, D. W. Small, A. Sodt, T. Stauch, T. Stein, + D. Stuck, Y.-C. Su, A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, + T. Wang, M. A. Watson, J. Wenzel, A. White, C. F. Williams, + V. Vanovschi, S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, + Y. Zhao, B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, + W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt, + H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, + J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, + C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, + V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, + J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, J. Baker, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + H. Dachsel, R. J. Doerksen, G. Hawkins, A. Heyden, S. Hirata, + G. Kedziora, F. J. Keil, C. Kelley, P. P. Korambath, W. Kurlancheek, + A. M. Lee, M. S. Lee, D. Liotard, I. Lotan, P. E. Maslen, N. Nair, + D. Neuhauser, R. Olson, B. Peters, J. Ritchie, N. E. Schultz, + N. Shenvi, A. C. Simmonett, K. S. Thanthiriwatte, Q. Wu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 4.4.0 for Intel X86 Linux + + Parts of Q-Chem use Armadillo 5.200.1 (Boston Tea Smuggler). + http://arma.sourceforge.net/ + + Q-Chem begins on Wed Aug 2 11:32:06 2017 + +Host: +0 + + Scratch files written to /home/alongd/scratch/qlscratch/qchem27963.0// + Apr2716 1281_ 20995 20993 4150 + Parallel job on 8 processors +Processing $rem in /opt/qchem/config/preferences. + MEM_TOTAL 2000 +Warning: disabling incdft. +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$molecule +0 1 +C 1.2290994110 -0.2648951642 0.0000138730 +C -0.0424050155 0.5765707840 -0.0000412512 +N -1.2895781384 -0.1844626053 -0.0000368083 +H 2.1239586838 0.3574632141 0.0000698482 +H 1.2639839348 -0.9052870957 -0.8820713487 +H 1.2638121798 -0.9052086023 0.8821487436 +H -0.0520579379 1.2294511413 -0.8732462014 +H -0.0521267345 1.2293275761 0.8732588111 +H -1.3202626955 -0.7925234756 -0.8100269567 +H -1.3204268343 -0.7920382396 0.8102890308 +$end + +!Scan at UM06-2x/cc-pVTZ level and basis set +$rem +JOBTYPE pes_scan +METHOD M06-2X +UNRESTRICTED true +BASIS cc-pvtz +$end + +$scan +tors 10 3 2 7 -180 180 10 +$end + +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2290994110 -0.2648951642 0.0000138730 + 2 C -0.0424050155 0.5765707840 -0.0000412512 + 3 N -1.2895781384 -0.1844626053 -0.0000368083 + 4 H 2.1239586838 0.3574632141 0.0000698482 + 5 H 1.2639839348 -0.9052870957 -0.8820713487 + 6 H 1.2638121798 -0.9052086023 0.8821487436 + 7 H -0.0520579379 1.2294511413 -0.8732462014 + 8 H -0.0521267345 1.2293275761 0.8732588111 + 9 H -1.3202626955 -0.7925234756 -0.8100269566 + 10 H -1.3204268343 -0.7920382396 0.8102890309 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0395488492 hartrees + There are 13 alpha and 13 beta electrons + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + + Total QAlloc Memory Limit 2000 MB + Mega-Array Size 61 MB + MEM_STATIC part 62 MB +A total of 1 constraints + + 1 + 1 3.0100000 + 2 10.0100000 + 3 3.0100000 + 4 2.0100000 + 5 7.0100000 + 6-180.0000000 + 7 180.0000000 + 8 10.0000000 + 9 0.0000000 + 10 0.0000000 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524726 + N ( 3) 2.519962 1.461031 + H ( 4) 1.090001 2.177416 3.456287 + H ( 5) 1.090593 2.163454 2.796114 1.764162 + H ( 6) 1.090582 2.163361 2.795984 1.764159 1.764220 + H ( 7) 2.153374 1.090336 2.071980 2.501618 2.507818 3.060996 + H ( 8) 2.153323 1.090339 2.071891 2.501590 3.061031 2.507592 + H ( 9) 2.726500 2.040445 1.013293 3.720401 2.587709 3.090890 + H ( 10) 2.726630 2.040359 1.013276 3.720430 3.091292 2.587714 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746505 + H ( 9) 2.387618 2.920531 + H ( 10) 2.920526 2.387147 1.620316 + + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + + ------------------------------------------------------- + OpenMP Integral Computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + Integral Job Info: + Integral job number is 11 + Integral operator is 1 + short-range coefficients 0 + long-range coefficients 100000000 + Omega coefficients 0 + if combine SR and LR in K 0 + Integral screening is 0 + Integral computing path is 2 + max size of driver memory is 800000 + size of driver memory is 776718 + size of scratch memory is 4556032 + max col of scratch BK array 10000 + max len of scratch array in speh3 662 + max len of scratch index in speh4 32 + max int batch size is 520 + min int batch size is 52 + fixed nKL is 52 + max L of basis functions is 3 + order of int derivative is 0 + number of shells is 72 + number of basis is 210 + number of cartesian basis is 210 + number of contracted shell pairs 2593 + number of primitive shell pairs 6715 + maxK2 (contraction) of shell pair 49 + max number of K2 of shell pair 1 + max number of CS2 of shell pair 422 + max number of PS2 of shell pair 931 + mem total for path MDJ 59272 + ------------------------------------------------------- + Smallest overlap matrix eigenvalue = 8.56E-04 + + Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000026 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0854809164 3.49E-02 + 2 -134.9354924237 1.34E-02 + 3 -135.1006663636 4.00E-03 + 4 -135.1231003168 2.88E-03 + 5 -135.1527025709 2.92E-04 + 6 -135.1530126018 5.90E-05 + 7 -135.1530276908 8.52E-06 + 8 -135.1530280326 3.08E-06 + 9 -135.1530280690 9.02E-07 + 10 -135.1530280730 1.06E-07 + 11 -135.1530280731 2.56E-08 + 12 -135.1530280731 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.04 s + SCF energy in the final basis set = -135.1530280731 + Total energy in the final basis set = -135.1530280731 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.421 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.638 0.677 0.761 0.790 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.126 1.182 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.332 1.345 1.359 1.423 1.423 1.461 1.493 + 1.569 1.569 1.607 1.620 1.688 1.754 1.868 1.875 + 2.250 2.287 2.299 2.332 2.419 2.440 2.484 2.551 + 2.607 2.667 2.675 2.678 2.792 2.811 2.835 2.846 + 2.894 2.915 2.940 2.988 2.993 2.994 3.075 3.093 + 3.105 3.114 3.150 3.220 3.230 3.234 3.273 3.308 + 3.317 3.336 3.359 3.402 3.442 3.444 3.475 3.494 + 3.505 3.532 3.557 3.635 3.643 3.650 3.687 3.738 + 3.773 3.781 3.821 3.822 3.846 3.895 3.896 3.925 + 3.930 3.960 3.993 4.023 4.046 4.080 4.123 4.130 + 4.151 4.191 4.202 4.255 4.274 4.309 4.325 4.358 + 4.368 4.471 4.486 4.697 4.709 4.758 4.765 4.816 + 4.831 4.875 4.879 4.934 4.967 5.035 5.100 5.131 + 5.193 5.260 5.264 5.310 5.319 5.356 5.385 5.453 + 5.529 5.560 5.666 5.749 5.777 5.805 5.813 5.891 + 6.039 6.068 6.148 6.720 12.158 12.823 13.424 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.421 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.638 0.677 0.761 0.790 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.126 1.182 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.332 1.345 1.359 1.423 1.423 1.461 1.493 + 1.569 1.569 1.607 1.620 1.688 1.754 1.868 1.875 + 2.250 2.287 2.299 2.332 2.419 2.440 2.484 2.551 + 2.607 2.667 2.675 2.678 2.792 2.811 2.835 2.846 + 2.894 2.915 2.940 2.988 2.993 2.994 3.075 3.093 + 3.105 3.114 3.150 3.220 3.230 3.234 3.273 3.308 + 3.317 3.336 3.359 3.402 3.442 3.444 3.475 3.494 + 3.505 3.532 3.557 3.635 3.643 3.650 3.687 3.738 + 3.773 3.781 3.821 3.822 3.846 3.895 3.896 3.925 + 3.930 3.960 3.993 4.023 4.046 4.080 4.123 4.130 + 4.151 4.191 4.202 4.255 4.274 4.309 4.325 4.358 + 4.368 4.471 4.486 4.697 4.709 4.758 4.765 4.816 + 4.831 4.875 4.879 4.934 4.967 5.035 5.100 5.131 + 5.193 5.260 5.264 5.310 5.319 5.356 5.385 5.453 + 5.529 5.560 5.666 5.749 5.777 5.805 5.813 5.891 + 6.039 6.068 6.148 6.720 12.158 12.823 13.424 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.314600 0.000000 + 2 C -0.126990 0.000000 + 3 N -0.414422 0.000000 + 4 H 0.097367 0.000000 + 5 H 0.098086 0.000000 + 6 H 0.098083 0.000000 + 7 H 0.113027 0.000000 + 8 H 0.113024 0.000000 + 9 H 0.168211 0.000000 + 10 H 0.168215 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0008 Y -0.8152 Z 0.0004 + Tot 1.2908 + Quadrupole Moments (Debye-Ang) + XX -24.3916 XY 2.2006 YY -20.1337 + XZ -0.0011 YZ 0.0004 ZZ -19.2368 + Octopole Moments (Debye-Ang^2) + XXX 4.5384 XXY -2.8096 XYY -2.2164 + YYY -1.0775 XXZ 0.0018 XYZ -0.0002 + YYZ -0.0009 XZZ -2.8685 YZZ -1.4941 + ZZZ 0.0011 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.7306 XXXY 9.5993 XXYY -38.5842 + XYYY 3.5737 YYYY -63.6009 XXXZ -0.0041 + XXYZ 0.0007 XYYZ 0.0004 YYYZ 0.0011 + XXZZ -34.7619 XYZZ 1.7672 YYZZ -14.5138 + XZZZ -0.0020 YZZZ 0.0001 ZZZZ -38.1876 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001223 -0.0001497 0.0000436 -0.0000423 0.0000066 -0.0000007 + 2 -0.0001667 0.0001519 0.0000727 0.0000491 0.0000302 0.0000375 + 3 0.0000015 -0.0000048 0.0000066 0.0000003 -0.0000065 0.0000028 + 7 8 9 10 + 1 -0.0000049 -0.0000086 0.0000145 0.0000191 + 2 -0.0000524 -0.0000587 -0.0000387 -0.0000248 + 3 0.0000010 0.0000049 -0.0000481 0.0000423 + Max gradient component = 1.667E-04 + RMS gradient = 6.198E-05 + Gradient time: CPU 6.22 s wall 7.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2290994110 -0.2648951642 0.0000138730 + 2 C -0.0424050155 0.5765707840 -0.0000412512 + 3 N -1.2895781384 -0.1844626053 -0.0000368083 + 4 H 2.1239586838 0.3574632141 0.0000698482 + 5 H 1.2639839348 -0.9052870957 -0.8820713487 + 6 H 1.2638121798 -0.9052086023 0.8821487436 + 7 H -0.0520579379 1.2294511413 -0.8732462014 + 8 H -0.0521267345 1.2293275761 0.8732588111 + 9 H -1.3202626955 -0.7925234756 -0.8100269566 + 10 H -1.3204268343 -0.7920382396 0.8102890309 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.153028073 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -179.026 -180.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.057191 0.070373 0.079370 0.082555 + 0.083538 0.105724 0.137289 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219794 0.299159 0.347442 0.347455 + 0.347735 0.347738 0.348125 0.368355 0.454255 0.454284 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00015161 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00013766 + Step Taken. Stepsize is 0.017028 + + Maximum Tolerance Cnvgd? + Gradient 0.016997 0.000300 NO + Displacement 0.016994 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.024097 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2264755289 -0.2641262927 0.0003953591 + 2 C -0.0439328056 0.5786353525 0.0012866053 + 3 N -1.2903531984 -0.1838454402 0.0010936734 + 4 H 2.1223492816 0.3568040598 -0.0009230487 + 5 H 1.2595330785 -0.9051548961 -0.8813113220 + 6 H 1.2614217488 -0.9041215641 0.8827801537 + 7 H -0.0479269431 1.2269638387 -0.8754063714 + 8 H -0.0512579423 1.2314891227 0.8745946068 + 9 H -1.3178422184 -0.7911803432 -0.8094769931 + 10 H -1.3144696769 -0.7970663046 0.8073250774 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0613231380 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524528 + N ( 3) 2.518109 1.461144 + H ( 4) 1.090021 2.177612 3.455263 + H ( 5) 1.090604 2.163247 2.792999 1.764108 + H ( 6) 1.090604 2.163227 2.794231 1.764103 1.764093 + H ( 7) 2.148134 1.090384 2.074189 2.496397 2.501083 3.057309 + H ( 8) 2.152601 1.090385 2.074014 2.501234 3.060494 2.506796 + H ( 9) 2.721623 2.038769 1.013231 3.715716 2.580894 3.086923 + H ( 10) 2.718743 2.038754 1.013228 3.714351 3.080368 2.579219 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.750010 + H ( 9) 2.385359 2.920877 + H ( 10) 2.921030 2.390662 1.616816 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0863731158 3.49E-02 + 2 -134.9354200693 1.34E-02 + 3 -135.1006464966 4.00E-03 + 4 -135.1230954715 2.88E-03 + 5 -135.1526897821 2.92E-04 + 6 -135.1530003526 5.91E-05 + 7 -135.1530154705 8.52E-06 + 8 -135.1530158129 3.07E-06 + 9 -135.1530158490 9.07E-07 + 10 -135.1530158531 1.07E-07 + 11 -135.1530158532 2.57E-08 + 12 -135.1530158532 5.39E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.08 s wall 26.49 s + SCF energy in the final basis set = -135.1530158532 + Total energy in the final basis set = -135.1530158532 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.986 -0.824 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.180 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.420 0.447 + 0.468 0.484 0.502 0.514 0.527 0.535 0.552 0.587 + 0.597 0.624 0.637 0.677 0.761 0.790 0.810 0.856 + 0.863 0.951 0.970 1.005 1.027 1.059 1.094 1.103 + 1.127 1.181 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.330 1.345 1.359 1.422 1.423 1.462 1.493 + 1.568 1.568 1.608 1.620 1.687 1.755 1.868 1.876 + 2.250 2.287 2.300 2.332 2.420 2.440 2.482 2.552 + 2.607 2.665 2.675 2.679 2.793 2.810 2.835 2.846 + 2.894 2.915 2.940 2.986 2.993 2.994 3.074 3.094 + 3.106 3.114 3.149 3.220 3.231 3.234 3.274 3.308 + 3.318 3.336 3.361 3.402 3.443 3.444 3.475 3.492 + 3.505 3.532 3.555 3.636 3.641 3.648 3.688 3.738 + 3.775 3.782 3.820 3.822 3.846 3.894 3.896 3.924 + 3.930 3.960 3.993 4.021 4.046 4.080 4.124 4.128 + 4.150 4.192 4.203 4.253 4.273 4.308 4.324 4.361 + 4.368 4.473 4.488 4.696 4.710 4.758 4.765 4.815 + 4.833 4.875 4.878 4.935 4.965 5.036 5.100 5.130 + 5.195 5.263 5.264 5.311 5.318 5.355 5.384 5.455 + 5.531 5.564 5.663 5.748 5.776 5.805 5.814 5.891 + 6.039 6.066 6.146 6.723 12.164 12.817 13.427 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.986 -0.824 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.180 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.420 0.447 + 0.468 0.484 0.502 0.514 0.527 0.535 0.552 0.587 + 0.597 0.624 0.637 0.677 0.761 0.790 0.810 0.856 + 0.863 0.951 0.970 1.005 1.027 1.059 1.094 1.103 + 1.127 1.181 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.330 1.345 1.359 1.422 1.423 1.462 1.493 + 1.568 1.568 1.608 1.620 1.687 1.755 1.868 1.876 + 2.250 2.287 2.300 2.332 2.420 2.440 2.482 2.552 + 2.607 2.665 2.675 2.679 2.793 2.810 2.835 2.846 + 2.894 2.915 2.940 2.986 2.993 2.994 3.074 3.094 + 3.106 3.114 3.149 3.220 3.231 3.234 3.274 3.308 + 3.318 3.336 3.361 3.402 3.443 3.444 3.475 3.492 + 3.505 3.532 3.555 3.636 3.641 3.648 3.688 3.738 + 3.775 3.782 3.820 3.822 3.846 3.894 3.896 3.924 + 3.930 3.960 3.993 4.021 4.046 4.080 4.124 4.128 + 4.150 4.192 4.203 4.253 4.273 4.308 4.324 4.361 + 4.368 4.473 4.488 4.696 4.710 4.758 4.765 4.815 + 4.833 4.875 4.878 4.935 4.965 5.036 5.100 5.130 + 5.195 5.263 5.264 5.311 5.318 5.355 5.384 5.455 + 5.531 5.564 5.663 5.748 5.776 5.805 5.814 5.891 + 6.039 6.066 6.146 6.723 12.164 12.817 13.427 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.315119 0.000000 + 2 C -0.126614 0.000000 + 3 N -0.412640 0.000000 + 4 H 0.097327 0.000000 + 5 H 0.098158 0.000000 + 6 H 0.097968 0.000000 + 7 H 0.112737 0.000000 + 8 H 0.113056 0.000000 + 9 H 0.167594 0.000000 + 10 H 0.167534 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0148 Y -0.8177 Z -0.0068 + Tot 1.3033 + Quadrupole Moments (Debye-Ang) + XX -24.4330 XY 2.2028 YY -20.1276 + XZ 0.0108 YZ -0.0015 ZZ -19.2408 + Octopole Moments (Debye-Ang^2) + XXX 4.6962 XXY -2.7998 XYY -2.1954 + YYY -1.1523 XXZ -0.0480 XYZ -0.0007 + YYZ 0.0016 XZZ -2.8170 YZZ -1.4926 + ZZZ -0.0499 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.5842 XXXY 9.5158 XXYY -38.5486 + XYYY 3.5808 YYYY -63.6724 XXXZ 0.0629 + XXYZ -0.0023 XYYZ -0.0141 YYYZ 0.0018 + XXZZ -34.7602 XYZZ 1.7566 YYZZ -14.5193 + XZZZ 0.0241 YZZZ -0.0051 ZZZZ -38.1966 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001448 -0.0009370 -0.0001029 -0.0000235 0.0000103 -0.0000694 + 2 0.0001006 0.0006055 0.0001313 0.0000364 0.0000090 0.0000779 + 3 -0.0003506 0.0004851 0.0000752 -0.0000148 0.0000101 -0.0000090 + 7 8 9 10 + 1 0.0006851 0.0002475 0.0001423 0.0001925 + 2 -0.0004331 -0.0001720 -0.0001669 -0.0001888 + 3 -0.0003782 0.0002694 0.0003432 -0.0004304 + Max gradient component = 9.370E-04 + RMS gradient = 3.198E-04 + Gradient time: CPU 6.06 s wall 6.51 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2264755289 -0.2641262927 0.0003953591 + 2 C -0.0439328056 0.5786353525 0.0012866053 + 3 N -1.2903531984 -0.1838454402 0.0010936734 + 4 H 2.1223492816 0.3568040598 -0.0009230487 + 5 H 1.2595330785 -0.9051548961 -0.8813113220 + 6 H 1.2614217488 -0.9041215641 0.8827801537 + 7 H -0.0479269431 1.2269638387 -0.8754063714 + 8 H -0.0512579423 1.2314891227 0.8745946068 + 9 H -1.3178422184 -0.7911803432 -0.8094769931 + 10 H -1.3144696769 -0.7970663046 0.8073250774 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.153015853 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -180.000 -180.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.961236 0.045006 0.062985 0.070364 0.079552 0.082590 + 0.083489 0.120557 0.141945 0.159397 0.161891 0.223709 + 0.306310 0.347414 0.347445 0.347725 0.348115 0.349037 + 0.367900 0.454248 0.460464 1.044258 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000017 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00000717 + Step Taken. Stepsize is 0.007842 + + Maximum Tolerance Cnvgd? + Gradient 0.000626 0.000300 NO + Displacement 0.003404 0.001200 NO + Energy change 0.000012 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009484 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2274375998 -0.2643776332 0.0008829603 + 2 C -0.0434904287 0.5781744814 0.0010845963 + 3 N -1.2905846821 -0.1834417393 0.0014107441 + 4 H 2.1232797106 0.3566172827 -0.0008780633 + 5 H 1.2605626409 -0.9058588228 -0.8805100890 + 6 H 1.2630452760 -0.9041575294 0.8834696125 + 7 H -0.0502273442 1.2268193551 -0.8753126803 + 8 H -0.0516505385 1.2316896831 0.8737579302 + 9 H -1.3200180047 -0.7891467246 -0.8104757762 + 10 H -1.3143573760 -0.7979208203 0.8069285060 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0462055212 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524845 + N ( 3) 2.519323 1.461268 + H ( 4) 1.090033 2.178069 3.456319 + H ( 5) 1.090619 2.163358 2.794284 1.764052 + H ( 6) 1.090663 2.164012 2.796155 1.763981 1.763982 + H ( 7) 2.150306 1.090348 2.072671 2.499204 2.503301 3.059259 + H ( 8) 2.153182 1.090279 2.073293 2.502211 3.060796 2.508060 + H ( 9) 2.724558 2.039049 1.013363 3.718134 2.584168 3.091099 + H ( 10) 2.719393 2.039148 1.013414 3.715220 3.080473 2.580726 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749078 + H ( 9) 2.383420 2.920476 + H ( 10) 2.920194 2.391279 1.617438 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.53E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0854961409 3.49E-02 + 2 -134.9353725905 1.34E-02 + 3 -135.1006437302 4.00E-03 + 4 -135.1230978376 2.88E-03 + 5 -135.1526941617 2.93E-04 + 6 -135.1530056391 5.91E-05 + 7 -135.1530207429 8.52E-06 + 8 -135.1530210854 3.08E-06 + 9 -135.1530211218 9.06E-07 + 10 -135.1530211258 1.07E-07 + 11 -135.1530211259 2.57E-08 + 12 -135.1530211259 5.41E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 25.28 s + SCF energy in the final basis set = -135.1530211259 + Total energy in the final basis set = -135.1530211259 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.180 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.420 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.637 0.677 0.761 0.790 0.810 0.856 + 0.864 0.951 0.970 1.006 1.027 1.059 1.094 1.103 + 1.126 1.181 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.331 1.345 1.358 1.422 1.423 1.462 1.493 + 1.568 1.568 1.608 1.620 1.687 1.754 1.868 1.876 + 2.250 2.286 2.300 2.332 2.420 2.440 2.483 2.552 + 2.607 2.666 2.675 2.679 2.793 2.810 2.835 2.846 + 2.894 2.915 2.940 2.986 2.993 2.994 3.074 3.094 + 3.105 3.114 3.149 3.220 3.231 3.234 3.274 3.308 + 3.318 3.336 3.361 3.402 3.443 3.444 3.475 3.493 + 3.505 3.531 3.555 3.636 3.641 3.649 3.688 3.738 + 3.774 3.781 3.820 3.822 3.846 3.894 3.896 3.924 + 3.929 3.960 3.993 4.021 4.046 4.080 4.123 4.128 + 4.150 4.191 4.203 4.253 4.273 4.308 4.324 4.360 + 4.368 4.473 4.487 4.696 4.710 4.758 4.765 4.816 + 4.832 4.874 4.879 4.935 4.966 5.036 5.100 5.130 + 5.194 5.261 5.264 5.310 5.318 5.355 5.384 5.454 + 5.530 5.563 5.663 5.748 5.776 5.805 5.814 5.891 + 6.039 6.065 6.147 6.723 12.161 12.815 13.424 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.180 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.420 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.637 0.677 0.761 0.790 0.810 0.856 + 0.864 0.951 0.970 1.006 1.027 1.059 1.094 1.103 + 1.126 1.181 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.331 1.345 1.358 1.422 1.423 1.462 1.493 + 1.568 1.568 1.608 1.620 1.687 1.754 1.868 1.876 + 2.250 2.286 2.300 2.332 2.420 2.440 2.483 2.552 + 2.607 2.666 2.675 2.679 2.793 2.810 2.835 2.846 + 2.894 2.915 2.940 2.986 2.993 2.994 3.074 3.094 + 3.105 3.114 3.149 3.220 3.231 3.234 3.274 3.308 + 3.318 3.336 3.361 3.402 3.443 3.444 3.475 3.493 + 3.505 3.531 3.555 3.636 3.641 3.649 3.688 3.738 + 3.774 3.781 3.820 3.822 3.846 3.894 3.896 3.924 + 3.929 3.960 3.993 4.021 4.046 4.080 4.123 4.128 + 4.150 4.191 4.203 4.253 4.273 4.308 4.324 4.360 + 4.368 4.473 4.487 4.696 4.710 4.758 4.765 4.816 + 4.832 4.874 4.879 4.935 4.966 5.036 5.100 5.130 + 5.194 5.261 5.264 5.310 5.318 5.355 5.384 5.454 + 5.530 5.563 5.663 5.748 5.776 5.805 5.814 5.891 + 6.039 6.065 6.147 6.723 12.161 12.815 13.424 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.315119 0.000000 + 2 C -0.126775 0.000000 + 3 N -0.412963 0.000000 + 4 H 0.097415 0.000000 + 5 H 0.098170 0.000000 + 6 H 0.098042 0.000000 + 7 H 0.112842 0.000000 + 8 H 0.113117 0.000000 + 9 H 0.167711 0.000000 + 10 H 0.167559 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0131 Y -0.8180 Z -0.0099 + Tot 1.3022 + Quadrupole Moments (Debye-Ang) + XX -24.4236 XY 2.1999 YY -20.1290 + XZ 0.0222 YZ -0.0055 ZZ -19.2422 + Octopole Moments (Debye-Ang^2) + XXX 4.6765 XXY -2.8067 XYY -2.1999 + YYY -1.1412 XXZ -0.0669 XYZ 0.0008 + YYZ 0.0017 XZZ -2.8276 YZZ -1.4937 + ZZZ -0.0636 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.7038 XXXY 9.5567 XXYY -38.5730 + XYYY 3.5935 YYYY -63.6495 XXXZ 0.0816 + XXYZ -0.0011 XYYZ -0.0194 YYYZ 0.0021 + XXZZ -34.7780 XYZZ 1.7610 YYZZ -14.5176 + XZZZ 0.0210 YZZZ 0.0011 ZZZZ -38.1963 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000227 -0.0006471 -0.0001982 0.0000155 0.0000011 0.0000197 + 2 0.0000256 0.0005272 0.0003949 0.0000080 0.0000069 0.0000115 + 3 -0.0001830 0.0003846 0.0000265 -0.0000120 0.0000090 0.0000030 + 7 8 9 10 + 1 0.0003413 0.0001292 0.0001173 0.0001986 + 2 -0.0003605 -0.0001759 -0.0001884 -0.0002494 + 3 -0.0002933 0.0001481 0.0001873 -0.0002702 + Max gradient component = 6.471E-04 + RMS gradient = 2.406E-04 + Gradient time: CPU 6.10 s wall 6.52 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2274375998 -0.2643776332 0.0008829603 + 2 C -0.0434904287 0.5781744814 0.0010845963 + 3 N -1.2905846821 -0.1834417393 0.0014107441 + 4 H 2.1232797106 0.3566172827 -0.0008780633 + 5 H 1.2605626409 -0.9058588228 -0.8805100890 + 6 H 1.2630452760 -0.9041575294 0.8834696125 + 7 H -0.0502273442 1.2268193551 -0.8753126803 + 8 H -0.0516505385 1.2316896831 0.8737579302 + 9 H -1.3200180047 -0.7891467246 -0.8104757762 + 10 H -1.3143573760 -0.7979208203 0.8069285060 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.153021126 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -180.000 -180.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.032767 0.045079 0.070359 0.078232 0.082657 0.083504 + 0.106435 0.138920 0.159774 0.159929 0.165804 0.226371 + 0.325629 0.347416 0.347498 0.347717 0.348104 0.353210 + 0.367735 0.454154 0.462498 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000565 + Step Taken. Stepsize is 0.012819 + + Maximum Tolerance Cnvgd? + Gradient 0.000184 0.000300 YES + Displacement 0.007312 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.012585 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2284197403 -0.2646448482 0.0013690145 + 2 C -0.0425259888 0.5774420596 0.0006705419 + 3 N -1.2902989509 -0.1836064897 0.0022491697 + 4 H 2.1239954813 0.3566879337 -0.0007620223 + 5 H 1.2618689628 -0.9068388898 -0.8795331143 + 6 H 1.2639901140 -0.9037109855 0.8844596162 + 7 H -0.0523908091 1.2268583283 -0.8750720083 + 8 H -0.0517294800 1.2322853735 0.8723329482 + 9 H -1.3234700579 -0.7861587232 -0.8119130406 + 10 H -1.3138621586 -0.7999162259 0.8065566355 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0366674879 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524603 + N ( 3) 2.520022 1.461552 + H ( 4) 1.090007 2.177740 3.456781 + H ( 5) 1.090651 2.163168 2.795383 1.764086 + H ( 6) 1.090651 2.163766 2.796648 1.764039 1.763997 + H ( 7) 2.152488 1.090304 2.071598 2.501654 2.505985 3.060741 + H ( 8) 2.153639 1.090275 2.072643 2.502548 3.061116 2.508734 + H ( 9) 2.728653 2.039735 1.013425 3.721436 2.589037 3.096199 + H ( 10) 2.719934 2.040310 1.013560 3.715960 3.080377 2.581117 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.747414 + H ( 9) 2.381569 2.920295 + H ( 10) 2.920103 2.393146 1.618557 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.54E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0850066673 3.49E-02 + 2 -134.9353815597 1.34E-02 + 3 -135.1006401944 4.00E-03 + 4 -135.1230912297 2.88E-03 + 5 -135.1526970478 2.93E-04 + 6 -135.1530088437 5.91E-05 + 7 -135.1530239439 8.53E-06 + 8 -135.1530242866 3.09E-06 + 9 -135.1530243232 9.03E-07 + 10 -135.1530243272 1.07E-07 + 11 -135.1530243273 2.58E-08 + 12 -135.1530243273 5.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 25.38 s + SCF energy in the final basis set = -135.1530243273 + Total energy in the final basis set = -135.1530243273 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.180 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.420 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.637 0.677 0.761 0.790 0.810 0.856 + 0.864 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.126 1.181 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.332 1.345 1.358 1.422 1.424 1.461 1.493 + 1.568 1.568 1.607 1.620 1.688 1.754 1.868 1.875 + 2.250 2.286 2.300 2.332 2.419 2.439 2.483 2.551 + 2.607 2.666 2.675 2.679 2.792 2.810 2.835 2.846 + 2.894 2.915 2.940 2.987 2.993 2.994 3.075 3.093 + 3.105 3.115 3.149 3.220 3.231 3.234 3.274 3.308 + 3.318 3.336 3.360 3.402 3.442 3.444 3.475 3.493 + 3.505 3.531 3.556 3.635 3.641 3.649 3.688 3.738 + 3.773 3.781 3.820 3.821 3.846 3.894 3.896 3.925 + 3.930 3.960 3.993 4.022 4.046 4.080 4.123 4.129 + 4.150 4.191 4.202 4.254 4.273 4.308 4.324 4.359 + 4.368 4.473 4.486 4.696 4.709 4.758 4.765 4.816 + 4.831 4.874 4.879 4.935 4.967 5.035 5.100 5.131 + 5.193 5.260 5.264 5.310 5.318 5.355 5.384 5.454 + 5.529 5.561 5.663 5.748 5.777 5.805 5.814 5.890 + 6.039 6.066 6.147 6.721 12.158 12.813 13.423 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.180 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.420 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.637 0.677 0.761 0.790 0.810 0.856 + 0.864 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.126 1.181 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.332 1.345 1.358 1.422 1.424 1.461 1.493 + 1.568 1.568 1.607 1.620 1.688 1.754 1.868 1.875 + 2.250 2.286 2.300 2.332 2.419 2.439 2.483 2.551 + 2.607 2.666 2.675 2.679 2.792 2.810 2.835 2.846 + 2.894 2.915 2.940 2.987 2.993 2.994 3.075 3.093 + 3.105 3.115 3.149 3.220 3.231 3.234 3.274 3.308 + 3.318 3.336 3.360 3.402 3.442 3.444 3.475 3.493 + 3.505 3.531 3.556 3.635 3.641 3.649 3.688 3.738 + 3.773 3.781 3.820 3.821 3.846 3.894 3.896 3.925 + 3.930 3.960 3.993 4.022 4.046 4.080 4.123 4.129 + 4.150 4.191 4.202 4.254 4.273 4.308 4.324 4.359 + 4.368 4.473 4.486 4.696 4.709 4.758 4.765 4.816 + 4.831 4.874 4.879 4.935 4.967 5.035 5.100 5.131 + 5.193 5.260 5.264 5.310 5.318 5.355 5.384 5.454 + 5.529 5.561 5.663 5.748 5.777 5.805 5.814 5.890 + 6.039 6.066 6.147 6.721 12.158 12.813 13.423 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.314866 0.000000 + 2 C -0.126926 0.000000 + 3 N -0.413684 0.000000 + 4 H 0.097448 0.000000 + 5 H 0.098176 0.000000 + 6 H 0.098071 0.000000 + 7 H 0.112967 0.000000 + 8 H 0.113145 0.000000 + 9 H 0.167957 0.000000 + 10 H 0.167713 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0095 Y -0.8172 Z -0.0155 + Tot 1.2988 + Quadrupole Moments (Debye-Ang) + XX -24.4084 XY 2.1981 YY -20.1291 + XZ 0.0389 YZ -0.0124 ZZ -19.2427 + Octopole Moments (Debye-Ang^2) + XXX 4.6208 XXY -2.8108 XYY -2.2097 + YYY -1.1134 XXZ -0.1023 XYZ 0.0048 + YYZ 0.0022 XZZ -2.8459 YZZ -1.4948 + ZZZ -0.0846 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.7507 XXXY 9.5842 XXYY -38.5861 + XYYY 3.5861 YYYY -63.6230 XXXZ 0.1296 + XXYZ 0.0030 XYYZ -0.0274 YYYZ 0.0023 + XXZZ -34.7805 XYZZ 1.7620 YYZZ -14.5161 + XZZZ 0.0309 YZZZ 0.0107 ZZZZ -38.1933 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000447 0.0000016 -0.0002596 -0.0000037 -0.0000076 0.0000371 + 2 -0.0000078 0.0003205 0.0004326 0.0000120 0.0000008 -0.0000118 + 3 0.0000053 0.0001581 0.0000736 -0.0000210 -0.0000118 0.0000036 + 7 8 9 10 + 1 0.0000261 -0.0000199 0.0000491 0.0001324 + 2 -0.0002040 -0.0000906 -0.0001481 -0.0003035 + 3 -0.0001270 0.0000074 0.0000028 -0.0000909 + Max gradient component = 4.326E-04 + RMS gradient = 1.416E-04 + Gradient time: CPU 6.10 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2284197403 -0.2646448482 0.0013690145 + 2 C -0.0425259888 0.5774420596 0.0006705419 + 3 N -1.2902989509 -0.1836064897 0.0022491697 + 4 H 2.1239954813 0.3566879337 -0.0007620223 + 5 H 1.2618689628 -0.9068388898 -0.8795331143 + 6 H 1.2639901140 -0.9037109855 0.8844596162 + 7 H -0.0523908091 1.2268583283 -0.8750720083 + 8 H -0.0517294800 1.2322853735 0.8723329482 + 9 H -1.3234700579 -0.7861587232 -0.8119130406 + 10 H -1.3138621586 -0.7999162259 0.8065566355 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.153024327 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -180.000 -180.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.024621 0.045161 0.070381 0.078567 0.082661 0.083497 + 0.114478 0.140720 0.159769 0.159942 0.160742 0.166216 + 0.227790 0.326168 0.347445 0.347524 0.347755 0.348182 + 0.355182 0.370474 0.454217 0.472877 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003843 + + Maximum Tolerance Cnvgd? + Gradient 0.000132 0.000300 YES + Displacement 0.002697 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003161 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2285224973 -0.2646625498 0.0014159607 + 2 C -0.0424260805 0.5771839388 0.0005496159 + 3 N -1.2900818771 -0.1839058066 0.0025218273 + 4 H 2.1240315604 0.3567740371 -0.0006125512 + 5 H 1.2622229366 -0.9069715919 -0.8793786716 + 6 H 1.2639035916 -0.9035403500 0.8846130933 + 7 H -0.0525094437 1.2268168963 -0.8750553558 + 8 H -0.0516828880 1.2324640364 0.8719755684 + 9 H -1.3244714144 -0.7853911491 -0.8122664824 + 10 H -1.3135120291 -0.8003699284 0.8065947359 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0391631368 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524473 + N ( 3) 2.519899 1.461474 + H ( 4) 1.090011 2.177641 3.456662 + H ( 5) 1.090640 2.163123 2.795502 1.764085 + H ( 6) 1.090621 2.163472 2.796212 1.764040 1.763996 + H ( 7) 2.152616 1.090325 2.071682 2.501790 2.506311 3.060686 + H ( 8) 2.153645 1.090349 2.072604 2.502394 3.061172 2.508673 + H ( 9) 2.729655 2.039834 1.013335 3.722297 2.590420 3.097264 + H ( 10) 2.719786 2.040349 1.013464 3.715814 3.080305 2.580659 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.747040 + H ( 9) 2.381346 2.920343 + H ( 10) 2.920199 2.393512 1.618968 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.55E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0852608144 3.49E-02 + 2 -134.9354211885 1.34E-02 + 3 -135.1006488577 4.00E-03 + 4 -135.1230947533 2.88E-03 + 5 -135.1526980728 2.92E-04 + 6 -135.1530092030 5.91E-05 + 7 -135.1530243050 8.53E-06 + 8 -135.1530246475 3.09E-06 + 9 -135.1530246841 9.03E-07 + 10 -135.1530246881 1.07E-07 + 11 -135.1530246882 2.58E-08 + 12 -135.1530246882 5.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 25.60 s + SCF energy in the final basis set = -135.1530246882 + Total energy in the final basis set = -135.1530246882 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.421 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.637 0.677 0.761 0.790 0.810 0.856 + 0.864 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.126 1.182 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.332 1.345 1.358 1.422 1.424 1.461 1.493 + 1.568 1.568 1.607 1.620 1.688 1.754 1.868 1.875 + 2.250 2.286 2.300 2.332 2.419 2.440 2.483 2.551 + 2.607 2.667 2.675 2.679 2.792 2.810 2.835 2.846 + 2.894 2.915 2.940 2.987 2.993 2.994 3.075 3.093 + 3.105 3.115 3.150 3.220 3.230 3.235 3.274 3.308 + 3.318 3.336 3.360 3.402 3.442 3.444 3.475 3.493 + 3.505 3.531 3.556 3.635 3.642 3.649 3.688 3.738 + 3.773 3.781 3.820 3.822 3.846 3.894 3.896 3.925 + 3.930 3.960 3.993 4.022 4.046 4.080 4.123 4.129 + 4.151 4.191 4.202 4.254 4.274 4.308 4.324 4.359 + 4.368 4.472 4.486 4.696 4.709 4.758 4.765 4.816 + 4.831 4.874 4.879 4.935 4.967 5.035 5.100 5.131 + 5.193 5.260 5.264 5.310 5.318 5.356 5.384 5.454 + 5.529 5.561 5.664 5.749 5.777 5.805 5.814 5.891 + 6.039 6.066 6.147 6.721 12.158 12.815 13.424 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.421 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.637 0.677 0.761 0.790 0.810 0.856 + 0.864 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.126 1.182 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.332 1.345 1.358 1.422 1.424 1.461 1.493 + 1.568 1.568 1.607 1.620 1.688 1.754 1.868 1.875 + 2.250 2.286 2.300 2.332 2.419 2.440 2.483 2.551 + 2.607 2.667 2.675 2.679 2.792 2.810 2.835 2.846 + 2.894 2.915 2.940 2.987 2.993 2.994 3.075 3.093 + 3.105 3.115 3.150 3.220 3.230 3.235 3.274 3.308 + 3.318 3.336 3.360 3.402 3.442 3.444 3.475 3.493 + 3.505 3.531 3.556 3.635 3.642 3.649 3.688 3.738 + 3.773 3.781 3.820 3.822 3.846 3.894 3.896 3.925 + 3.930 3.960 3.993 4.022 4.046 4.080 4.123 4.129 + 4.151 4.191 4.202 4.254 4.274 4.308 4.324 4.359 + 4.368 4.472 4.486 4.696 4.709 4.758 4.765 4.816 + 4.831 4.874 4.879 4.935 4.967 5.035 5.100 5.131 + 5.193 5.260 5.264 5.310 5.318 5.356 5.384 5.454 + 5.529 5.561 5.664 5.749 5.777 5.805 5.814 5.891 + 6.039 6.066 6.147 6.721 12.158 12.815 13.424 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.314775 0.000000 + 2 C -0.126932 0.000000 + 3 N -0.413882 0.000000 + 4 H 0.097425 0.000000 + 5 H 0.098180 0.000000 + 6 H 0.098043 0.000000 + 7 H 0.112957 0.000000 + 8 H 0.113115 0.000000 + 9 H 0.168068 0.000000 + 10 H 0.167801 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0076 Y -0.8166 Z -0.0171 + Tot 1.2971 + Quadrupole Moments (Debye-Ang) + XX -24.4039 XY 2.1981 YY -20.1297 + XZ 0.0431 YZ -0.0140 ZZ -19.2418 + Octopole Moments (Debye-Ang^2) + XXX 4.6019 XXY -2.8095 XYY -2.2117 + YYY -1.1030 XXZ -0.1134 XYZ 0.0058 + YYZ 0.0025 XZZ -2.8515 YZZ -1.4946 + ZZZ -0.0897 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.7267 XXXY 9.5819 XXYY -38.5839 + XYYY 3.5792 YYYY -63.6165 XXXZ 0.1486 + XXYZ 0.0058 XYYZ -0.0290 YYYZ 0.0028 + XXZZ -34.7741 XYZZ 1.7621 YYZZ -14.5159 + XZZZ 0.0364 YZZZ 0.0130 ZZZZ -38.1915 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000034 0.0000510 -0.0002151 -0.0000041 -0.0000022 0.0000209 + 2 -0.0000025 0.0001893 0.0002821 0.0000152 0.0000069 0.0000058 + 3 0.0000137 0.0001108 0.0001079 -0.0000220 -0.0000080 -0.0000061 + 7 8 9 10 + 1 0.0000256 -0.0000332 0.0000265 0.0001271 + 2 -0.0001545 -0.0000373 -0.0000724 -0.0002326 + 3 -0.0000976 0.0000050 -0.0000016 -0.0001021 + Max gradient component = 2.821E-04 + RMS gradient = 1.021E-04 + Gradient time: CPU 6.08 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2285224973 -0.2646625498 0.0014159607 + 2 C -0.0424260805 0.5771839388 0.0005496159 + 3 N -1.2900818771 -0.1839058066 0.0025218273 + 4 H 2.1240315604 0.3567740371 -0.0006125512 + 5 H 1.2622229366 -0.9069715919 -0.8793786716 + 6 H 1.2639035916 -0.9035403500 0.8846130933 + 7 H -0.0525094437 1.2268168963 -0.8750553558 + 8 H -0.0516828880 1.2324640364 0.8719755684 + 9 H -1.3244714144 -0.7853911491 -0.8122664824 + 10 H -1.3135120291 -0.8003699284 0.8065947359 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.153024688 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -180.000 -180.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018588 0.045456 0.069773 0.078483 0.082565 0.083501 + 0.101733 0.138481 0.159890 0.159980 0.160000 0.162310 + 0.164967 0.224874 0.325003 0.346643 0.347539 0.347665 + 0.348082 0.348958 0.366812 0.453504 0.454678 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002781 + + Maximum Tolerance Cnvgd? + Gradient 0.000062 0.000300 YES + Displacement 0.001939 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524473 + N ( 3) 2.519899 1.461474 + H ( 4) 1.090011 2.177641 3.456662 + H ( 5) 1.090640 2.163123 2.795502 1.764085 + H ( 6) 1.090621 2.163472 2.796212 1.764040 1.763996 + H ( 7) 2.152616 1.090325 2.071682 2.501790 2.506311 3.060686 + H ( 8) 2.153645 1.090349 2.072604 2.502394 3.061172 2.508673 + H ( 9) 2.729655 2.039834 1.013335 3.722297 2.590420 3.097264 + H ( 10) 2.719786 2.040349 1.013464 3.715814 3.080305 2.580659 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.747040 + H ( 9) 2.381346 2.920343 + H ( 10) 2.920199 2.393512 1.618968 + + Final energy is -135.153024688187 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2285224973 -0.2646625498 0.0014159607 + 2 C -0.0424260805 0.5771839388 0.0005496159 + 3 N -1.2900818771 -0.1839058066 0.0025218273 + 4 H 2.1240315604 0.3567740371 -0.0006125512 + 5 H 1.2622229366 -0.9069715919 -0.8793786716 + 6 H 1.2639035916 -0.9035403500 0.8846130933 + 7 H -0.0525094437 1.2268168963 -0.8750553558 + 8 H -0.0516828880 1.2324640364 0.8719755684 + 9 H -1.3244714144 -0.7853911491 -0.8122664824 + 10 H -1.3135120291 -0.8003699284 0.8065947359 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090325 +H 1 1.090349 2 106.479527 +N 1 1.461474 2 107.666191 3 -115.317773 0 +H 4 1.013335 1 109.694177 2 -63.901893 0 +H 4 1.013464 1 109.729330 2 180.000000 0 +C 1 1.524473 2 109.705690 3 118.744992 0 +H 7 1.090011 1 111.721704 2 -58.391974 0 +H 7 1.090621 1 110.548108 2 -178.680256 0 +H 7 1.090640 1 110.519186 2 61.880014 0 +$end + +PES scan, value: -180.0000 energy: -135.1530246882 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524473 + N ( 3) 2.519899 1.461474 + H ( 4) 1.090011 2.177641 3.456662 + H ( 5) 1.090640 2.163123 2.795502 1.764085 + H ( 6) 1.090621 2.163472 2.796212 1.764040 1.763996 + H ( 7) 2.152616 1.090325 2.071682 2.501790 2.506311 3.060686 + H ( 8) 2.153645 1.090349 2.072604 2.502394 3.061172 2.508673 + H ( 9) 2.729655 2.039834 1.013335 3.722297 2.590420 3.097264 + H ( 10) 2.719786 2.040349 1.013464 3.715814 3.080305 2.580659 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.747040 + H ( 9) 2.381346 2.920343 + H ( 10) 2.920199 2.393512 1.618968 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0852608118 3.49E-02 + 2 -134.9354211858 1.34E-02 + 3 -135.1006488551 4.00E-03 + 4 -135.1230947506 2.88E-03 + 5 -135.1526980702 2.92E-04 + 6 -135.1530092004 5.91E-05 + 7 -135.1530243023 8.53E-06 + 8 -135.1530246449 3.09E-06 + 9 -135.1530246814 9.03E-07 + 10 -135.1530246854 1.07E-07 + 11 -135.1530246856 2.58E-08 + 12 -135.1530246855 5.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.72 s wall 24.29 s + SCF energy in the final basis set = -135.1530246855 + Total energy in the final basis set = -135.1530246855 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.421 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.637 0.677 0.761 0.790 0.810 0.856 + 0.864 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.126 1.182 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.332 1.345 1.358 1.422 1.424 1.461 1.493 + 1.568 1.568 1.607 1.620 1.688 1.754 1.868 1.875 + 2.250 2.286 2.300 2.332 2.419 2.440 2.483 2.551 + 2.607 2.667 2.675 2.679 2.792 2.810 2.835 2.846 + 2.894 2.915 2.940 2.987 2.993 2.994 3.075 3.093 + 3.105 3.115 3.150 3.220 3.230 3.235 3.274 3.308 + 3.318 3.336 3.360 3.402 3.442 3.444 3.475 3.493 + 3.505 3.531 3.556 3.635 3.642 3.649 3.688 3.738 + 3.773 3.781 3.820 3.822 3.846 3.894 3.896 3.925 + 3.930 3.960 3.993 4.022 4.046 4.080 4.123 4.129 + 4.151 4.191 4.202 4.254 4.274 4.308 4.324 4.359 + 4.368 4.472 4.486 4.696 4.709 4.758 4.765 4.816 + 4.831 4.874 4.879 4.935 4.967 5.035 5.100 5.131 + 5.193 5.260 5.264 5.310 5.318 5.356 5.384 5.454 + 5.529 5.561 5.664 5.749 5.777 5.805 5.814 5.891 + 6.039 6.066 6.147 6.721 12.158 12.815 13.424 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.421 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.637 0.677 0.761 0.790 0.810 0.856 + 0.864 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.126 1.182 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.332 1.345 1.358 1.422 1.424 1.461 1.493 + 1.568 1.568 1.607 1.620 1.688 1.754 1.868 1.875 + 2.250 2.286 2.300 2.332 2.419 2.440 2.483 2.551 + 2.607 2.667 2.675 2.679 2.792 2.810 2.835 2.846 + 2.894 2.915 2.940 2.987 2.993 2.994 3.075 3.093 + 3.105 3.115 3.150 3.220 3.230 3.235 3.274 3.308 + 3.318 3.336 3.360 3.402 3.442 3.444 3.475 3.493 + 3.505 3.531 3.556 3.635 3.642 3.649 3.688 3.738 + 3.773 3.781 3.820 3.822 3.846 3.894 3.896 3.925 + 3.930 3.960 3.993 4.022 4.046 4.080 4.123 4.129 + 4.151 4.191 4.202 4.254 4.274 4.308 4.324 4.359 + 4.368 4.472 4.486 4.696 4.709 4.758 4.765 4.816 + 4.831 4.874 4.879 4.935 4.967 5.035 5.100 5.131 + 5.193 5.260 5.264 5.310 5.318 5.356 5.384 5.454 + 5.529 5.561 5.664 5.749 5.777 5.805 5.814 5.891 + 6.039 6.066 6.147 6.721 12.158 12.815 13.424 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.314775 0.000000 + 2 C -0.126932 0.000000 + 3 N -0.413882 0.000000 + 4 H 0.097425 0.000000 + 5 H 0.098180 0.000000 + 6 H 0.098043 0.000000 + 7 H 0.112957 0.000000 + 8 H 0.113115 0.000000 + 9 H 0.168068 0.000000 + 10 H 0.167801 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0076 Y -0.8166 Z -0.0171 + Tot 1.2971 + Quadrupole Moments (Debye-Ang) + XX -24.4039 XY 2.1981 YY -20.1297 + XZ 0.0431 YZ -0.0140 ZZ -19.2418 + Octopole Moments (Debye-Ang^2) + XXX 4.6019 XXY -2.8095 XYY -2.2117 + YYY -1.1030 XXZ -0.1134 XYZ 0.0058 + YYZ 0.0025 XZZ -2.8515 YZZ -1.4946 + ZZZ -0.0897 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.7267 XXXY 9.5819 XXYY -38.5839 + XYYY 3.5792 YYYY -63.6165 XXXZ 0.1486 + XXYZ 0.0058 XYYZ -0.0290 YYYZ 0.0028 + XXZZ -34.7741 XYZZ 1.7621 YYZZ -14.5159 + XZZZ 0.0364 YZZZ 0.0130 ZZZZ -38.1915 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000034 0.0000510 -0.0002151 -0.0000041 -0.0000022 0.0000209 + 2 -0.0000025 0.0001893 0.0002821 0.0000152 0.0000069 0.0000058 + 3 0.0000137 0.0001108 0.0001079 -0.0000220 -0.0000080 -0.0000061 + 7 8 9 10 + 1 0.0000256 -0.0000332 0.0000265 0.0001271 + 2 -0.0001545 -0.0000373 -0.0000724 -0.0002326 + 3 -0.0000976 0.0000050 -0.0000016 -0.0001021 + Max gradient component = 2.821E-04 + RMS gradient = 1.021E-04 + Gradient time: CPU 6.18 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2285224973 -0.2646625498 0.0014159607 + 2 C -0.0424260805 0.5771839388 0.0005496159 + 3 N -1.2900818771 -0.1839058066 0.0025218273 + 4 H 2.1240315604 0.3567740371 -0.0006125512 + 5 H 1.2622229366 -0.9069715919 -0.8793786716 + 6 H 1.2639035916 -0.9035403500 0.8846130933 + 7 H -0.0525094437 1.2268168963 -0.8750553558 + 8 H -0.0516828880 1.2324640364 0.8719755684 + 9 H -1.3244714144 -0.7853911491 -0.8122664824 + 10 H -1.3135120291 -0.8003699284 0.8065947359 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.153024686 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -180.000 -170.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.057261 0.070418 0.079395 0.082518 + 0.083531 0.105692 0.137276 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219809 0.299398 0.347388 0.347410 + 0.347723 0.347751 0.348114 0.367804 0.453973 0.454187 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01560555 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01442388 + Step Taken. Stepsize is 0.171948 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171945 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.241546 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2543930145 -0.2705540490 -0.0023651048 + 2 C -0.0264047326 0.5561246196 -0.0126170543 + 3 N -1.2818389199 -0.1919019074 -0.0083695152 + 4 H 2.1423961692 0.3614631845 0.0091142912 + 5 H 1.3055177231 -0.9073396886 -0.8863221429 + 6 H 1.2875618381 -0.9140229732 0.8775739574 + 7 H -0.0950107899 1.2503001973 -0.8506228472 + 8 H -0.0605878678 1.2124074572 0.8574686264 + 9 H -1.3484770626 -0.7991857614 -0.8167728718 + 10 H -1.3735525191 -0.7488935462 0.8332704017 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8394547898 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524449 + N ( 3) 2.537458 1.461395 + H ( 4) 1.090012 2.177628 3.468704 + H ( 5) 1.090637 2.163124 2.824370 1.764095 + H ( 6) 1.090617 2.163396 2.812148 1.764038 1.764000 + H ( 7) 2.203050 1.090340 2.048877 2.556398 2.572579 3.095556 + H ( 8) 2.160478 1.090378 2.052612 2.509372 3.066004 2.517860 + H ( 9) 2.778065 2.057039 1.013287 3.770330 2.657108 3.135714 + H ( 10) 2.798784 2.057524 1.013414 3.778097 3.187400 2.666601 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.708858 + H ( 9) 2.402648 2.916891 + H ( 10) 2.909801 2.360331 1.651000 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17763 function pairs ( 22232 Cartesian) + Smallest overlap matrix eigenvalue = 9.03E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0783534027 3.48E-02 + 2 -134.9349063001 1.34E-02 + 3 -135.0996037713 4.00E-03 + 4 -135.1219125256 2.88E-03 + 5 -135.1516024382 2.89E-04 + 6 -135.1519062012 5.87E-05 + 7 -135.1519211329 8.62E-06 + 8 -135.1519214746 3.21E-06 + 9 -135.1519215148 8.56E-07 + 10 -135.1519215186 1.08E-07 + 11 -135.1519215187 2.80E-08 + 12 -135.1519215187 6.10E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.95 s wall 25.14 s + SCF energy in the final basis set = -135.1519215187 + Total energy in the final basis set = -135.1519215187 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.982 -0.822 -0.695 -0.570 -0.505 + -0.479 -0.473 -0.423 -0.396 -0.301 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.152 0.161 0.178 0.215 + 0.259 0.291 0.302 0.358 0.363 0.369 0.428 0.449 + 0.472 0.485 0.503 0.511 0.529 0.534 0.551 0.586 + 0.596 0.628 0.642 0.674 0.756 0.785 0.818 0.853 + 0.866 0.950 0.970 1.014 1.018 1.050 1.097 1.102 + 1.114 1.174 1.182 1.204 1.211 1.217 1.258 1.308 + 1.324 1.343 1.354 1.360 1.425 1.431 1.453 1.495 + 1.572 1.573 1.606 1.621 1.704 1.742 1.856 1.873 + 2.257 2.280 2.292 2.329 2.412 2.436 2.499 2.549 + 2.605 2.667 2.672 2.681 2.785 2.821 2.832 2.847 + 2.891 2.912 2.937 2.981 2.997 3.014 3.079 3.087 + 3.101 3.115 3.158 3.214 3.226 3.242 3.274 3.305 + 3.309 3.332 3.349 3.402 3.438 3.441 3.475 3.505 + 3.506 3.533 3.558 3.616 3.657 3.667 3.682 3.728 + 3.760 3.762 3.823 3.826 3.855 3.886 3.905 3.925 + 3.939 3.964 3.990 4.030 4.058 4.075 4.131 4.144 + 4.149 4.185 4.191 4.274 4.277 4.308 4.323 4.347 + 4.378 4.446 4.470 4.688 4.709 4.755 4.769 4.799 + 4.829 4.870 4.883 4.930 4.982 5.025 5.100 5.142 + 5.173 5.234 5.266 5.306 5.323 5.361 5.385 5.440 + 5.507 5.549 5.684 5.758 5.788 5.805 5.809 5.893 + 6.029 6.108 6.168 6.689 12.086 12.870 13.398 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.982 -0.822 -0.695 -0.570 -0.505 + -0.479 -0.473 -0.423 -0.396 -0.301 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.152 0.161 0.178 0.215 + 0.259 0.291 0.302 0.358 0.363 0.369 0.428 0.449 + 0.472 0.485 0.503 0.511 0.529 0.534 0.551 0.586 + 0.596 0.628 0.642 0.674 0.756 0.785 0.818 0.853 + 0.866 0.950 0.970 1.014 1.018 1.050 1.097 1.102 + 1.114 1.174 1.182 1.204 1.211 1.217 1.258 1.308 + 1.324 1.343 1.354 1.360 1.425 1.431 1.453 1.495 + 1.572 1.573 1.606 1.621 1.704 1.742 1.856 1.873 + 2.257 2.280 2.292 2.329 2.412 2.436 2.499 2.549 + 2.605 2.667 2.672 2.681 2.785 2.821 2.832 2.847 + 2.891 2.912 2.937 2.981 2.997 3.014 3.079 3.087 + 3.101 3.115 3.158 3.214 3.226 3.242 3.274 3.305 + 3.309 3.332 3.349 3.402 3.438 3.441 3.475 3.505 + 3.506 3.533 3.558 3.616 3.657 3.667 3.682 3.728 + 3.760 3.762 3.823 3.826 3.855 3.886 3.905 3.925 + 3.939 3.964 3.990 4.030 4.058 4.075 4.131 4.144 + 4.149 4.185 4.191 4.274 4.277 4.308 4.323 4.347 + 4.378 4.446 4.470 4.688 4.709 4.755 4.769 4.799 + 4.829 4.870 4.883 4.930 4.982 5.025 5.100 5.142 + 5.173 5.234 5.266 5.306 5.323 5.361 5.385 5.440 + 5.507 5.549 5.684 5.758 5.788 5.805 5.809 5.893 + 6.029 6.108 6.168 6.689 12.086 12.870 13.398 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.309423 0.000000 + 2 C -0.131128 0.000000 + 3 N -0.431456 0.000000 + 4 H 0.097850 0.000000 + 5 H 0.097621 0.000000 + 6 H 0.099120 0.000000 + 7 H 0.116389 0.000000 + 8 H 0.112532 0.000000 + 9 H 0.173897 0.000000 + 10 H 0.174598 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8703 Y -0.7843 Z 0.0539 + Tot 1.1728 + Quadrupole Moments (Debye-Ang) + XX -23.9507 XY 2.1525 YY -20.1960 + XZ -0.0754 YZ 0.0227 ZZ -19.2238 + Octopole Moments (Debye-Ang^2) + XXX 3.0019 XXY -2.8824 XYY -2.4244 + YYY -0.3474 XXZ 0.3865 XYZ -0.0029 + YYZ -0.0181 XZZ -3.3623 YZZ -1.5056 + ZZZ 0.4133 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.8890 XXXY 10.2989 XXYY -38.9424 + XYYY 3.4159 YYYY -62.8877 XXXZ -0.5261 + XXYZ 0.0431 XYYZ 0.1404 YYYZ 0.0111 + XXZZ -34.7837 XYZZ 1.8395 YYZZ -14.4876 + XZZZ -0.2181 YZZZ 0.0756 ZZZZ -38.0978 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0016507 0.0090049 0.0004042 0.0001620 -0.0001021 0.0007120 + 2 -0.0014140 -0.0051688 -0.0008608 -0.0000878 0.0001741 -0.0004855 + 3 0.0033729 -0.0049183 -0.0002951 0.0001311 -0.0001155 0.0000934 + 7 8 9 10 + 1 -0.0068091 -0.0026305 -0.0009612 -0.0014309 + 2 0.0032718 0.0014291 0.0013489 0.0017930 + 3 0.0041180 -0.0027474 -0.0031786 0.0035394 + Max gradient component = 9.005E-03 + RMS gradient = 3.006E-03 + Gradient time: CPU 6.06 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2543930145 -0.2705540490 -0.0023651048 + 2 C -0.0264047326 0.5561246196 -0.0126170543 + 3 N -1.2818389199 -0.1919019074 -0.0083695152 + 4 H 2.1423961692 0.3614631845 0.0091142912 + 5 H 1.3055177231 -0.9073396886 -0.8863221429 + 6 H 1.2875618381 -0.9140229732 0.8775739574 + 7 H -0.0950107899 1.2503001973 -0.8506228472 + 8 H -0.0605878678 1.2124074572 0.8574686264 + 9 H -1.3484770626 -0.7991857614 -0.8167728718 + 10 H -1.3735525191 -0.7488935462 0.8332704017 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151921519 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -170.148 -170.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.963194 0.045006 0.062063 0.070418 0.080082 0.082566 + 0.083538 0.122857 0.143124 0.160000 0.162633 0.225311 + 0.304116 0.347388 0.347426 0.347745 0.348112 0.348809 + 0.367924 0.454096 0.457547 1.042243 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003174 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00071110 + Step Taken. Stepsize is 0.074834 + + Maximum Tolerance Cnvgd? + Gradient 0.005842 0.000300 NO + Displacement 0.028082 0.001200 NO + Energy change 0.001103 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.090811 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2452040016 -0.2670083671 -0.0069042133 + 2 C -0.0303289509 0.5607966318 -0.0106768120 + 3 N -1.2787496184 -0.1977836635 -0.0105295971 + 4 H 2.1345539706 0.3628733533 0.0088266512 + 5 H 1.2959654725 -0.9004058326 -0.8932937704 + 6 H 1.2721536019 -0.9132192901 0.8707474842 + 7 H -0.0711749893 1.2538900023 -0.8523243041 + 8 H -0.0556951148 1.2117119738 0.8654146418 + 9 H -1.3306363679 -0.8196889306 -0.8069625465 + 10 H -1.3772951522 -0.7427683445 0.8360602067 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9705713312 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520612 + N ( 3) 2.524905 1.460821 + H ( 4) 1.089927 2.173999 3.459097 + H ( 5) 1.090622 2.161754 2.811069 1.764349 + H ( 6) 1.090224 2.155480 2.792061 1.764952 1.764248 + H ( 7) 2.181908 1.091062 2.067417 2.529967 2.551812 3.077316 + H ( 8) 2.154041 1.091728 2.061509 2.500292 3.062855 2.505702 + H ( 9) 2.753271 2.056845 1.011812 3.751201 2.629260 3.098060 + H ( 10) 2.795432 2.056833 1.011649 3.773572 3.187764 2.655153 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.718326 + H ( 9) 2.426526 2.923852 + H ( 10) 2.922882 2.359551 1.645484 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17763 function pairs ( 22232 Cartesian) + Smallest overlap matrix eigenvalue = 8.90E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0853670174 3.49E-02 + 2 -134.9359091727 1.34E-02 + 3 -135.1001516596 4.00E-03 + 4 -135.1223935469 2.88E-03 + 5 -135.1520966192 2.85E-04 + 6 -135.1523904035 5.91E-05 + 7 -135.1524055275 8.57E-06 + 8 -135.1524058684 3.11E-06 + 9 -135.1524059061 8.68E-07 + 10 -135.1524059099 1.10E-07 + 11 -135.1524059100 2.88E-08 + 12 -135.1524059101 6.50E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.98 s wall 26.80 s + SCF energy in the final basis set = -135.1524059101 + Total energy in the final basis set = -135.1524059101 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.982 -0.823 -0.694 -0.570 -0.507 + -0.480 -0.472 -0.423 -0.396 -0.301 + -- Virtual -- + 0.066 0.106 0.111 0.120 0.152 0.161 0.178 0.216 + 0.260 0.291 0.303 0.358 0.363 0.369 0.428 0.449 + 0.470 0.484 0.503 0.512 0.529 0.535 0.553 0.586 + 0.596 0.627 0.642 0.676 0.755 0.789 0.819 0.855 + 0.864 0.950 0.971 1.012 1.021 1.052 1.097 1.103 + 1.118 1.177 1.183 1.204 1.209 1.219 1.253 1.306 + 1.323 1.341 1.349 1.362 1.421 1.432 1.456 1.495 + 1.570 1.572 1.606 1.622 1.699 1.746 1.864 1.874 + 2.254 2.284 2.295 2.330 2.416 2.440 2.499 2.549 + 2.607 2.668 2.674 2.678 2.787 2.821 2.833 2.847 + 2.890 2.913 2.938 2.985 2.998 3.018 3.081 3.087 + 3.103 3.114 3.158 3.211 3.227 3.240 3.271 3.307 + 3.311 3.331 3.352 3.401 3.437 3.442 3.478 3.505 + 3.508 3.534 3.559 3.620 3.655 3.668 3.683 3.733 + 3.766 3.772 3.824 3.827 3.856 3.889 3.903 3.928 + 3.938 3.961 3.992 4.029 4.052 4.076 4.132 4.147 + 4.151 4.191 4.195 4.271 4.276 4.311 4.326 4.350 + 4.373 4.446 4.474 4.694 4.702 4.756 4.768 4.809 + 4.827 4.875 4.885 4.923 4.977 5.022 5.099 5.142 + 5.179 5.250 5.268 5.309 5.326 5.367 5.392 5.447 + 5.516 5.551 5.687 5.754 5.785 5.807 5.812 5.900 + 6.028 6.105 6.160 6.695 12.108 12.895 13.433 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.982 -0.823 -0.694 -0.570 -0.507 + -0.480 -0.472 -0.423 -0.396 -0.301 + -- Virtual -- + 0.066 0.106 0.111 0.120 0.152 0.161 0.178 0.216 + 0.260 0.291 0.303 0.358 0.363 0.369 0.428 0.449 + 0.470 0.484 0.503 0.512 0.529 0.535 0.553 0.586 + 0.596 0.627 0.642 0.676 0.755 0.789 0.819 0.855 + 0.864 0.950 0.971 1.012 1.021 1.052 1.097 1.103 + 1.118 1.177 1.183 1.204 1.209 1.219 1.253 1.306 + 1.323 1.341 1.349 1.362 1.421 1.432 1.456 1.495 + 1.570 1.572 1.606 1.622 1.699 1.746 1.864 1.874 + 2.254 2.284 2.295 2.330 2.416 2.440 2.499 2.549 + 2.607 2.668 2.674 2.678 2.787 2.821 2.833 2.847 + 2.890 2.913 2.938 2.985 2.998 3.018 3.081 3.087 + 3.103 3.114 3.158 3.211 3.227 3.240 3.271 3.307 + 3.311 3.331 3.352 3.401 3.437 3.442 3.478 3.505 + 3.508 3.534 3.559 3.620 3.655 3.668 3.683 3.733 + 3.766 3.772 3.824 3.827 3.856 3.889 3.903 3.928 + 3.938 3.961 3.992 4.029 4.052 4.076 4.132 4.147 + 4.151 4.191 4.195 4.271 4.276 4.311 4.326 4.350 + 4.373 4.446 4.474 4.694 4.702 4.756 4.768 4.809 + 4.827 4.875 4.885 4.923 4.977 5.022 5.099 5.142 + 5.179 5.250 5.268 5.309 5.326 5.367 5.392 5.447 + 5.516 5.551 5.687 5.754 5.785 5.807 5.812 5.900 + 6.028 6.105 6.160 6.695 12.108 12.895 13.433 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.309529 0.000000 + 2 C -0.128026 0.000000 + 3 N -0.429643 0.000000 + 4 H 0.096913 0.000000 + 5 H 0.097489 0.000000 + 6 H 0.098363 0.000000 + 7 H 0.114664 0.000000 + 8 H 0.111600 0.000000 + 9 H 0.173209 0.000000 + 10 H 0.174961 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8764 Y -0.7797 Z 0.0805 + Tot 1.1758 + Quadrupole Moments (Debye-Ang) + XX -24.0178 XY 2.1908 YY -20.1692 + XZ -0.1800 YZ 0.0599 ZZ -19.2164 + Octopole Moments (Debye-Ang^2) + XXX 3.1095 XXY -2.8409 XYY -2.4016 + YYY -0.4438 XXZ 0.5605 XYZ -0.0180 + YYZ -0.0308 XZZ -3.2740 YZZ -1.4877 + ZZZ 0.5249 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.5879 XXXY 9.8440 XXYY -38.6899 + XYYY 3.2353 YYYY -63.1307 XXXZ -0.6904 + XXYZ 0.0356 XYYZ 0.1960 YYYZ 0.0067 + XXZZ -34.6061 XYZZ 1.7790 YYZZ -14.5048 + XZZZ -0.1708 YZZZ 0.0187 ZZZZ -38.1075 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003434 0.0065792 0.0011680 -0.0001178 0.0000506 -0.0000924 + 2 -0.0001841 -0.0045083 -0.0039731 0.0000510 0.0001052 0.0000256 + 3 0.0018027 -0.0040725 0.0005430 0.0001108 -0.0000842 -0.0000036 + 7 8 9 10 + 1 -0.0032659 -0.0012697 -0.0010080 -0.0017006 + 2 0.0032130 0.0017246 0.0014815 0.0020645 + 3 0.0029472 -0.0014012 -0.0016947 0.0018524 + Max gradient component = 6.579E-03 + RMS gradient = 2.266E-03 + Gradient time: CPU 6.00 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2452040016 -0.2670083671 -0.0069042133 + 2 C -0.0303289509 0.5607966318 -0.0106768120 + 3 N -1.2787496184 -0.1977836635 -0.0105295971 + 4 H 2.1345539706 0.3628733533 0.0088266512 + 5 H 1.2959654725 -0.9004058326 -0.8932937704 + 6 H 1.2721536019 -0.9132192901 0.8707474842 + 7 H -0.0711749893 1.2538900023 -0.8523243041 + 8 H -0.0556951148 1.2117119738 0.8654146418 + 9 H -1.3306363679 -0.8196889306 -0.8069625465 + 10 H -1.3772951522 -0.7427683445 0.8360602067 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152405910 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -170.000 -170.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.953773 0.035738 0.045064 0.070417 0.078034 0.082624 + 0.083527 0.107633 0.137496 0.159907 0.160000 0.166494 + 0.229624 0.321768 0.347385 0.347435 0.347734 0.348089 + 0.351028 0.377214 0.454053 0.459273 1.056208 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000005 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00049808 + Step Taken. Stepsize is 0.113463 + + Maximum Tolerance Cnvgd? + Gradient 0.001772 0.000300 NO + Displacement 0.060737 0.001200 NO + Energy change -0.000484 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.113171 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2365226692 -0.2639751061 -0.0112017234 + 2 C -0.0391574283 0.5665073559 -0.0059553256 + 3 N -1.2796373803 -0.1970961836 -0.0173488161 + 4 H 2.1280710564 0.3630710959 0.0073648326 + 5 H 1.2843202789 -0.8913069836 -0.9019283644 + 6 H 1.2648869853 -0.9175073446 0.8611409804 + 7 H -0.0500031937 1.2518586974 -0.8552042175 + 8 H -0.0563768914 1.2062954077 0.8786029399 + 9 H -1.3002492826 -0.8449248194 -0.7931561321 + 10 H -1.3843799604 -0.7245245869 0.8380435667 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0849365780 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522199 + N ( 3) 2.517056 1.456712 + H ( 4) 1.090133 2.176797 3.453531 + H ( 5) 1.090515 2.163235 2.799694 1.764141 + H ( 6) 1.090363 2.157472 2.786636 1.764625 1.763371 + H ( 7) 2.159917 1.091351 2.076890 2.505589 2.525027 3.062830 + H ( 8) 2.150590 1.091819 2.066060 2.498379 3.060669 2.501316 + H ( 9) 2.717382 2.049922 1.010932 3.722025 2.587273 3.053177 + H ( 10) 2.793287 2.046637 1.010370 3.769642 3.190185 2.656387 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.734417 + H ( 9) 2.442021 2.923953 + H ( 10) 2.924678 2.343780 1.637799 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.70E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0920429722 3.50E-02 + 2 -134.9363963278 1.34E-02 + 3 -135.1005201134 3.99E-03 + 4 -135.1227757122 2.88E-03 + 5 -135.1523988936 2.82E-04 + 6 -135.1526863275 5.92E-05 + 7 -135.1527014843 8.48E-06 + 8 -135.1527018219 2.99E-06 + 9 -135.1527018565 8.86E-07 + 10 -135.1527018604 1.12E-07 + 11 -135.1527018605 2.99E-08 + 12 -135.1527018605 7.10E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.75 s + SCF energy in the final basis set = -135.1527018605 + Total energy in the final basis set = -135.1527018605 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.984 -0.823 -0.694 -0.572 -0.507 + -0.480 -0.471 -0.423 -0.398 -0.301 + -- Virtual -- + 0.066 0.106 0.110 0.121 0.152 0.160 0.178 0.216 + 0.260 0.291 0.304 0.358 0.362 0.369 0.427 0.449 + 0.469 0.483 0.503 0.513 0.529 0.535 0.553 0.586 + 0.596 0.626 0.641 0.676 0.755 0.792 0.817 0.855 + 0.865 0.952 0.970 1.009 1.025 1.054 1.097 1.105 + 1.123 1.179 1.184 1.203 1.207 1.220 1.251 1.305 + 1.322 1.340 1.344 1.365 1.416 1.434 1.460 1.495 + 1.569 1.570 1.606 1.621 1.695 1.750 1.869 1.875 + 2.252 2.287 2.297 2.333 2.419 2.442 2.495 2.551 + 2.607 2.668 2.671 2.679 2.791 2.818 2.834 2.850 + 2.890 2.916 2.939 2.989 2.997 3.014 3.081 3.091 + 3.105 3.112 3.155 3.212 3.226 3.238 3.269 3.308 + 3.315 3.332 3.359 3.400 3.436 3.446 3.479 3.502 + 3.507 3.534 3.558 3.626 3.650 3.668 3.686 3.736 + 3.770 3.781 3.824 3.826 3.856 3.890 3.904 3.931 + 3.932 3.959 3.996 4.028 4.047 4.080 4.129 4.144 + 4.153 4.194 4.199 4.264 4.273 4.315 4.330 4.350 + 4.371 4.450 4.479 4.696 4.705 4.756 4.767 4.820 + 4.826 4.875 4.886 4.921 4.973 5.025 5.100 5.140 + 5.189 5.261 5.269 5.312 5.325 5.366 5.394 5.453 + 5.523 5.550 5.691 5.756 5.779 5.808 5.815 5.904 + 6.032 6.097 6.161 6.704 12.134 12.921 13.443 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.984 -0.823 -0.694 -0.572 -0.507 + -0.480 -0.471 -0.423 -0.398 -0.301 + -- Virtual -- + 0.066 0.106 0.110 0.121 0.152 0.160 0.178 0.216 + 0.260 0.291 0.304 0.358 0.362 0.369 0.427 0.449 + 0.469 0.483 0.503 0.513 0.529 0.535 0.553 0.586 + 0.596 0.626 0.641 0.676 0.755 0.792 0.817 0.855 + 0.865 0.952 0.970 1.009 1.025 1.054 1.097 1.105 + 1.123 1.179 1.184 1.203 1.207 1.220 1.251 1.305 + 1.322 1.340 1.344 1.365 1.416 1.434 1.460 1.495 + 1.569 1.570 1.606 1.621 1.695 1.750 1.869 1.875 + 2.252 2.287 2.297 2.333 2.419 2.442 2.495 2.551 + 2.607 2.668 2.671 2.679 2.791 2.818 2.834 2.850 + 2.890 2.916 2.939 2.989 2.997 3.014 3.081 3.091 + 3.105 3.112 3.155 3.212 3.226 3.238 3.269 3.308 + 3.315 3.332 3.359 3.400 3.436 3.446 3.479 3.502 + 3.507 3.534 3.558 3.626 3.650 3.668 3.686 3.736 + 3.770 3.781 3.824 3.826 3.856 3.890 3.904 3.931 + 3.932 3.959 3.996 4.028 4.047 4.080 4.129 4.144 + 4.153 4.194 4.199 4.264 4.273 4.315 4.330 4.350 + 4.371 4.450 4.479 4.696 4.705 4.756 4.767 4.820 + 4.826 4.875 4.886 4.921 4.973 5.025 5.100 5.140 + 5.189 5.261 5.269 5.312 5.325 5.366 5.394 5.453 + 5.523 5.550 5.691 5.756 5.779 5.808 5.815 5.904 + 6.032 6.097 6.161 6.704 12.134 12.921 13.443 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.311804 0.000000 + 2 C -0.125576 0.000000 + 3 N -0.423659 0.000000 + 4 H 0.096568 0.000000 + 5 H 0.097330 0.000000 + 6 H 0.097983 0.000000 + 7 H 0.112711 0.000000 + 8 H 0.111020 0.000000 + 9 H 0.171362 0.000000 + 10 H 0.174066 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8961 Y -0.7879 Z 0.1284 + Tot 1.2001 + Quadrupole Moments (Debye-Ang) + XX -24.1252 XY 2.2048 YY -20.1689 + XZ -0.3333 YZ 0.1211 ZZ -19.2176 + Octopole Moments (Debye-Ang^2) + XXX 3.4910 XXY -2.7925 XYY -2.3241 + YYY -0.7040 XXZ 0.8743 XYZ -0.0546 + YYZ -0.0409 XZZ -3.1212 YZZ -1.4637 + ZZZ 0.6845 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.8881 XXXY 9.5669 XXYY -38.5455 + XYYY 3.2965 YYYY -63.3154 XXXZ -1.1146 + XXYZ -0.0110 XYYZ 0.2651 YYYZ 0.0023 + XXZZ -34.5670 XYZZ 1.7545 YYZZ -14.5216 + XZZZ -0.2401 YZZZ -0.0730 ZZZZ -38.1436 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007494 0.0001804 0.0025963 0.0000513 0.0001757 -0.0002809 + 2 0.0005465 -0.0032351 -0.0042098 -0.0000019 0.0000115 0.0001730 + 3 -0.0000221 -0.0018998 0.0004471 0.0001827 0.0000909 -0.0000666 + 7 8 9 10 + 1 -0.0002708 -0.0000839 -0.0005325 -0.0010864 + 2 0.0018079 0.0009537 0.0014705 0.0024837 + 3 0.0012609 -0.0000109 -0.0002172 0.0002349 + Max gradient component = 4.210E-03 + RMS gradient = 1.361E-03 + Gradient time: CPU 6.12 s wall 6.55 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2365226692 -0.2639751061 -0.0112017234 + 2 C -0.0391574283 0.5665073559 -0.0059553256 + 3 N -1.2796373803 -0.1970961836 -0.0173488161 + 4 H 2.1280710564 0.3630710959 0.0073648326 + 5 H 1.2843202789 -0.8913069836 -0.9019283644 + 6 H 1.2648869853 -0.9175073446 0.8611409804 + 7 H -0.0500031937 1.2518586974 -0.8552042175 + 8 H -0.0563768914 1.2062954077 0.8786029399 + 9 H -1.3002492826 -0.8449248194 -0.7931561321 + 10 H -1.3843799604 -0.7245245869 0.8380435667 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152701861 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -170.000 -170.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.942112 0.024592 0.045089 0.070517 0.078664 0.082645 + 0.083555 0.115782 0.140277 0.159937 0.160000 0.161020 + 0.167183 0.231072 0.324284 0.347396 0.347434 0.347721 + 0.348148 0.355715 0.380520 0.454107 0.468811 1.076031 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000047 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00007551 + Step Taken. Stepsize is 0.049112 + + Maximum Tolerance Cnvgd? + Gradient 0.001502 0.000300 NO + Displacement 0.032475 0.001200 NO + Energy change -0.000296 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.042765 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2350751598 -0.2637722860 -0.0117617211 + 2 C -0.0410273002 0.5695901562 -0.0039148388 + 3 N -1.2821023922 -0.1942659268 -0.0211756830 + 4 H 2.1270304882 0.3626288743 0.0058866817 + 5 H 1.2795865341 -0.8884753370 -0.9045807614 + 6 H 1.2661754781 -0.9203917780 0.8585457231 + 7 H -0.0467007679 1.2515620772 -0.8557363386 + 8 H -0.0566323196 1.2043594372 0.8832484334 + 9 H -1.2875149723 -0.8549299456 -0.7874568150 + 10 H -1.3898930548 -0.7179077388 0.8373030603 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0570918545 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524136 + N ( 3) 2.518155 1.457409 + H ( 4) 1.090080 2.177936 3.454425 + H ( 5) 1.090578 2.163602 2.797245 1.764192 + H ( 6) 1.090666 2.161634 2.791933 1.764721 1.763466 + H ( 7) 2.156729 1.091200 2.076807 2.501540 2.518171 3.062644 + H ( 8) 2.150573 1.090979 2.067828 2.499331 3.059701 2.502998 + H ( 9) 2.704557 2.048640 1.011777 3.710925 2.569991 3.038905 + H ( 10) 2.795999 2.045663 1.011338 3.771944 3.192080 2.663860 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739654 + H ( 9) 2.445729 2.923525 + H ( 10) 2.923929 2.339830 1.633738 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.65E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0890589158 3.49E-02 + 2 -134.9360276511 1.34E-02 + 3 -135.1005114924 4.00E-03 + 4 -135.1228111135 2.88E-03 + 5 -135.1524446641 2.85E-04 + 6 -135.1527383994 5.91E-05 + 7 -135.1527535148 8.48E-06 + 8 -135.1527538533 2.99E-06 + 9 -135.1527538878 8.94E-07 + 10 -135.1527538917 1.13E-07 + 11 -135.1527538919 3.06E-08 + 12 -135.1527538919 7.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 26.11 s + SCF energy in the final basis set = -135.1527538919 + Total energy in the final basis set = -135.1527538919 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.985 -0.823 -0.694 -0.571 -0.507 + -0.481 -0.471 -0.422 -0.398 -0.302 + -- Virtual -- + 0.066 0.105 0.110 0.121 0.152 0.160 0.178 0.215 + 0.260 0.291 0.304 0.358 0.362 0.369 0.425 0.448 + 0.469 0.483 0.503 0.513 0.528 0.535 0.553 0.586 + 0.596 0.625 0.640 0.675 0.756 0.794 0.815 0.854 + 0.866 0.953 0.969 1.008 1.025 1.054 1.097 1.105 + 1.124 1.179 1.184 1.203 1.205 1.219 1.250 1.305 + 1.322 1.338 1.343 1.365 1.414 1.435 1.461 1.495 + 1.568 1.570 1.606 1.621 1.693 1.751 1.868 1.875 + 2.251 2.287 2.297 2.334 2.420 2.442 2.492 2.551 + 2.606 2.666 2.671 2.679 2.792 2.815 2.834 2.849 + 2.891 2.916 2.939 2.990 2.996 3.011 3.079 3.092 + 3.105 3.112 3.153 3.212 3.225 3.236 3.270 3.308 + 3.316 3.331 3.360 3.400 3.436 3.446 3.477 3.500 + 3.506 3.532 3.556 3.627 3.646 3.666 3.688 3.736 + 3.770 3.782 3.822 3.826 3.855 3.889 3.904 3.928 + 3.932 3.959 3.996 4.027 4.045 4.081 4.126 4.140 + 4.152 4.193 4.200 4.259 4.271 4.314 4.328 4.349 + 4.370 4.452 4.481 4.695 4.708 4.755 4.766 4.818 + 4.829 4.873 4.886 4.924 4.973 5.027 5.099 5.137 + 5.191 5.261 5.269 5.311 5.323 5.363 5.391 5.453 + 5.523 5.550 5.685 5.754 5.775 5.807 5.815 5.899 + 6.032 6.087 6.157 6.708 12.135 12.896 13.431 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.985 -0.823 -0.694 -0.571 -0.507 + -0.481 -0.471 -0.422 -0.398 -0.302 + -- Virtual -- + 0.066 0.105 0.110 0.121 0.152 0.160 0.178 0.215 + 0.260 0.291 0.304 0.358 0.362 0.369 0.425 0.448 + 0.469 0.483 0.503 0.513 0.528 0.535 0.553 0.586 + 0.596 0.625 0.640 0.675 0.756 0.794 0.815 0.854 + 0.866 0.953 0.969 1.008 1.025 1.054 1.097 1.105 + 1.124 1.179 1.184 1.203 1.205 1.219 1.250 1.305 + 1.322 1.338 1.343 1.365 1.414 1.435 1.461 1.495 + 1.568 1.570 1.606 1.621 1.693 1.751 1.868 1.875 + 2.251 2.287 2.297 2.334 2.420 2.442 2.492 2.551 + 2.606 2.666 2.671 2.679 2.792 2.815 2.834 2.849 + 2.891 2.916 2.939 2.990 2.996 3.011 3.079 3.092 + 3.105 3.112 3.153 3.212 3.225 3.236 3.270 3.308 + 3.316 3.331 3.360 3.400 3.436 3.446 3.477 3.500 + 3.506 3.532 3.556 3.627 3.646 3.666 3.688 3.736 + 3.770 3.782 3.822 3.826 3.855 3.889 3.904 3.928 + 3.932 3.959 3.996 4.027 4.045 4.081 4.126 4.140 + 4.152 4.193 4.200 4.259 4.271 4.314 4.328 4.349 + 4.370 4.452 4.481 4.695 4.708 4.755 4.766 4.818 + 4.829 4.873 4.886 4.924 4.973 5.027 5.099 5.137 + 5.191 5.261 5.269 5.311 5.323 5.363 5.391 5.453 + 5.523 5.550 5.685 5.754 5.775 5.807 5.815 5.899 + 6.032 6.087 6.157 6.708 12.135 12.896 13.431 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.313000 0.000000 + 2 C -0.125249 0.000000 + 3 N -0.421261 0.000000 + 4 H 0.096802 0.000000 + 5 H 0.097259 0.000000 + 6 H 0.098314 0.000000 + 7 H 0.112512 0.000000 + 8 H 0.111251 0.000000 + 9 H 0.170207 0.000000 + 10 H 0.173165 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9155 Y -0.7936 Z 0.1504 + Tot 1.2209 + Quadrupole Moments (Debye-Ang) + XX -24.1759 XY 2.2037 YY -20.1601 + XZ -0.3929 YZ 0.1404 ZZ -19.2316 + Octopole Moments (Debye-Ang^2) + XXX 3.6939 XXY -2.7926 XYY -2.2957 + YYY -0.8327 XXZ 1.0229 XYZ -0.0673 + YYZ -0.0419 XZZ -3.0445 YZZ -1.4574 + ZZZ 0.7467 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.1126 XXXY 9.5605 XXYY -38.5693 + XYYY 3.3763 YYYY -63.3939 XXXZ -1.3691 + XXYZ -0.0509 XYYZ 0.2833 YYYZ -0.0056 + XXZZ -34.6435 XYZZ 1.7458 YYZZ -14.5297 + XZZZ -0.3179 YZZZ -0.1086 ZZZZ -38.1686 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001208 -0.0010019 0.0022703 0.0000289 0.0000832 -0.0001009 + 2 0.0003676 -0.0015636 -0.0029128 -0.0000068 -0.0000201 -0.0000188 + 3 -0.0001975 -0.0010486 -0.0001507 0.0001911 0.0000551 0.0000163 + 7 8 9 10 + 1 -0.0000228 0.0002309 -0.0003604 -0.0010066 + 2 0.0011836 0.0003596 0.0007824 0.0018289 + 3 0.0007633 0.0000707 -0.0000613 0.0003616 + Max gradient component = 2.913E-03 + RMS gradient = 9.285E-04 + Gradient time: CPU 6.04 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2350751598 -0.2637722860 -0.0117617211 + 2 C -0.0410273002 0.5695901562 -0.0039148388 + 3 N -1.2821023922 -0.1942659268 -0.0211756830 + 4 H 2.1270304882 0.3626288743 0.0058866817 + 5 H 1.2795865341 -0.8884753370 -0.9045807614 + 6 H 1.2661754781 -0.9203917780 0.8585457231 + 7 H -0.0467007679 1.2515620772 -0.8557363386 + 8 H -0.0566323196 1.2043594372 0.8832484334 + 9 H -1.2875149723 -0.8549299456 -0.7874568150 + 10 H -1.3898930548 -0.7179077388 0.8373030603 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152753892 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -170.000 -170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016843 0.045199 0.070504 0.079331 0.082519 0.083524 + 0.112946 0.138261 0.159699 0.159991 0.160000 0.162589 + 0.166186 0.229553 0.320493 0.347097 0.347417 0.347776 + 0.348168 0.348768 0.380003 0.453367 0.454479 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003628 + Step Taken. Stepsize is 0.038243 + + Maximum Tolerance Cnvgd? + Gradient 0.000693 0.000300 NO + Displacement 0.025726 0.001200 NO + Energy change -0.000052 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.030718 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2342006232 -0.2643489200 -0.0119777589 + 2 C -0.0409920250 0.5717082577 -0.0027236738 + 3 N -1.2844976458 -0.1909738385 -0.0241461978 + 4 H 2.1265856975 0.3613874865 0.0041534339 + 5 H 1.2760508990 -0.8875166205 -0.9060046478 + 6 H 1.2664285653 -0.9221046415 0.8574501059 + 7 H -0.0471679086 1.2522935983 -0.8552763235 + 8 H -0.0578350838 1.2029355200 0.8860836153 + 9 H -1.2768688916 -0.8612994358 -0.7832651536 + 10 H -1.3919073772 -0.7136838734 0.8360643407 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0326539154 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524859 + N ( 3) 2.519796 1.458921 + H ( 4) 1.090026 2.177768 3.455632 + H ( 5) 1.090584 2.163297 2.796293 1.763961 + H ( 6) 1.090681 2.163498 2.796245 1.765032 1.763820 + H ( 7) 2.157142 1.090908 2.074797 2.501507 2.516400 3.063817 + H ( 8) 2.151463 1.090280 2.067898 2.501539 3.059546 2.504055 + H ( 9) 2.693827 2.046985 1.012747 3.701148 2.556003 3.027211 + H ( 10) 2.795983 2.044693 1.012287 3.771955 3.191085 2.666580 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742092 + H ( 9) 2.446349 2.921273 + H ( 10) 2.921305 2.335740 1.630108 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17791 function pairs ( 22271 Cartesian) + Smallest overlap matrix eigenvalue = 8.62E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0865733690 3.49E-02 + 2 -134.9356843137 1.34E-02 + 3 -135.1004851877 4.00E-03 + 4 -135.1228238527 2.88E-03 + 5 -135.1524599831 2.88E-04 + 6 -135.1527608612 5.90E-05 + 7 -135.1527759345 8.50E-06 + 8 -135.1527762748 3.02E-06 + 9 -135.1527763099 8.97E-07 + 10 -135.1527763138 1.14E-07 + 11 -135.1527763140 3.10E-08 + 12 -135.1527763140 7.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 25.55 s + SCF energy in the final basis set = -135.1527763140 + Total energy in the final basis set = -135.1527763140 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.985 -0.823 -0.694 -0.571 -0.506 + -0.481 -0.471 -0.422 -0.399 -0.303 + -- Virtual -- + 0.066 0.105 0.110 0.121 0.151 0.160 0.178 0.215 + 0.260 0.291 0.304 0.358 0.362 0.368 0.424 0.448 + 0.469 0.484 0.502 0.513 0.528 0.535 0.552 0.586 + 0.596 0.624 0.640 0.674 0.756 0.794 0.813 0.854 + 0.866 0.953 0.970 1.008 1.025 1.055 1.096 1.105 + 1.124 1.179 1.183 1.203 1.205 1.219 1.251 1.305 + 1.321 1.337 1.343 1.364 1.412 1.435 1.461 1.495 + 1.567 1.569 1.607 1.621 1.692 1.751 1.867 1.875 + 2.250 2.286 2.297 2.334 2.419 2.441 2.489 2.550 + 2.605 2.665 2.671 2.678 2.792 2.812 2.834 2.849 + 2.891 2.915 2.939 2.989 2.995 3.008 3.078 3.093 + 3.105 3.113 3.152 3.214 3.224 3.236 3.271 3.307 + 3.317 3.331 3.361 3.400 3.436 3.446 3.475 3.498 + 3.506 3.531 3.553 3.627 3.643 3.664 3.689 3.736 + 3.769 3.781 3.821 3.825 3.854 3.888 3.904 3.927 + 3.932 3.959 3.997 4.026 4.045 4.081 4.123 4.136 + 4.150 4.192 4.200 4.256 4.271 4.313 4.326 4.350 + 4.370 4.456 4.483 4.695 4.710 4.755 4.767 4.818 + 4.830 4.871 4.886 4.927 4.974 5.030 5.099 5.135 + 5.191 5.260 5.268 5.310 5.321 5.361 5.389 5.452 + 5.523 5.551 5.678 5.752 5.773 5.805 5.814 5.895 + 6.033 6.078 6.154 6.711 12.134 12.865 13.426 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.985 -0.823 -0.694 -0.571 -0.506 + -0.481 -0.471 -0.422 -0.399 -0.303 + -- Virtual -- + 0.066 0.105 0.110 0.121 0.151 0.160 0.178 0.215 + 0.260 0.291 0.304 0.358 0.362 0.368 0.424 0.448 + 0.469 0.484 0.502 0.513 0.528 0.535 0.552 0.586 + 0.596 0.624 0.640 0.674 0.756 0.794 0.813 0.854 + 0.866 0.953 0.970 1.008 1.025 1.055 1.096 1.105 + 1.124 1.179 1.183 1.203 1.205 1.219 1.251 1.305 + 1.321 1.337 1.343 1.364 1.412 1.435 1.461 1.495 + 1.567 1.569 1.607 1.621 1.692 1.751 1.867 1.875 + 2.250 2.286 2.297 2.334 2.419 2.441 2.489 2.550 + 2.605 2.665 2.671 2.678 2.792 2.812 2.834 2.849 + 2.891 2.915 2.939 2.989 2.995 3.008 3.078 3.093 + 3.105 3.113 3.152 3.214 3.224 3.236 3.271 3.307 + 3.317 3.331 3.361 3.400 3.436 3.446 3.475 3.498 + 3.506 3.531 3.553 3.627 3.643 3.664 3.689 3.736 + 3.769 3.781 3.821 3.825 3.854 3.888 3.904 3.927 + 3.932 3.959 3.997 4.026 4.045 4.081 4.123 4.136 + 4.150 4.192 4.200 4.256 4.271 4.313 4.326 4.350 + 4.370 4.456 4.483 4.695 4.710 4.755 4.767 4.818 + 4.830 4.871 4.886 4.927 4.974 5.030 5.099 5.135 + 5.191 5.260 5.268 5.310 5.321 5.361 5.389 5.452 + 5.523 5.551 5.678 5.752 5.773 5.805 5.814 5.895 + 6.033 6.078 6.154 6.711 12.134 12.865 13.426 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.313682 0.000000 + 2 C -0.125470 0.000000 + 3 N -0.419266 0.000000 + 4 H 0.097096 0.000000 + 5 H 0.097234 0.000000 + 6 H 0.098725 0.000000 + 7 H 0.112650 0.000000 + 8 H 0.111480 0.000000 + 9 H 0.169066 0.000000 + 10 H 0.172166 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9402 Y -0.7991 Z 0.1659 + Tot 1.2450 + Quadrupole Moments (Debye-Ang) + XX -24.2251 XY 2.1922 YY -20.1500 + XZ -0.4334 YZ 0.1500 ZZ -19.2471 + Octopole Moments (Debye-Ang^2) + XXX 3.8981 XXY -2.7833 XYY -2.2747 + YYY -0.9241 XXZ 1.1229 XYZ -0.0729 + YYZ -0.0410 XZZ -2.9777 YZZ -1.4553 + ZZZ 0.7954 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.3433 XXXY 9.5784 XXYY -38.6037 + XYYY 3.4539 YYYY -63.4338 XXXZ -1.5632 + XXYZ -0.0815 XYYZ 0.2890 YYYZ -0.0181 + XXZZ -34.7171 XYZZ 1.7351 YYZZ -14.5363 + XZZZ -0.3801 YZZZ -0.1344 ZZZZ -38.1835 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002771 -0.0005478 0.0014906 -0.0000193 0.0000191 -0.0000277 + 2 0.0000210 -0.0006340 -0.0015378 0.0000328 0.0000123 -0.0000754 + 3 -0.0000861 -0.0005962 -0.0005813 0.0001369 0.0000181 0.0000190 + 7 8 9 10 + 1 -0.0003632 0.0001353 -0.0001060 -0.0008580 + 2 0.0007721 -0.0000760 0.0002024 0.0012827 + 3 0.0005989 -0.0000088 -0.0000473 0.0005469 + Max gradient component = 1.538E-03 + RMS gradient = 5.756E-04 + Gradient time: CPU 6.08 s wall 6.59 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2342006232 -0.2643489200 -0.0119777589 + 2 C -0.0409920250 0.5717082577 -0.0027236738 + 3 N -1.2844976458 -0.1909738385 -0.0241461978 + 4 H 2.1265856975 0.3613874865 0.0041534339 + 5 H 1.2760508990 -0.8875166205 -0.9060046478 + 6 H 1.2664285653 -0.9221046415 0.8574501059 + 7 H -0.0471679086 1.2522935983 -0.8552763235 + 8 H -0.0578350838 1.2029355200 0.8860836153 + 9 H -1.2768688916 -0.8612994358 -0.7832651536 + 10 H -1.3919073772 -0.7136838734 0.8360643407 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152776314 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -170.000 -170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015310 0.045238 0.068357 0.076980 0.082601 0.083444 + 0.100441 0.137836 0.159844 0.159999 0.160081 0.162901 + 0.164955 0.229169 0.323694 0.345882 0.347404 0.347663 + 0.348181 0.348680 0.378232 0.453110 0.456265 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000616 + Step Taken. Stepsize is 0.013148 + + Maximum Tolerance Cnvgd? + Gradient 0.000494 0.000300 NO + Displacement 0.007589 0.001200 NO + Energy change -0.000022 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.010157 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2336717933 -0.2646761770 -0.0120248721 + 2 C -0.0404344095 0.5723546089 -0.0026881604 + 3 N -1.2854571407 -0.1899286741 -0.0250232631 + 4 H 2.1265865767 0.3603108440 0.0032645540 + 5 H 1.2747862834 -0.8879228105 -0.9060151868 + 6 H 1.2657384348 -0.9220279289 0.8576328047 + 7 H -0.0480074936 1.2537086862 -0.8545313923 + 8 H -0.0584124759 1.2028760729 0.8865584261 + 9 H -1.2734943889 -0.8629935379 -0.7821777463 + 10 H -1.3909803265 -0.7133035508 0.8353625768 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0241026665 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524485 + N ( 3) 2.520271 1.460019 + H ( 4) 1.090018 2.177379 3.456242 + H ( 5) 1.090571 2.162918 2.796102 1.763644 + H ( 6) 1.090616 2.163196 2.797079 1.765049 1.764001 + H ( 7) 2.158243 1.090843 2.074477 2.502565 2.517741 3.064517 + H ( 8) 2.151893 1.090248 2.067976 2.502867 3.059768 2.503883 + H ( 9) 2.690168 2.046525 1.013135 3.697830 2.551410 3.023271 + H ( 10) 2.794303 2.044314 1.012581 3.770718 3.188918 2.664998 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741863 + H ( 9) 2.446933 2.920432 + H ( 10) 2.920352 2.334545 1.628695 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17791 function pairs ( 22271 Cartesian) + Smallest overlap matrix eigenvalue = 8.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0856391845 3.49E-02 + 2 -134.9355408695 1.34E-02 + 3 -135.1004638966 4.00E-03 + 4 -135.1228226714 2.88E-03 + 5 -135.1524610447 2.89E-04 + 6 -135.1527646805 5.90E-05 + 7 -135.1527797551 8.53E-06 + 8 -135.1527800965 3.04E-06 + 9 -135.1527801322 8.95E-07 + 10 -135.1527801361 1.15E-07 + 11 -135.1527801363 3.10E-08 + 12 -135.1527801363 7.45E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.12 s wall 25.90 s + SCF energy in the final basis set = -135.1527801363 + Total energy in the final basis set = -135.1527801363 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.823 -0.694 -0.570 -0.506 + -0.481 -0.471 -0.422 -0.399 -0.303 + -- Virtual -- + 0.066 0.106 0.110 0.121 0.151 0.160 0.178 0.215 + 0.259 0.291 0.304 0.358 0.362 0.368 0.423 0.448 + 0.469 0.484 0.502 0.513 0.528 0.535 0.552 0.586 + 0.596 0.624 0.639 0.674 0.756 0.794 0.812 0.854 + 0.866 0.953 0.970 1.008 1.025 1.055 1.096 1.105 + 1.124 1.179 1.183 1.203 1.204 1.218 1.251 1.305 + 1.321 1.336 1.342 1.364 1.412 1.435 1.461 1.495 + 1.567 1.569 1.607 1.622 1.691 1.751 1.867 1.874 + 2.250 2.286 2.297 2.334 2.419 2.441 2.488 2.550 + 2.606 2.665 2.672 2.677 2.792 2.811 2.834 2.848 + 2.891 2.915 2.939 2.989 2.995 3.007 3.077 3.093 + 3.105 3.113 3.151 3.214 3.223 3.236 3.271 3.307 + 3.318 3.331 3.361 3.401 3.436 3.446 3.475 3.498 + 3.506 3.531 3.552 3.627 3.642 3.663 3.689 3.737 + 3.769 3.780 3.820 3.825 3.853 3.888 3.904 3.928 + 3.932 3.959 3.997 4.025 4.045 4.081 4.122 4.134 + 4.150 4.192 4.199 4.255 4.271 4.312 4.325 4.350 + 4.371 4.458 4.483 4.695 4.710 4.755 4.767 4.818 + 4.829 4.870 4.886 4.929 4.974 5.032 5.099 5.134 + 5.191 5.259 5.267 5.310 5.320 5.360 5.388 5.452 + 5.523 5.551 5.675 5.751 5.774 5.805 5.814 5.893 + 6.033 6.074 6.152 6.712 12.132 12.849 13.426 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.823 -0.694 -0.570 -0.506 + -0.481 -0.471 -0.422 -0.399 -0.303 + -- Virtual -- + 0.066 0.106 0.110 0.121 0.151 0.160 0.178 0.215 + 0.259 0.291 0.304 0.358 0.362 0.368 0.423 0.448 + 0.469 0.484 0.502 0.513 0.528 0.535 0.552 0.586 + 0.596 0.624 0.639 0.674 0.756 0.794 0.812 0.854 + 0.866 0.953 0.970 1.008 1.025 1.055 1.096 1.105 + 1.124 1.179 1.183 1.203 1.204 1.218 1.251 1.305 + 1.321 1.336 1.342 1.364 1.412 1.435 1.461 1.495 + 1.567 1.569 1.607 1.622 1.691 1.751 1.867 1.874 + 2.250 2.286 2.297 2.334 2.419 2.441 2.488 2.550 + 2.606 2.665 2.672 2.677 2.792 2.811 2.834 2.848 + 2.891 2.915 2.939 2.989 2.995 3.007 3.077 3.093 + 3.105 3.113 3.151 3.214 3.223 3.236 3.271 3.307 + 3.318 3.331 3.361 3.401 3.436 3.446 3.475 3.498 + 3.506 3.531 3.552 3.627 3.642 3.663 3.689 3.737 + 3.769 3.780 3.820 3.825 3.853 3.888 3.904 3.928 + 3.932 3.959 3.997 4.025 4.045 4.081 4.122 4.134 + 4.150 4.192 4.199 4.255 4.271 4.312 4.325 4.350 + 4.371 4.458 4.483 4.695 4.710 4.755 4.767 4.818 + 4.829 4.870 4.886 4.929 4.974 5.032 5.099 5.134 + 5.191 5.259 5.267 5.310 5.320 5.360 5.388 5.452 + 5.523 5.551 5.675 5.751 5.774 5.805 5.814 5.893 + 6.033 6.074 6.152 6.712 12.132 12.849 13.426 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.313787 0.000000 + 2 C -0.125670 0.000000 + 3 N -0.418619 0.000000 + 4 H 0.097203 0.000000 + 5 H 0.097254 0.000000 + 6 H 0.098896 0.000000 + 7 H 0.112794 0.000000 + 8 H 0.111519 0.000000 + 9 H 0.168645 0.000000 + 10 H 0.171765 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9528 Y -0.8009 Z 0.1694 + Tot 1.2562 + Quadrupole Moments (Debye-Ang) + XX -24.2460 XY 2.1847 YY -20.1430 + XZ -0.4421 YZ 0.1504 ZZ -19.2547 + Octopole Moments (Debye-Ang^2) + XXX 3.9949 XXY -2.7770 XYY -2.2683 + YYY -0.9446 XXZ 1.1434 XYZ -0.0731 + YYZ -0.0405 XZZ -2.9515 YZZ -1.4570 + ZZZ 0.8130 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.4032 XXXY 9.5685 XXYY -38.6158 + XYYY 3.4716 YYYY -63.4509 XXXZ -1.6130 + XXYZ -0.0887 XYYZ 0.2864 YYYZ -0.0245 + XXZZ -34.7396 XYZZ 1.7277 YYZZ -14.5403 + XZZZ -0.3972 YZZZ -0.1407 ZZZZ -38.1871 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002002 0.0002321 0.0009281 -0.0000233 0.0000233 -0.0000275 + 2 -0.0000703 -0.0006064 -0.0011755 0.0000328 0.0000434 -0.0000469 + 3 0.0000200 -0.0006356 -0.0006437 0.0000987 0.0000095 0.0000075 + 7 8 9 10 + 1 -0.0005765 0.0000192 -0.0000005 -0.0007750 + 2 0.0007876 -0.0000821 -0.0000025 0.0011197 + 3 0.0006509 -0.0000287 -0.0000635 0.0005848 + Max gradient component = 1.175E-03 + RMS gradient = 4.875E-04 + Gradient time: CPU 6.12 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2336717933 -0.2646761770 -0.0120248721 + 2 C -0.0404344095 0.5723546089 -0.0026881604 + 3 N -1.2854571407 -0.1899286741 -0.0250232631 + 4 H 2.1265865767 0.3603108440 0.0032645540 + 5 H 1.2747862834 -0.8879228105 -0.9060151868 + 6 H 1.2657384348 -0.9220279289 0.8576328047 + 7 H -0.0480074936 1.2537086862 -0.8545313923 + 8 H -0.0584124759 1.2028760729 0.8865584261 + 9 H -1.2734943889 -0.8629935379 -0.7821777463 + 10 H -1.3909803265 -0.7133035508 0.8353625768 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152780136 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -170.000 -170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015537 0.041296 0.058654 0.074289 0.082631 0.083489 + 0.102443 0.138390 0.159717 0.160011 0.160381 0.160585 + 0.164572 0.230497 0.323782 0.347309 0.347483 0.347620 + 0.348127 0.350118 0.363803 0.453872 0.457880 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000107 + Step Taken. Stepsize is 0.004842 + + Maximum Tolerance Cnvgd? + Gradient 0.000184 0.000300 YES + Displacement 0.003304 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004534 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2333142054 -0.2647595694 -0.0120716991 + 2 C -0.0402093049 0.5724520313 -0.0028529647 + 3 N -1.2856858954 -0.1897929972 -0.0251974757 + 4 H 2.1265668099 0.3597729566 0.0027306503 + 5 H 1.2743251321 -0.8885569048 -0.9056874668 + 6 H 1.2652320542 -0.9215032321 0.8580175326 + 7 H -0.0482490756 1.2547174149 -0.8539767224 + 8 H -0.0586323073 1.2029473841 0.8865224606 + 9 H -1.2727745886 -0.8631486854 -0.7821669527 + 10 H -1.3898901766 -0.7137308652 0.8350403784 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0252392868 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524097 + N ( 3) 2.520150 1.460386 + H ( 4) 1.090028 2.177196 3.456338 + H ( 5) 1.090575 2.162789 2.795924 1.763481 + H ( 6) 1.090590 2.162678 2.796900 1.764959 1.764036 + H ( 7) 2.158708 1.090854 2.074786 2.502938 2.519028 3.064652 + H ( 8) 2.151920 1.090345 2.067999 2.503423 3.059932 2.503342 + H ( 9) 2.689163 2.046337 1.013202 3.696907 2.550220 3.022431 + H ( 10) 2.792915 2.044008 1.012610 3.769698 3.187278 2.663338 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741300 + H ( 9) 2.447443 2.920174 + H ( 10) 2.920200 2.334214 1.628312 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17791 function pairs ( 22271 Cartesian) + Smallest overlap matrix eigenvalue = 8.60E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0856294189 3.49E-02 + 2 -134.9355115830 1.34E-02 + 3 -135.1004550484 4.00E-03 + 4 -135.1228228867 2.88E-03 + 5 -135.1524613539 2.89E-04 + 6 -135.1527653412 5.91E-05 + 7 -135.1527804269 8.54E-06 + 8 -135.1527807687 3.05E-06 + 9 -135.1527808046 8.94E-07 + 10 -135.1527808086 1.14E-07 + 11 -135.1527808087 3.10E-08 + 12 -135.1527808087 7.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.26 s wall 26.04 s + SCF energy in the final basis set = -135.1527808087 + Total energy in the final basis set = -135.1527808087 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.823 -0.694 -0.570 -0.506 + -0.481 -0.471 -0.422 -0.399 -0.303 + -- Virtual -- + 0.066 0.106 0.110 0.121 0.151 0.160 0.178 0.215 + 0.259 0.291 0.303 0.358 0.362 0.368 0.423 0.448 + 0.469 0.483 0.502 0.513 0.528 0.535 0.552 0.586 + 0.596 0.624 0.639 0.674 0.756 0.794 0.812 0.854 + 0.866 0.953 0.970 1.008 1.025 1.055 1.096 1.105 + 1.124 1.179 1.183 1.203 1.204 1.218 1.251 1.305 + 1.321 1.337 1.342 1.364 1.412 1.435 1.460 1.495 + 1.567 1.569 1.607 1.622 1.691 1.751 1.866 1.874 + 2.250 2.286 2.297 2.334 2.420 2.441 2.488 2.550 + 2.606 2.665 2.672 2.677 2.791 2.811 2.834 2.848 + 2.891 2.915 2.939 2.989 2.995 3.006 3.077 3.092 + 3.105 3.113 3.152 3.215 3.223 3.237 3.272 3.307 + 3.318 3.331 3.362 3.401 3.436 3.445 3.474 3.498 + 3.506 3.531 3.552 3.627 3.642 3.662 3.689 3.737 + 3.769 3.780 3.819 3.825 3.853 3.888 3.904 3.928 + 3.933 3.959 3.998 4.025 4.045 4.081 4.122 4.134 + 4.150 4.192 4.199 4.255 4.272 4.312 4.325 4.350 + 4.371 4.459 4.482 4.695 4.710 4.755 4.767 4.818 + 4.828 4.870 4.886 4.929 4.974 5.032 5.099 5.134 + 5.191 5.258 5.267 5.310 5.320 5.360 5.387 5.452 + 5.523 5.552 5.675 5.751 5.774 5.805 5.814 5.893 + 6.033 6.073 6.152 6.712 12.131 12.844 13.427 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.823 -0.694 -0.570 -0.506 + -0.481 -0.471 -0.422 -0.399 -0.303 + -- Virtual -- + 0.066 0.106 0.110 0.121 0.151 0.160 0.178 0.215 + 0.259 0.291 0.303 0.358 0.362 0.368 0.423 0.448 + 0.469 0.483 0.502 0.513 0.528 0.535 0.552 0.586 + 0.596 0.624 0.639 0.674 0.756 0.794 0.812 0.854 + 0.866 0.953 0.970 1.008 1.025 1.055 1.096 1.105 + 1.124 1.179 1.183 1.203 1.204 1.218 1.251 1.305 + 1.321 1.337 1.342 1.364 1.412 1.435 1.460 1.495 + 1.567 1.569 1.607 1.622 1.691 1.751 1.866 1.874 + 2.250 2.286 2.297 2.334 2.420 2.441 2.488 2.550 + 2.606 2.665 2.672 2.677 2.791 2.811 2.834 2.848 + 2.891 2.915 2.939 2.989 2.995 3.006 3.077 3.092 + 3.105 3.113 3.152 3.215 3.223 3.237 3.272 3.307 + 3.318 3.331 3.362 3.401 3.436 3.445 3.474 3.498 + 3.506 3.531 3.552 3.627 3.642 3.662 3.689 3.737 + 3.769 3.780 3.819 3.825 3.853 3.888 3.904 3.928 + 3.933 3.959 3.998 4.025 4.045 4.081 4.122 4.134 + 4.150 4.192 4.199 4.255 4.272 4.312 4.325 4.350 + 4.371 4.459 4.482 4.695 4.710 4.755 4.767 4.818 + 4.828 4.870 4.886 4.929 4.974 5.032 5.099 5.134 + 5.191 5.258 5.267 5.310 5.320 5.360 5.387 5.452 + 5.523 5.552 5.675 5.751 5.774 5.805 5.814 5.893 + 6.033 6.073 6.152 6.712 12.131 12.844 13.427 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.313769 0.000000 + 2 C -0.125745 0.000000 + 3 N -0.418434 0.000000 + 4 H 0.097218 0.000000 + 5 H 0.097266 0.000000 + 6 H 0.098929 0.000000 + 7 H 0.112843 0.000000 + 8 H 0.111494 0.000000 + 9 H 0.168542 0.000000 + 10 H 0.171655 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9573 Y -0.8012 Z 0.1694 + Tot 1.2598 + Quadrupole Moments (Debye-Ang) + XX -24.2530 XY 2.1816 YY -20.1397 + XZ -0.4419 YZ 0.1494 ZZ -19.2574 + Octopole Moments (Debye-Ang^2) + XXX 4.0312 XXY -2.7735 XYY -2.2663 + YYY -0.9442 XXZ 1.1419 XYZ -0.0727 + YYZ -0.0406 XZZ -2.9436 YZZ -1.4586 + ZZZ 0.8190 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.3889 XXXY 9.5547 XXYY -38.6153 + XYYY 3.4711 YYYY -63.4569 XXXZ -1.6163 + XXYZ -0.0887 XYYZ 0.2830 YYYZ -0.0272 + XXZZ -34.7403 XYZZ 1.7247 YYZZ -14.5422 + XZZZ -0.3981 YZZZ -0.1411 ZZZZ -38.1874 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000489 0.0005812 0.0007221 -0.0000111 0.0000420 -0.0000354 + 2 -0.0000392 -0.0007804 -0.0011664 0.0000221 0.0000464 -0.0000202 + 3 0.0000461 -0.0007367 -0.0006234 0.0000855 0.0000106 0.0000076 + 7 8 9 10 + 1 -0.0006208 -0.0000309 0.0000370 -0.0007332 + 2 0.0008710 -0.0000160 -0.0000262 0.0011088 + 3 0.0007151 -0.0000254 -0.0000534 0.0005741 + Max gradient component = 1.166E-03 + RMS gradient = 5.013E-04 + Gradient time: CPU 6.09 s wall 6.49 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2333142054 -0.2647595694 -0.0120716991 + 2 C -0.0402093049 0.5724520313 -0.0028529647 + 3 N -1.2856858954 -0.1897929972 -0.0251974757 + 4 H 2.1265668099 0.3597729566 0.0027306503 + 5 H 1.2743251321 -0.8885569048 -0.9056874668 + 6 H 1.2652320542 -0.9215032321 0.8580175326 + 7 H -0.0482490756 1.2547174149 -0.8539767224 + 8 H -0.0586323073 1.2029473841 0.8865224606 + 9 H -1.2727745886 -0.8631486854 -0.7821669527 + 10 H -1.3898901766 -0.7137308652 0.8350403784 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152780809 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -170.000 -170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015691 0.026912 0.063638 0.074843 0.082494 0.083524 + 0.109099 0.138231 0.158026 0.159982 0.160028 0.161730 + 0.164780 0.229710 0.317964 0.347097 0.347398 0.347767 + 0.348159 0.348968 0.367642 0.453712 0.455209 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002970 + + Maximum Tolerance Cnvgd? + Gradient 0.000046 0.000300 YES + Displacement 0.001544 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524097 + N ( 3) 2.520150 1.460386 + H ( 4) 1.090028 2.177196 3.456338 + H ( 5) 1.090575 2.162789 2.795924 1.763481 + H ( 6) 1.090590 2.162678 2.796900 1.764959 1.764036 + H ( 7) 2.158708 1.090854 2.074786 2.502938 2.519028 3.064652 + H ( 8) 2.151920 1.090345 2.067999 2.503423 3.059932 2.503342 + H ( 9) 2.689163 2.046337 1.013202 3.696907 2.550220 3.022431 + H ( 10) 2.792915 2.044008 1.012610 3.769698 3.187278 2.663338 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741300 + H ( 9) 2.447443 2.920174 + H ( 10) 2.920200 2.334214 1.628312 + + Final energy is -135.152780808716 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2333142054 -0.2647595694 -0.0120716991 + 2 C -0.0402093049 0.5724520313 -0.0028529647 + 3 N -1.2856858954 -0.1897929972 -0.0251974757 + 4 H 2.1265668099 0.3597729566 0.0027306503 + 5 H 1.2743251321 -0.8885569048 -0.9056874668 + 6 H 1.2652320542 -0.9215032321 0.8580175326 + 7 H -0.0482490756 1.2547174149 -0.8539767224 + 8 H -0.0586323073 1.2029473841 0.8865224606 + 9 H -1.2727745886 -0.8631486854 -0.7821669527 + 10 H -1.3898901766 -0.7137308652 0.8350403784 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090345 +H 1 1.090854 2 105.940385 +N 1 1.460386 2 107.450874 3 115.201412 0 +H 4 1.012610 1 110.171264 2 56.141983 0 +H 4 1.013202 1 110.330826 2 174.047422 0 +C 1 1.524097 2 109.675726 3 -118.893269 0 +H 7 1.090028 1 111.711613 2 58.806105 0 +H 7 1.090575 1 110.522907 2 179.010037 0 +H 7 1.090590 1 110.513183 2 -61.557132 0 +$end + +PES scan, value: -170.0000 energy: -135.1527808087 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524097 + N ( 3) 2.520150 1.460386 + H ( 4) 1.090028 2.177196 3.456338 + H ( 5) 1.090575 2.162789 2.795924 1.763481 + H ( 6) 1.090590 2.162678 2.796900 1.764959 1.764036 + H ( 7) 2.158708 1.090854 2.074786 2.502938 2.519028 3.064652 + H ( 8) 2.151920 1.090345 2.067999 2.503423 3.059932 2.503342 + H ( 9) 2.689163 2.046337 1.013202 3.696907 2.550220 3.022431 + H ( 10) 2.792915 2.044008 1.012610 3.769698 3.187278 2.663338 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741300 + H ( 9) 2.447443 2.920174 + H ( 10) 2.920200 2.334214 1.628312 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0856294163 3.49E-02 + 2 -134.9355115804 1.34E-02 + 3 -135.1004550457 4.00E-03 + 4 -135.1228228840 2.88E-03 + 5 -135.1524613513 2.89E-04 + 6 -135.1527653385 5.91E-05 + 7 -135.1527804243 8.54E-06 + 8 -135.1527807661 3.05E-06 + 9 -135.1527808020 8.94E-07 + 10 -135.1527808059 1.14E-07 + 11 -135.1527808061 3.10E-08 + 12 -135.1527808061 7.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 24.37 s + SCF energy in the final basis set = -135.1527808061 + Total energy in the final basis set = -135.1527808061 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.823 -0.694 -0.570 -0.506 + -0.481 -0.471 -0.422 -0.399 -0.303 + -- Virtual -- + 0.066 0.106 0.110 0.121 0.151 0.160 0.178 0.215 + 0.259 0.291 0.303 0.358 0.362 0.368 0.423 0.448 + 0.469 0.483 0.502 0.513 0.528 0.535 0.552 0.586 + 0.596 0.624 0.639 0.674 0.756 0.794 0.812 0.854 + 0.866 0.953 0.970 1.008 1.025 1.055 1.096 1.105 + 1.124 1.179 1.183 1.203 1.204 1.218 1.251 1.305 + 1.321 1.337 1.342 1.364 1.412 1.435 1.460 1.495 + 1.567 1.569 1.607 1.622 1.691 1.751 1.866 1.874 + 2.250 2.286 2.297 2.334 2.420 2.441 2.488 2.550 + 2.606 2.665 2.672 2.677 2.791 2.811 2.834 2.848 + 2.891 2.915 2.939 2.989 2.995 3.006 3.077 3.092 + 3.105 3.113 3.152 3.215 3.223 3.237 3.272 3.307 + 3.318 3.331 3.362 3.401 3.436 3.445 3.474 3.498 + 3.506 3.531 3.552 3.627 3.642 3.662 3.689 3.737 + 3.769 3.780 3.819 3.825 3.853 3.888 3.904 3.928 + 3.933 3.959 3.998 4.025 4.045 4.081 4.122 4.134 + 4.150 4.192 4.199 4.255 4.272 4.312 4.325 4.350 + 4.371 4.459 4.482 4.695 4.710 4.755 4.767 4.818 + 4.828 4.870 4.886 4.929 4.974 5.032 5.099 5.134 + 5.191 5.258 5.267 5.310 5.320 5.360 5.387 5.452 + 5.523 5.552 5.675 5.751 5.774 5.805 5.814 5.893 + 6.033 6.073 6.152 6.712 12.131 12.844 13.427 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.823 -0.694 -0.570 -0.506 + -0.481 -0.471 -0.422 -0.399 -0.303 + -- Virtual -- + 0.066 0.106 0.110 0.121 0.151 0.160 0.178 0.215 + 0.259 0.291 0.303 0.358 0.362 0.368 0.423 0.448 + 0.469 0.483 0.502 0.513 0.528 0.535 0.552 0.586 + 0.596 0.624 0.639 0.674 0.756 0.794 0.812 0.854 + 0.866 0.953 0.970 1.008 1.025 1.055 1.096 1.105 + 1.124 1.179 1.183 1.203 1.204 1.218 1.251 1.305 + 1.321 1.337 1.342 1.364 1.412 1.435 1.460 1.495 + 1.567 1.569 1.607 1.622 1.691 1.751 1.866 1.874 + 2.250 2.286 2.297 2.334 2.420 2.441 2.488 2.550 + 2.606 2.665 2.672 2.677 2.791 2.811 2.834 2.848 + 2.891 2.915 2.939 2.989 2.995 3.006 3.077 3.092 + 3.105 3.113 3.152 3.215 3.223 3.237 3.272 3.307 + 3.318 3.331 3.362 3.401 3.436 3.445 3.474 3.498 + 3.506 3.531 3.552 3.627 3.642 3.662 3.689 3.737 + 3.769 3.780 3.819 3.825 3.853 3.888 3.904 3.928 + 3.933 3.959 3.998 4.025 4.045 4.081 4.122 4.134 + 4.150 4.192 4.199 4.255 4.272 4.312 4.325 4.350 + 4.371 4.459 4.482 4.695 4.710 4.755 4.767 4.818 + 4.828 4.870 4.886 4.929 4.974 5.032 5.099 5.134 + 5.191 5.258 5.267 5.310 5.320 5.360 5.387 5.452 + 5.523 5.552 5.675 5.751 5.774 5.805 5.814 5.893 + 6.033 6.073 6.152 6.712 12.131 12.844 13.427 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.313769 0.000000 + 2 C -0.125745 0.000000 + 3 N -0.418434 0.000000 + 4 H 0.097218 0.000000 + 5 H 0.097266 0.000000 + 6 H 0.098929 0.000000 + 7 H 0.112843 0.000000 + 8 H 0.111494 0.000000 + 9 H 0.168542 0.000000 + 10 H 0.171655 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9573 Y -0.8012 Z 0.1694 + Tot 1.2598 + Quadrupole Moments (Debye-Ang) + XX -24.2530 XY 2.1816 YY -20.1397 + XZ -0.4419 YZ 0.1494 ZZ -19.2574 + Octopole Moments (Debye-Ang^2) + XXX 4.0312 XXY -2.7735 XYY -2.2663 + YYY -0.9442 XXZ 1.1419 XYZ -0.0727 + YYZ -0.0406 XZZ -2.9436 YZZ -1.4586 + ZZZ 0.8190 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.3889 XXXY 9.5547 XXYY -38.6153 + XYYY 3.4711 YYYY -63.4569 XXXZ -1.6163 + XXYZ -0.0887 XYYZ 0.2830 YYYZ -0.0272 + XXZZ -34.7403 XYZZ 1.7247 YYZZ -14.5422 + XZZZ -0.3981 YZZZ -0.1411 ZZZZ -38.1874 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000489 0.0005812 0.0007221 -0.0000111 0.0000420 -0.0000354 + 2 -0.0000392 -0.0007804 -0.0011664 0.0000221 0.0000464 -0.0000202 + 3 0.0000461 -0.0007367 -0.0006234 0.0000855 0.0000106 0.0000076 + 7 8 9 10 + 1 -0.0006208 -0.0000309 0.0000370 -0.0007332 + 2 0.0008710 -0.0000160 -0.0000262 0.0011088 + 3 0.0007151 -0.0000254 -0.0000534 0.0005741 + Max gradient component = 1.166E-03 + RMS gradient = 5.013E-04 + Gradient time: CPU 6.11 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2333142054 -0.2647595694 -0.0120716991 + 2 C -0.0402093049 0.5724520313 -0.0028529647 + 3 N -1.2856858954 -0.1897929972 -0.0251974757 + 4 H 2.1265668099 0.3597729566 0.0027306503 + 5 H 1.2743251321 -0.8885569048 -0.9056874668 + 6 H 1.2652320542 -0.9215032321 0.8580175326 + 7 H -0.0482490756 1.2547174149 -0.8539767224 + 8 H -0.0586323073 1.2029473841 0.8865224606 + 9 H -1.2727745886 -0.8631486854 -0.7821669527 + 10 H -1.3898901766 -0.7137308652 0.8350403784 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152780806 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -170.000 -160.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056729 0.070005 0.079149 0.082533 + 0.083553 0.105974 0.137407 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219613 0.299754 0.347141 0.347446 + 0.347463 0.347728 0.348094 0.369160 0.454406 0.455383 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01613411 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01392270 + Step Taken. Stepsize is 0.171940 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171935 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.241710 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2594118868 -0.2704321936 -0.0158278773 + 2 C -0.0241564630 0.5512128923 -0.0151163813 + 3 N -1.2770103106 -0.1989387764 -0.0326241022 + 4 H 2.1448748991 0.3647126466 0.0108789446 + 5 H 1.3168494151 -0.8893189486 -0.9119560485 + 6 H 1.2907051010 -0.9310152806 0.8513776017 + 7 H -0.0922010592 1.2758411841 -0.8276944307 + 8 H -0.0667343152 1.1830693810 0.8725066950 + 9 H -1.2983980077 -0.8780953767 -0.7841739641 + 10 H -1.4493442930 -0.6586379950 0.8529873033 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8293290335 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524024 + N ( 3) 2.537485 1.460369 + H ( 4) 1.090031 2.177190 3.468270 + H ( 5) 1.090580 2.162811 2.824528 1.763476 + H ( 6) 1.090594 2.162562 2.812571 1.764923 1.764020 + H ( 7) 2.208381 1.090871 2.052044 2.556926 2.584655 3.098698 + H ( 8) 2.158812 1.090381 2.047920 2.510642 3.064866 2.512457 + H ( 9) 2.738978 2.063508 1.013182 3.746039 2.618391 3.062888 + H ( 10) 2.871046 2.061190 1.012586 3.830771 3.289387 2.753555 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.702921 + H ( 9) 2.469058 2.917188 + H ( 10) 2.899782 2.303015 1.658687 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17778 function pairs ( 22258 Cartesian) + Smallest overlap matrix eigenvalue = 9.00E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0791778594 3.48E-02 + 2 -134.9346643549 1.34E-02 + 3 -135.0989995197 4.00E-03 + 4 -135.1211985094 2.88E-03 + 5 -135.1509433716 2.86E-04 + 6 -135.1512408516 5.87E-05 + 7 -135.1512557746 8.68E-06 + 8 -135.1512561195 3.18E-06 + 9 -135.1512561591 8.51E-07 + 10 -135.1512561628 1.23E-07 + 11 -135.1512561630 3.58E-08 + 12 -135.1512561630 7.96E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.95 s wall 24.81 s + SCF energy in the final basis set = -135.1512561630 + Total energy in the final basis set = -135.1512561630 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.981 -0.822 -0.695 -0.570 -0.505 + -0.483 -0.469 -0.424 -0.395 -0.300 + -- Virtual -- + 0.066 0.106 0.111 0.120 0.152 0.162 0.176 0.217 + 0.259 0.291 0.302 0.356 0.364 0.370 0.431 0.451 + 0.472 0.485 0.503 0.510 0.529 0.534 0.553 0.586 + 0.596 0.627 0.644 0.668 0.750 0.795 0.817 0.851 + 0.872 0.954 0.971 1.016 1.018 1.049 1.096 1.106 + 1.113 1.169 1.181 1.204 1.206 1.219 1.259 1.302 + 1.325 1.337 1.361 1.370 1.412 1.440 1.452 1.498 + 1.568 1.573 1.605 1.625 1.704 1.739 1.850 1.873 + 2.255 2.280 2.292 2.333 2.413 2.439 2.503 2.547 + 2.601 2.656 2.672 2.682 2.784 2.820 2.830 2.846 + 2.886 2.913 2.935 2.983 2.997 3.030 3.074 3.092 + 3.099 3.114 3.161 3.200 3.224 3.243 3.274 3.305 + 3.305 3.326 3.358 3.399 3.434 3.441 3.475 3.506 + 3.510 3.533 3.546 3.607 3.657 3.678 3.686 3.730 + 3.756 3.759 3.819 3.826 3.867 3.887 3.913 3.932 + 3.943 3.961 4.000 4.028 4.055 4.074 4.125 4.146 + 4.149 4.186 4.190 4.257 4.279 4.300 4.324 4.354 + 4.381 4.433 4.468 4.693 4.705 4.751 4.771 4.792 + 4.833 4.859 4.893 4.932 4.992 5.025 5.096 5.145 + 5.172 5.232 5.267 5.306 5.325 5.362 5.387 5.436 + 5.502 5.545 5.692 5.758 5.780 5.803 5.813 5.898 + 6.018 6.110 6.176 6.683 12.048 12.883 13.407 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.981 -0.822 -0.695 -0.570 -0.505 + -0.483 -0.469 -0.424 -0.395 -0.300 + -- Virtual -- + 0.066 0.106 0.111 0.120 0.152 0.162 0.176 0.217 + 0.259 0.291 0.302 0.356 0.364 0.370 0.431 0.451 + 0.472 0.485 0.503 0.510 0.529 0.534 0.553 0.586 + 0.596 0.627 0.644 0.668 0.750 0.795 0.817 0.851 + 0.872 0.954 0.971 1.016 1.018 1.049 1.096 1.106 + 1.113 1.169 1.181 1.204 1.206 1.219 1.259 1.302 + 1.325 1.337 1.361 1.370 1.412 1.440 1.452 1.498 + 1.568 1.573 1.605 1.625 1.704 1.739 1.850 1.873 + 2.255 2.280 2.292 2.333 2.413 2.439 2.503 2.547 + 2.601 2.656 2.672 2.682 2.784 2.820 2.830 2.846 + 2.886 2.913 2.935 2.983 2.997 3.030 3.074 3.092 + 3.099 3.114 3.161 3.200 3.224 3.243 3.274 3.305 + 3.305 3.326 3.358 3.399 3.434 3.441 3.475 3.506 + 3.510 3.533 3.546 3.607 3.657 3.678 3.686 3.730 + 3.756 3.759 3.819 3.826 3.867 3.887 3.913 3.932 + 3.943 3.961 4.000 4.028 4.055 4.074 4.125 4.146 + 4.149 4.186 4.190 4.257 4.279 4.300 4.324 4.354 + 4.381 4.433 4.468 4.693 4.705 4.751 4.771 4.792 + 4.833 4.859 4.893 4.932 4.992 5.025 5.096 5.145 + 5.172 5.232 5.267 5.306 5.325 5.362 5.387 5.436 + 5.502 5.545 5.692 5.758 5.780 5.803 5.813 5.898 + 6.018 6.110 6.176 6.683 12.048 12.883 13.407 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.309118 0.000000 + 2 C -0.128084 0.000000 + 3 N -0.435324 0.000000 + 4 H 0.097666 0.000000 + 5 H 0.097329 0.000000 + 6 H 0.099836 0.000000 + 7 H 0.115781 0.000000 + 8 H 0.109649 0.000000 + 9 H 0.173956 0.000000 + 10 H 0.178310 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8203 Y -0.7619 Z 0.2250 + Tot 1.1419 + Quadrupole Moments (Debye-Ang) + XX -23.7667 XY 2.1021 YY -20.1948 + XZ -0.5389 YZ 0.2239 ZZ -19.2785 + Octopole Moments (Debye-Ang^2) + XXX 2.3580 XXY -2.7822 XYY -2.4858 + YYY -0.2145 XXZ 1.6042 XYZ -0.1290 + YYZ -0.0919 XZZ -3.4030 YZZ -1.4365 + ZZZ 1.2378 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.3160 XXXY 10.1589 XXYY -38.9862 + XYYY 3.3117 YYYY -62.6917 XXXZ -2.2326 + XXYZ -0.0004 XYYZ 0.5364 YYYZ -0.0059 + XXZZ -34.7925 XYZZ 1.7427 YYZZ -14.5486 + XZZZ -0.5663 YZZZ -0.0576 ZZZZ -38.1021 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0016991 0.0095850 0.0007796 0.0001796 -0.0000436 0.0006368 + 2 -0.0014547 -0.0061219 -0.0012067 -0.0001067 0.0002071 -0.0005070 + 3 0.0032777 -0.0059686 -0.0001881 0.0002305 -0.0000739 0.0001053 + 7 8 9 10 + 1 -0.0076140 -0.0026940 -0.0005036 -0.0020249 + 2 0.0039500 0.0015051 0.0007671 0.0029677 + 3 0.0050919 -0.0027876 -0.0033881 0.0037007 + Max gradient component = 9.585E-03 + RMS gradient = 3.363E-03 + Gradient time: CPU 5.98 s wall 6.54 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2594118868 -0.2704321936 -0.0158278773 + 2 C -0.0241564630 0.5512128923 -0.0151163813 + 3 N -1.2770103106 -0.1989387764 -0.0326241022 + 4 H 2.1448748991 0.3647126466 0.0108789446 + 5 H 1.3168494151 -0.8893189486 -0.9119560485 + 6 H 1.2907051010 -0.9310152806 0.8513776017 + 7 H -0.0922010592 1.2758411841 -0.8276944307 + 8 H -0.0667343152 1.1830693810 0.8725066950 + 9 H -1.2983980077 -0.8780953767 -0.7841739641 + 10 H -1.4493442930 -0.6586379950 0.8529873033 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151256163 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -160.149 -160.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.965822 0.045002 0.060801 0.070087 0.080112 0.082563 + 0.083555 0.124846 0.145790 0.159999 0.164245 0.225789 + 0.305103 0.347225 0.347463 0.347469 0.348093 0.348950 + 0.369175 0.454771 0.459699 1.039790 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002577 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00072409 + Step Taken. Stepsize is 0.072875 + + Maximum Tolerance Cnvgd? + Gradient 0.005092 0.000300 NO + Displacement 0.028135 0.001200 NO + Energy change 0.001525 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.086736 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2511084398 -0.2667573725 -0.0199586856 + 2 C -0.0276667882 0.5553343739 -0.0128117760 + 3 N -1.2737822410 -0.2055129289 -0.0342836329 + 4 H 2.1373676728 0.3670170187 0.0097416660 + 5 H 1.3078207758 -0.8825272616 -0.9182956802 + 6 H 1.2778184123 -0.9296461037 0.8451313532 + 7 H -0.0677954590 1.2784534662 -0.8295588556 + 8 H -0.0616528103 1.1821854407 0.8803747498 + 9 H -1.2827255104 -0.8965137425 -0.7730869659 + 10 H -1.4564956387 -0.6536353575 0.8531055676 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9459117004 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520247 + N ( 3) 2.525674 1.460190 + H ( 4) 1.089958 2.173326 3.459143 + H ( 5) 1.090595 2.161221 2.811494 1.763735 + H ( 6) 1.090191 2.155348 2.794352 1.765796 1.764312 + H ( 7) 2.186924 1.091599 2.070996 2.529404 2.563207 3.080741 + H ( 8) 2.152528 1.091732 2.057077 2.501638 3.061652 2.501051 + H ( 9) 2.717372 2.064232 1.011629 3.729124 2.594651 3.029210 + H ( 10) 2.871069 2.062274 1.010771 3.829993 3.291155 2.748221 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.712652 + H ( 9) 2.491932 2.923345 + H ( 10) 2.914243 2.305768 1.653387 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17778 function pairs ( 22258 Cartesian) + Smallest overlap matrix eigenvalue = 8.88E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0853660607 3.49E-02 + 2 -134.9356772364 1.34E-02 + 3 -135.0995734806 4.00E-03 + 4 -135.1216888748 2.88E-03 + 5 -135.1514496423 2.82E-04 + 6 -135.1517376884 5.91E-05 + 7 -135.1517528002 8.66E-06 + 8 -135.1517531461 3.09E-06 + 9 -135.1517531833 8.62E-07 + 10 -135.1517531871 1.27E-07 + 11 -135.1517531873 3.68E-08 + 12 -135.1517531873 7.99E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 24.96 s + SCF energy in the final basis set = -135.1517531873 + Total energy in the final basis set = -135.1517531873 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.981 -0.823 -0.694 -0.570 -0.507 + -0.483 -0.468 -0.423 -0.396 -0.299 + -- Virtual -- + 0.066 0.105 0.110 0.121 0.152 0.161 0.176 0.218 + 0.259 0.291 0.303 0.356 0.364 0.369 0.431 0.451 + 0.471 0.484 0.504 0.511 0.530 0.535 0.554 0.585 + 0.596 0.627 0.643 0.669 0.749 0.797 0.818 0.852 + 0.871 0.955 0.972 1.014 1.021 1.051 1.097 1.107 + 1.117 1.171 1.183 1.202 1.204 1.221 1.254 1.299 + 1.324 1.337 1.357 1.372 1.408 1.441 1.455 1.498 + 1.565 1.572 1.605 1.626 1.700 1.743 1.858 1.872 + 2.252 2.285 2.296 2.334 2.417 2.442 2.504 2.546 + 2.602 2.656 2.672 2.680 2.786 2.820 2.831 2.848 + 2.885 2.915 2.936 2.986 2.999 3.036 3.078 3.092 + 3.101 3.113 3.161 3.194 3.224 3.243 3.271 3.301 + 3.308 3.330 3.361 3.397 3.434 3.442 3.477 3.508 + 3.510 3.534 3.546 3.610 3.654 3.684 3.688 3.736 + 3.761 3.769 3.819 3.826 3.868 3.888 3.914 3.935 + 3.940 3.959 4.002 4.028 4.050 4.076 4.122 4.149 + 4.157 4.188 4.194 4.257 4.276 4.303 4.324 4.359 + 4.376 4.435 4.470 4.698 4.699 4.751 4.769 4.802 + 4.832 4.863 4.894 4.923 4.988 5.021 5.095 5.147 + 5.177 5.247 5.270 5.310 5.326 5.368 5.394 5.444 + 5.511 5.543 5.695 5.755 5.778 5.806 5.815 5.904 + 6.016 6.109 6.168 6.689 12.063 12.905 13.441 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.981 -0.823 -0.694 -0.570 -0.507 + -0.483 -0.468 -0.423 -0.396 -0.299 + -- Virtual -- + 0.066 0.105 0.110 0.121 0.152 0.161 0.176 0.218 + 0.259 0.291 0.303 0.356 0.364 0.369 0.431 0.451 + 0.471 0.484 0.504 0.511 0.530 0.535 0.554 0.585 + 0.596 0.627 0.643 0.669 0.749 0.797 0.818 0.852 + 0.871 0.955 0.972 1.014 1.021 1.051 1.097 1.107 + 1.117 1.171 1.183 1.202 1.204 1.221 1.254 1.299 + 1.324 1.337 1.357 1.372 1.408 1.441 1.455 1.498 + 1.565 1.572 1.605 1.626 1.700 1.743 1.858 1.872 + 2.252 2.285 2.296 2.334 2.417 2.442 2.504 2.546 + 2.602 2.656 2.672 2.680 2.786 2.820 2.831 2.848 + 2.885 2.915 2.936 2.986 2.999 3.036 3.078 3.092 + 3.101 3.113 3.161 3.194 3.224 3.243 3.271 3.301 + 3.308 3.330 3.361 3.397 3.434 3.442 3.477 3.508 + 3.510 3.534 3.546 3.610 3.654 3.684 3.688 3.736 + 3.761 3.769 3.819 3.826 3.868 3.888 3.914 3.935 + 3.940 3.959 4.002 4.028 4.050 4.076 4.122 4.149 + 4.157 4.188 4.194 4.257 4.276 4.303 4.324 4.359 + 4.376 4.435 4.470 4.698 4.699 4.751 4.769 4.802 + 4.832 4.863 4.894 4.923 4.988 5.021 5.095 5.147 + 5.177 5.247 5.270 5.310 5.326 5.368 5.394 5.444 + 5.511 5.543 5.695 5.755 5.778 5.806 5.815 5.904 + 6.016 6.109 6.168 6.689 12.063 12.905 13.441 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.309387 0.000000 + 2 C -0.124315 0.000000 + 3 N -0.434078 0.000000 + 4 H 0.096775 0.000000 + 5 H 0.097184 0.000000 + 6 H 0.099279 0.000000 + 7 H 0.113534 0.000000 + 8 H 0.108720 0.000000 + 9 H 0.173590 0.000000 + 10 H 0.178697 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8193 Y -0.7554 Z 0.2498 + Tot 1.1420 + Quadrupole Moments (Debye-Ang) + XX -23.8027 XY 2.1375 YY -20.1677 + XZ -0.6391 YZ 0.2536 ZZ -19.2833 + Octopole Moments (Debye-Ang^2) + XXX 2.3634 XXY -2.7357 XYY -2.4682 + YYY -0.3105 XXZ 1.7704 XYZ -0.1366 + YYZ -0.1048 XZZ -3.3116 YZZ -1.4034 + ZZZ 1.3287 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.9961 XXXY 9.6964 XXYY -38.7542 + XYYY 3.1226 YYYY -62.9064 XXXZ -2.3933 + XXYZ -0.0296 XYYZ 0.5785 YYYZ -0.0097 + XXZZ -34.6325 XYZZ 1.6597 YYZZ -14.5744 + XZZZ -0.5086 YZZZ -0.1156 ZZZZ -38.1167 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002217 0.0073892 0.0013982 -0.0000949 0.0000731 -0.0001026 + 2 -0.0001658 -0.0052608 -0.0044963 0.0000364 0.0001365 -0.0000157 + 3 0.0018215 -0.0053043 0.0007777 0.0002102 -0.0000564 0.0000064 + 7 8 9 10 + 1 -0.0040134 -0.0013846 -0.0007835 -0.0022599 + 2 0.0038495 0.0017785 0.0011897 0.0029479 + 3 0.0039052 -0.0014152 -0.0019925 0.0020473 + Max gradient component = 7.389E-03 + RMS gradient = 2.670E-03 + Gradient time: CPU 6.05 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2511084398 -0.2667573725 -0.0199586856 + 2 C -0.0276667882 0.5553343739 -0.0128117760 + 3 N -1.2737822410 -0.2055129289 -0.0342836329 + 4 H 2.1373676728 0.3670170187 0.0097416660 + 5 H 1.3078207758 -0.8825272616 -0.9182956802 + 6 H 1.2778184123 -0.9296461037 0.8451313532 + 7 H -0.0677954590 1.2784534662 -0.8295588556 + 8 H -0.0616528103 1.1821854407 0.8803747498 + 9 H -1.2827255104 -0.8965137425 -0.7730869659 + 10 H -1.4564956387 -0.6536353575 0.8531055676 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151753187 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -160.000 -160.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.956266 0.035953 0.045137 0.069890 0.077393 0.082632 + 0.083555 0.107679 0.137581 0.159943 0.160000 0.166569 + 0.227716 0.320373 0.347104 0.347462 0.347476 0.348071 + 0.350439 0.382740 0.454826 0.458593 1.053634 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000003 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00056156 + Step Taken. Stepsize is 0.119122 + + Maximum Tolerance Cnvgd? + Gradient 0.002225 0.000300 NO + Displacement 0.059992 0.001200 NO + Energy change -0.000497 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.119268 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2423941408 -0.2634160564 -0.0240956652 + 2 C -0.0365174734 0.5608821966 -0.0068952732 + 3 N -1.2733356786 -0.2063751861 -0.0411016909 + 4 H 2.1302524223 0.3684253241 0.0068003201 + 5 H 1.2953106240 -0.8727169207 -0.9270121801 + 6 H 1.2724475790 -0.9335309646 0.8353818556 + 7 H -0.0436413255 1.2753684343 -0.8328881770 + 8 H -0.0620542025 1.1764012068 0.8945579972 + 9 H -1.2523308261 -0.9210292301 -0.7551975981 + 10 H -1.4685284069 -0.6356112711 0.8508081522 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0694364597 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521637 + N ( 3) 2.516434 1.455875 + H ( 4) 1.090170 2.175343 3.452116 + H ( 5) 1.090553 2.162311 2.797641 1.763397 + H ( 6) 1.090256 2.157798 2.788905 1.765635 1.763591 + H ( 7) 2.162381 1.092156 2.081979 2.500687 2.532967 3.065037 + H ( 8) 2.149089 1.091849 2.062700 2.499429 3.059321 2.497241 + H ( 9) 2.681533 2.057722 1.010497 3.699352 2.553886 2.984059 + H ( 10) 2.872819 2.053754 1.008884 3.830361 3.294794 2.757162 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.730377 + H ( 9) 2.508212 2.921929 + H ( 10) 2.918387 2.294226 1.645436 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.67E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0926722071 3.50E-02 + 2 -134.9363881926 1.34E-02 + 3 -135.1000473838 3.99E-03 + 4 -135.1221284791 2.88E-03 + 5 -135.1518022801 2.78E-04 + 6 -135.1520818905 5.93E-05 + 7 -135.1520970549 8.60E-06 + 8 -135.1520973998 2.95E-06 + 9 -135.1520974336 8.80E-07 + 10 -135.1520974375 1.34E-07 + 11 -135.1520974377 3.81E-08 + 12 -135.1520974377 8.03E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 26.21 s + SCF energy in the final basis set = -135.1520974377 + Total energy in the final basis set = -135.1520974377 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.522 -0.983 -0.823 -0.694 -0.571 -0.508 + -0.485 -0.467 -0.423 -0.397 -0.299 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.152 0.161 0.176 0.218 + 0.260 0.291 0.305 0.357 0.363 0.369 0.430 0.452 + 0.470 0.483 0.503 0.512 0.529 0.535 0.554 0.586 + 0.596 0.625 0.642 0.669 0.749 0.801 0.817 0.853 + 0.872 0.957 0.971 1.011 1.024 1.052 1.097 1.110 + 1.122 1.171 1.185 1.198 1.205 1.222 1.252 1.296 + 1.323 1.336 1.351 1.374 1.403 1.442 1.460 1.500 + 1.562 1.570 1.605 1.626 1.696 1.747 1.864 1.872 + 2.249 2.289 2.297 2.338 2.421 2.443 2.502 2.547 + 2.599 2.654 2.667 2.681 2.790 2.816 2.831 2.851 + 2.885 2.917 2.937 2.990 2.998 3.037 3.080 3.093 + 3.103 3.111 3.157 3.190 3.222 3.241 3.269 3.298 + 3.311 3.337 3.367 3.396 3.432 3.446 3.478 3.507 + 3.509 3.534 3.543 3.614 3.650 3.684 3.695 3.739 + 3.763 3.781 3.820 3.826 3.868 3.886 3.918 3.931 + 3.939 3.961 4.005 4.027 4.043 4.080 4.116 4.147 + 4.160 4.194 4.197 4.254 4.270 4.307 4.324 4.360 + 4.374 4.438 4.476 4.694 4.710 4.750 4.768 4.816 + 4.828 4.865 4.895 4.918 4.986 5.024 5.098 5.145 + 5.187 5.258 5.272 5.313 5.324 5.369 5.398 5.452 + 5.515 5.541 5.700 5.758 5.773 5.807 5.817 5.908 + 6.019 6.104 6.169 6.700 12.080 12.938 13.454 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.522 -0.983 -0.823 -0.694 -0.571 -0.508 + -0.485 -0.467 -0.423 -0.397 -0.299 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.152 0.161 0.176 0.218 + 0.260 0.291 0.305 0.357 0.363 0.369 0.430 0.452 + 0.470 0.483 0.503 0.512 0.529 0.535 0.554 0.586 + 0.596 0.625 0.642 0.669 0.749 0.801 0.817 0.853 + 0.872 0.957 0.971 1.011 1.024 1.052 1.097 1.110 + 1.122 1.171 1.185 1.198 1.205 1.222 1.252 1.296 + 1.323 1.336 1.351 1.374 1.403 1.442 1.460 1.500 + 1.562 1.570 1.605 1.626 1.696 1.747 1.864 1.872 + 2.249 2.289 2.297 2.338 2.421 2.443 2.502 2.547 + 2.599 2.654 2.667 2.681 2.790 2.816 2.831 2.851 + 2.885 2.917 2.937 2.990 2.998 3.037 3.080 3.093 + 3.103 3.111 3.157 3.190 3.222 3.241 3.269 3.298 + 3.311 3.337 3.367 3.396 3.432 3.446 3.478 3.507 + 3.509 3.534 3.543 3.614 3.650 3.684 3.695 3.739 + 3.763 3.781 3.820 3.826 3.868 3.886 3.918 3.931 + 3.939 3.961 4.005 4.027 4.043 4.080 4.116 4.147 + 4.160 4.194 4.197 4.254 4.270 4.307 4.324 4.360 + 4.374 4.438 4.476 4.694 4.710 4.750 4.768 4.816 + 4.828 4.865 4.895 4.918 4.986 5.024 5.098 5.145 + 5.187 5.258 5.272 5.313 5.324 5.369 5.398 5.452 + 5.515 5.541 5.700 5.758 5.773 5.807 5.817 5.908 + 6.019 6.104 6.169 6.700 12.080 12.938 13.454 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.311995 0.000000 + 2 C -0.120567 0.000000 + 3 N -0.428335 0.000000 + 4 H 0.096369 0.000000 + 5 H 0.097029 0.000000 + 6 H 0.099075 0.000000 + 7 H 0.110622 0.000000 + 8 H 0.107955 0.000000 + 9 H 0.172075 0.000000 + 10 H 0.177773 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8285 Y -0.7609 Z 0.3002 + Tot 1.1642 + Quadrupole Moments (Debye-Ang) + XX -23.8713 XY 2.1447 YY -20.1618 + XZ -0.8016 YZ 0.3065 ZZ -19.3063 + Octopole Moments (Debye-Ang^2) + XXX 2.5913 XXY -2.6633 XYY -2.3989 + YYY -0.5907 XXZ 2.0932 XYZ -0.1651 + YYZ -0.1101 XZZ -3.1370 YZZ -1.3514 + ZZZ 1.4734 + Hexadecapole Moments (Debye-Ang^3) + XXXX -192.9867 XXXY 9.3509 XXYY -38.5966 + XYYY 3.1679 YYYY -63.0801 XXXZ -2.8477 + XXYZ -0.1044 XYYZ 0.6268 YYYZ -0.0265 + XXZZ -34.5969 XYZZ 1.5950 YYZZ -14.6089 + XZZZ -0.5692 YZZZ -0.2198 ZZZZ -38.1643 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007861 0.0006709 0.0034510 0.0000280 0.0002040 -0.0003013 + 2 0.0006192 -0.0037738 -0.0053684 0.0000334 0.0000283 0.0001519 + 3 -0.0000253 -0.0029373 0.0013342 0.0002409 0.0000813 -0.0000892 + 7 8 9 10 + 1 -0.0006458 -0.0001694 -0.0007791 -0.0016722 + 2 0.0024507 0.0009662 0.0016096 0.0032828 + 3 0.0018924 0.0000760 -0.0007268 0.0001539 + Max gradient component = 5.368E-03 + RMS gradient = 1.783E-03 + Gradient time: CPU 6.03 s wall 6.60 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2423941408 -0.2634160564 -0.0240956652 + 2 C -0.0365174734 0.5608821966 -0.0068952732 + 3 N -1.2733356786 -0.2063751861 -0.0411016909 + 4 H 2.1302524223 0.3684253241 0.0068003201 + 5 H 1.2953106240 -0.8727169207 -0.9270121801 + 6 H 1.2724475790 -0.9335309646 0.8353818556 + 7 H -0.0436413255 1.2753684343 -0.8328881770 + 8 H -0.0620542025 1.1764012068 0.8945579972 + 9 H -1.2523308261 -0.9210292301 -0.7551975981 + 10 H -1.4685284069 -0.6356112711 0.8508081522 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152097438 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -160.000 -160.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.944716 0.022321 0.045103 0.070270 0.078847 0.082659 + 0.083564 0.117731 0.141354 0.159921 0.160000 0.160754 + 0.168919 0.228936 0.324193 0.347164 0.347469 0.347476 + 0.348128 0.355830 0.384966 0.455021 0.468663 1.073809 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000038 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00012707 + Step Taken. Stepsize is 0.069476 + + Maximum Tolerance Cnvgd? + Gradient 0.001741 0.000300 NO + Displacement 0.044553 0.001200 NO + Energy change -0.000344 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.064630 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2394733039 -0.2630368434 -0.0249877486 + 2 C -0.0395683730 0.5650572694 -0.0036224894 + 3 N -1.2755868818 -0.2037114709 -0.0467169037 + 4 H 2.1283935379 0.3672995221 0.0044273821 + 5 H 1.2873281020 -0.8681835392 -0.9310915214 + 6 H 1.2731291585 -0.9376357711 0.8312078836 + 7 H -0.0376027360 1.2750029973 -0.8333480231 + 8 H -0.0627874408 1.1744570754 0.9009439072 + 9 H -1.2323387592 -0.9343310429 -0.7442385082 + 10 H -1.4764430584 -0.6265206638 0.8477837620 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0609475240 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523858 + N ( 3) 2.515854 1.456229 + H ( 4) 1.090123 2.176978 3.451920 + H ( 5) 1.090650 2.162182 2.791447 1.763237 + H ( 6) 1.090545 2.162915 2.793806 1.765757 1.763725 + H ( 7) 2.156371 1.092003 2.082784 2.493458 2.521556 3.063419 + H ( 8) 2.149330 1.090939 2.065985 2.501304 3.058030 2.500094 + H ( 9) 2.660416 2.054113 1.011045 3.680933 2.527451 2.959630 + H ( 10) 2.875770 2.051672 1.009575 3.833246 3.295638 2.767167 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737387 + H ( 9) 2.513263 2.919154 + H ( 10) 2.917577 2.290146 1.639777 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.57E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0906770010 3.49E-02 + 2 -134.9361426530 1.34E-02 + 3 -135.1001286853 3.99E-03 + 4 -135.1222386449 2.88E-03 + 5 -135.1518910388 2.80E-04 + 6 -135.1521756624 5.92E-05 + 7 -135.1521907917 8.60E-06 + 8 -135.1521911386 2.93E-06 + 9 -135.1521911719 8.89E-07 + 10 -135.1521911757 1.37E-07 + 11 -135.1521911760 3.88E-08 + 12 -135.1521911760 8.04E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 25.45 s + SCF energy in the final basis set = -135.1521911760 + Total energy in the final basis set = -135.1521911760 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.984 -0.823 -0.694 -0.571 -0.508 + -0.485 -0.466 -0.423 -0.398 -0.300 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.152 0.161 0.176 0.218 + 0.259 0.291 0.305 0.357 0.363 0.369 0.429 0.452 + 0.470 0.483 0.503 0.511 0.529 0.535 0.554 0.586 + 0.596 0.624 0.641 0.667 0.749 0.803 0.814 0.853 + 0.872 0.959 0.970 1.010 1.025 1.052 1.098 1.110 + 1.124 1.170 1.185 1.196 1.205 1.220 1.252 1.295 + 1.323 1.335 1.349 1.374 1.401 1.443 1.461 1.501 + 1.560 1.568 1.605 1.627 1.694 1.748 1.864 1.872 + 2.247 2.290 2.298 2.341 2.421 2.442 2.498 2.547 + 2.597 2.653 2.664 2.681 2.791 2.812 2.832 2.851 + 2.885 2.917 2.938 2.992 2.997 3.035 3.080 3.093 + 3.103 3.112 3.154 3.189 3.221 3.238 3.269 3.297 + 3.311 3.340 3.370 3.397 3.431 3.446 3.475 3.505 + 3.509 3.532 3.539 3.615 3.645 3.682 3.697 3.739 + 3.763 3.782 3.820 3.825 3.866 3.884 3.919 3.927 + 3.941 3.962 4.004 4.027 4.040 4.082 4.113 4.142 + 4.157 4.195 4.196 4.251 4.268 4.309 4.320 4.357 + 4.374 4.440 4.479 4.693 4.715 4.747 4.768 4.817 + 4.829 4.863 4.895 4.921 4.985 5.027 5.098 5.143 + 5.191 5.259 5.272 5.312 5.322 5.367 5.395 5.452 + 5.514 5.542 5.695 5.757 5.768 5.805 5.816 5.904 + 6.020 6.093 6.164 6.706 12.079 12.917 13.443 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.984 -0.823 -0.694 -0.571 -0.508 + -0.485 -0.466 -0.423 -0.398 -0.300 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.152 0.161 0.176 0.218 + 0.259 0.291 0.305 0.357 0.363 0.369 0.429 0.452 + 0.470 0.483 0.503 0.511 0.529 0.535 0.554 0.586 + 0.596 0.624 0.641 0.667 0.749 0.803 0.814 0.853 + 0.872 0.959 0.970 1.010 1.025 1.052 1.098 1.110 + 1.124 1.170 1.185 1.196 1.205 1.220 1.252 1.295 + 1.323 1.335 1.349 1.374 1.401 1.443 1.461 1.501 + 1.560 1.568 1.605 1.627 1.694 1.748 1.864 1.872 + 2.247 2.290 2.298 2.341 2.421 2.442 2.498 2.547 + 2.597 2.653 2.664 2.681 2.791 2.812 2.832 2.851 + 2.885 2.917 2.938 2.992 2.997 3.035 3.080 3.093 + 3.103 3.112 3.154 3.189 3.221 3.238 3.269 3.297 + 3.311 3.340 3.370 3.397 3.431 3.446 3.475 3.505 + 3.509 3.532 3.539 3.615 3.645 3.682 3.697 3.739 + 3.763 3.782 3.820 3.825 3.866 3.884 3.919 3.927 + 3.941 3.962 4.004 4.027 4.040 4.082 4.113 4.142 + 4.157 4.195 4.196 4.251 4.268 4.309 4.320 4.357 + 4.374 4.440 4.479 4.693 4.715 4.747 4.768 4.817 + 4.829 4.863 4.895 4.921 4.985 5.027 5.098 5.143 + 5.191 5.259 5.272 5.312 5.322 5.367 5.395 5.452 + 5.514 5.542 5.695 5.757 5.768 5.805 5.816 5.904 + 6.020 6.093 6.164 6.706 12.079 12.917 13.443 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.313820 0.000000 + 2 C -0.119647 0.000000 + 3 N -0.424734 0.000000 + 4 H 0.096633 0.000000 + 5 H 0.096915 0.000000 + 6 H 0.099586 0.000000 + 7 H 0.109908 0.000000 + 8 H 0.108015 0.000000 + 9 H 0.170604 0.000000 + 10 H 0.176539 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8536 Y -0.7664 Z 0.3335 + Tot 1.1947 + Quadrupole Moments (Debye-Ang) + XX -23.9294 XY 2.1309 YY -20.1440 + XZ -0.8926 YZ 0.3247 ZZ -19.3400 + Octopole Moments (Debye-Ang^2) + XXX 2.8321 XXY -2.6282 XYY -2.3590 + YYY -0.7682 XXZ 2.3059 XYZ -0.1739 + YYZ -0.1021 XZZ -3.0102 YZZ -1.3283 + ZZZ 1.5615 + Hexadecapole Moments (Debye-Ang^3) + XXXX -192.9421 XXXY 9.2662 XXYY -38.6068 + XYYY 3.2660 YYYY -63.1867 XXXZ -3.2121 + XXYZ -0.1757 XYYZ 0.6340 YYYZ -0.0520 + XXZZ -34.6854 XYZZ 1.5618 YYZZ -14.6356 + XZZZ -0.6760 YZZZ -0.2819 ZZZZ -38.1995 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001872 -0.0013573 0.0035682 0.0000245 0.0000887 -0.0001123 + 2 0.0004270 -0.0019265 -0.0042245 0.0000202 0.0000093 -0.0000403 + 3 -0.0003095 -0.0017645 0.0008825 0.0002261 0.0000231 -0.0000408 + 7 8 9 10 + 1 -0.0000551 0.0002614 -0.0006580 -0.0015728 + 2 0.0016447 0.0003045 0.0010965 0.0026891 + 3 0.0011723 0.0002353 -0.0005454 0.0001208 + Max gradient component = 4.224E-03 + RMS gradient = 1.371E-03 + Gradient time: CPU 6.16 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2394733039 -0.2630368434 -0.0249877486 + 2 C -0.0395683730 0.5650572694 -0.0036224894 + 3 N -1.2755868818 -0.2037114709 -0.0467169037 + 4 H 2.1283935379 0.3672995221 0.0044273821 + 5 H 1.2873281020 -0.8681835392 -0.9310915214 + 6 H 1.2731291585 -0.9376357711 0.8312078836 + 7 H -0.0376027360 1.2750029973 -0.8333480231 + 8 H -0.0627874408 1.1744570754 0.9009439072 + 9 H -1.2323387592 -0.9343310429 -0.7442385082 + 10 H -1.4764430584 -0.6265206638 0.8477837620 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152191176 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -160.000 -160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012080 0.045117 0.070750 0.080484 0.082524 0.083553 + 0.120341 0.139979 0.159746 0.160000 0.160000 0.162230 + 0.167158 0.229260 0.319661 0.347245 0.347443 0.347577 + 0.348067 0.349580 0.388324 0.454939 0.459273 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00010927 + Step Taken. Stepsize is 0.083295 + + Maximum Tolerance Cnvgd? + Gradient 0.001115 0.000300 NO + Displacement 0.056037 0.001200 NO + Energy change -0.000094 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.073898 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2362259447 -0.2636842123 -0.0258293691 + 2 C -0.0410440364 0.5697304015 -0.0008221326 + 3 N -1.2794898900 -0.1989191499 -0.0542394640 + 4 H 2.1269632179 0.3639714820 0.0017068930 + 5 H 1.2783332602 -0.8643003673 -0.9353208014 + 6 H 1.2716321810 -0.9423808311 0.8271377107 + 7 H -0.0354459948 1.2769033013 -0.8322944622 + 8 H -0.0651635480 1.1728422589 0.9066682396 + 9 H -1.2069181960 -0.9484128457 -0.7302114354 + 10 H -1.4810960855 -0.6173525044 0.8435625620 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0409703106 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525327 + N ( 3) 2.516710 1.458569 + H ( 4) 1.090010 2.177751 3.453100 + H ( 5) 1.090728 2.161131 2.785946 1.762625 + H ( 6) 1.090612 2.166822 2.799604 1.766206 1.764200 + H ( 7) 2.154285 1.091545 2.081122 2.490987 2.514236 3.063885 + H ( 8) 2.150994 1.089892 2.068734 2.505723 3.057427 2.503501 + H ( 9) 2.633241 2.048421 1.011902 3.656887 2.495119 2.927214 + H ( 10) 2.874850 2.048390 1.010831 3.832729 3.292394 2.771899 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742327 + H ( 9) 2.516903 2.912508 + H ( 10) 2.913178 2.283341 1.631422 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.45E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0876212458 3.49E-02 + 2 -134.9356879163 1.34E-02 + 3 -135.1001771971 3.99E-03 + 4 -135.1223328334 2.88E-03 + 5 -135.1519434821 2.85E-04 + 6 -135.1522378949 5.91E-05 + 7 -135.1522529693 8.65E-06 + 8 -135.1522533200 2.96E-06 + 9 -135.1522533540 8.93E-07 + 10 -135.1522533579 1.42E-07 + 11 -135.1522533581 3.91E-08 + 12 -135.1522533582 7.93E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.28 s wall 25.64 s + SCF energy in the final basis set = -135.1522533582 + Total energy in the final basis set = -135.1522533582 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.984 -0.823 -0.694 -0.570 -0.507 + -0.486 -0.466 -0.422 -0.399 -0.301 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.175 0.218 + 0.259 0.291 0.305 0.357 0.362 0.368 0.427 0.452 + 0.470 0.482 0.502 0.511 0.528 0.535 0.553 0.587 + 0.596 0.622 0.640 0.665 0.750 0.802 0.812 0.854 + 0.873 0.961 0.971 1.009 1.025 1.051 1.098 1.110 + 1.125 1.169 1.184 1.193 1.205 1.219 1.254 1.294 + 1.322 1.333 1.347 1.374 1.399 1.443 1.462 1.502 + 1.556 1.567 1.606 1.627 1.691 1.749 1.862 1.871 + 2.246 2.289 2.298 2.343 2.422 2.441 2.492 2.546 + 2.596 2.652 2.662 2.679 2.792 2.806 2.832 2.850 + 2.885 2.917 2.938 2.991 2.995 3.031 3.079 3.094 + 3.103 3.112 3.152 3.192 3.220 3.236 3.272 3.298 + 3.312 3.344 3.372 3.399 3.431 3.447 3.469 3.503 + 3.509 3.529 3.534 3.615 3.639 3.679 3.698 3.739 + 3.762 3.782 3.819 3.824 3.863 3.881 3.920 3.926 + 3.942 3.965 4.005 4.025 4.038 4.083 4.109 4.136 + 4.151 4.194 4.197 4.247 4.265 4.313 4.313 4.355 + 4.375 4.445 4.483 4.692 4.720 4.744 4.770 4.817 + 4.831 4.860 4.895 4.928 4.987 5.034 5.099 5.142 + 5.195 5.259 5.271 5.310 5.321 5.363 5.391 5.451 + 5.511 5.546 5.685 5.756 5.764 5.802 5.817 5.898 + 6.021 6.077 6.158 6.714 12.073 12.873 13.434 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.984 -0.823 -0.694 -0.570 -0.507 + -0.486 -0.466 -0.422 -0.399 -0.301 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.175 0.218 + 0.259 0.291 0.305 0.357 0.362 0.368 0.427 0.452 + 0.470 0.482 0.502 0.511 0.528 0.535 0.553 0.587 + 0.596 0.622 0.640 0.665 0.750 0.802 0.812 0.854 + 0.873 0.961 0.971 1.009 1.025 1.051 1.098 1.110 + 1.125 1.169 1.184 1.193 1.205 1.219 1.254 1.294 + 1.322 1.333 1.347 1.374 1.399 1.443 1.462 1.502 + 1.556 1.567 1.606 1.627 1.691 1.749 1.862 1.871 + 2.246 2.289 2.298 2.343 2.422 2.441 2.492 2.546 + 2.596 2.652 2.662 2.679 2.792 2.806 2.832 2.850 + 2.885 2.917 2.938 2.991 2.995 3.031 3.079 3.094 + 3.103 3.112 3.152 3.192 3.220 3.236 3.272 3.298 + 3.312 3.344 3.372 3.399 3.431 3.447 3.469 3.503 + 3.509 3.529 3.534 3.615 3.639 3.679 3.698 3.739 + 3.762 3.782 3.819 3.824 3.863 3.881 3.920 3.926 + 3.942 3.965 4.005 4.025 4.038 4.083 4.109 4.136 + 4.151 4.194 4.197 4.247 4.265 4.313 4.313 4.355 + 4.375 4.445 4.483 4.692 4.720 4.744 4.770 4.817 + 4.831 4.860 4.895 4.928 4.987 5.034 5.099 5.142 + 5.195 5.259 5.271 5.310 5.321 5.363 5.391 5.451 + 5.511 5.546 5.685 5.756 5.764 5.802 5.817 5.898 + 6.021 6.077 6.158 6.714 12.073 12.873 13.434 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.315768 0.000000 + 2 C -0.119381 0.000000 + 3 N -0.420135 0.000000 + 4 H 0.097211 0.000000 + 5 H 0.096846 0.000000 + 6 H 0.100484 0.000000 + 7 H 0.109626 0.000000 + 8 H 0.108088 0.000000 + 9 H 0.168461 0.000000 + 10 H 0.174568 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9031 Y -0.7742 Z 0.3735 + Tot 1.2468 + Quadrupole Moments (Debye-Ang) + XX -24.0216 XY 2.0953 YY -20.1135 + XZ -0.9945 YZ 0.3332 ZZ -19.3919 + Octopole Moments (Debye-Ang^2) + XXX 3.2382 XXY -2.5669 XYY -2.3090 + YYY -0.9617 XXZ 2.5403 XYZ -0.1727 + YYZ -0.0801 XZZ -2.8392 YZZ -1.3058 + ZZZ 1.6877 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.0142 XXXY 9.1876 XXYY -38.6509 + XYYY 3.4036 YYYY -63.2884 XXXZ -3.6404 + XXYZ -0.2568 XYYZ 0.6204 YYYZ -0.0966 + XXZZ -34.8235 XYZZ 1.5165 YYZZ -14.6729 + XZZZ -0.8263 YZZZ -0.3555 ZZZZ -38.2346 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004250 -0.0015572 0.0024511 -0.0000116 -0.0000380 0.0000153 + 2 -0.0000490 -0.0004028 -0.0023192 0.0000260 0.0000655 -0.0001601 + 3 -0.0002422 -0.0007165 -0.0001488 0.0001252 -0.0000631 -0.0000641 + 7 8 9 10 + 1 -0.0002078 0.0003027 -0.0001333 -0.0012462 + 2 0.0008867 -0.0003330 0.0004128 0.0018731 + 3 0.0007490 0.0001710 -0.0000578 0.0002473 + Max gradient component = 2.451E-03 + RMS gradient = 8.513E-04 + Gradient time: CPU 6.05 s wall 6.51 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2362259447 -0.2636842123 -0.0258293691 + 2 C -0.0410440364 0.5697304015 -0.0008221326 + 3 N -1.2794898900 -0.1989191499 -0.0542394640 + 4 H 2.1269632179 0.3639714820 0.0017068930 + 5 H 1.2783332602 -0.8643003673 -0.9353208014 + 6 H 1.2716321810 -0.9423808311 0.8271377107 + 7 H -0.0354459948 1.2769033013 -0.8322944622 + 8 H -0.0651635480 1.1728422589 0.9066682396 + 9 H -1.2069181960 -0.9484128457 -0.7302114354 + 10 H -1.4810960855 -0.6173525044 0.8435625620 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152253358 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -160.000 -160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013206 0.045222 0.069801 0.078386 0.082697 0.083537 + 0.107703 0.137780 0.159981 0.160000 0.160234 0.162544 + 0.164975 0.227822 0.320298 0.346545 0.347403 0.347483 + 0.348028 0.348388 0.387373 0.454913 0.456925 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001889 + Step Taken. Stepsize is 0.015624 + + Maximum Tolerance Cnvgd? + Gradient 0.000962 0.000300 NO + Displacement 0.010728 0.001200 NO + Energy change -0.000062 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.010951 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2361227040 -0.2641689501 -0.0257812662 + 2 C -0.0398420408 0.5700353618 -0.0013469369 + 3 N -1.2809204028 -0.1976579696 -0.0553324478 + 4 H 2.1274182127 0.3626512670 0.0014396809 + 5 H 1.2782248033 -0.8651766731 -0.9349988952 + 6 H 1.2705005191 -0.9421770827 0.8276882360 + 7 H -0.0378459913 1.2790683167 -0.8311332195 + 8 H -0.0654813276 1.1731026418 0.9061745109 + 9 H -1.2054085262 -0.9492741538 -0.7293365890 + 10 H -1.4787710973 -0.6180052252 0.8429846674 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0206166084 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524657 + N ( 3) 2.518095 1.460323 + H ( 4) 1.089978 2.177162 3.454554 + H ( 5) 1.090715 2.160750 2.787224 1.762274 + H ( 6) 1.090544 2.165891 2.800675 1.766231 1.764385 + H ( 7) 2.157121 1.091456 2.080342 2.494267 2.518058 3.065516 + H ( 8) 2.151387 1.089928 2.069003 2.506828 3.057785 2.503081 + H ( 9) 2.631622 2.048613 1.012379 3.655532 2.493552 2.924808 + H ( 10) 2.872386 2.048134 1.011341 3.830729 3.289885 2.768360 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740756 + H ( 9) 2.517752 2.911840 + H ( 10) 2.911670 2.282422 1.629926 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.45E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0859306172 3.49E-02 + 2 -134.9354835586 1.34E-02 + 3 -135.1001484980 3.99E-03 + 4 -135.1223337647 2.88E-03 + 5 -135.1519525774 2.87E-04 + 6 -135.1522508700 5.91E-05 + 7 -135.1522659502 8.69E-06 + 8 -135.1522663029 3.01E-06 + 9 -135.1522663379 8.91E-07 + 10 -135.1522663417 1.41E-07 + 11 -135.1522663420 3.90E-08 + 12 -135.1522663420 7.91E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.36 s wall 25.55 s + SCF energy in the final basis set = -135.1522663420 + Total energy in the final basis set = -135.1522663420 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.984 -0.823 -0.694 -0.570 -0.506 + -0.486 -0.466 -0.422 -0.399 -0.302 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.175 0.218 + 0.259 0.291 0.304 0.357 0.363 0.368 0.426 0.452 + 0.470 0.482 0.502 0.511 0.528 0.535 0.553 0.587 + 0.596 0.622 0.639 0.665 0.749 0.802 0.812 0.853 + 0.873 0.961 0.971 1.009 1.025 1.051 1.098 1.110 + 1.125 1.168 1.183 1.193 1.205 1.219 1.254 1.295 + 1.322 1.333 1.347 1.373 1.399 1.442 1.461 1.501 + 1.556 1.566 1.606 1.627 1.690 1.749 1.862 1.871 + 2.246 2.288 2.298 2.343 2.422 2.441 2.491 2.545 + 2.597 2.653 2.662 2.679 2.792 2.805 2.832 2.849 + 2.885 2.916 2.939 2.990 2.995 3.030 3.078 3.094 + 3.103 3.113 3.152 3.193 3.219 3.236 3.272 3.299 + 3.312 3.344 3.372 3.400 3.431 3.446 3.468 3.503 + 3.509 3.528 3.533 3.615 3.637 3.677 3.697 3.740 + 3.761 3.781 3.818 3.824 3.863 3.881 3.920 3.927 + 3.942 3.966 4.006 4.025 4.038 4.083 4.108 4.134 + 4.149 4.194 4.197 4.247 4.264 4.312 4.313 4.354 + 4.376 4.447 4.483 4.692 4.719 4.743 4.771 4.816 + 4.830 4.859 4.896 4.930 4.988 5.035 5.099 5.141 + 5.194 5.258 5.270 5.309 5.321 5.363 5.389 5.450 + 5.511 5.546 5.681 5.754 5.765 5.801 5.817 5.896 + 6.020 6.072 6.155 6.715 12.069 12.851 13.435 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.984 -0.823 -0.694 -0.570 -0.506 + -0.486 -0.466 -0.422 -0.399 -0.302 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.175 0.218 + 0.259 0.291 0.304 0.357 0.363 0.368 0.426 0.452 + 0.470 0.482 0.502 0.511 0.528 0.535 0.553 0.587 + 0.596 0.622 0.639 0.665 0.749 0.802 0.812 0.853 + 0.873 0.961 0.971 1.009 1.025 1.051 1.098 1.110 + 1.125 1.168 1.183 1.193 1.205 1.219 1.254 1.295 + 1.322 1.333 1.347 1.373 1.399 1.442 1.461 1.501 + 1.556 1.566 1.606 1.627 1.690 1.749 1.862 1.871 + 2.246 2.288 2.298 2.343 2.422 2.441 2.491 2.545 + 2.597 2.653 2.662 2.679 2.792 2.805 2.832 2.849 + 2.885 2.916 2.939 2.990 2.995 3.030 3.078 3.094 + 3.103 3.113 3.152 3.193 3.219 3.236 3.272 3.299 + 3.312 3.344 3.372 3.400 3.431 3.446 3.468 3.503 + 3.509 3.528 3.533 3.615 3.637 3.677 3.697 3.740 + 3.761 3.781 3.818 3.824 3.863 3.881 3.920 3.927 + 3.942 3.966 4.006 4.025 4.038 4.083 4.108 4.134 + 4.149 4.194 4.197 4.247 4.264 4.312 4.313 4.354 + 4.376 4.447 4.483 4.692 4.719 4.743 4.771 4.816 + 4.830 4.859 4.896 4.930 4.988 5.035 5.099 5.141 + 5.194 5.258 5.270 5.309 5.321 5.363 5.389 5.450 + 5.511 5.546 5.681 5.754 5.765 5.801 5.817 5.896 + 6.020 6.072 6.155 6.715 12.069 12.851 13.435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.315776 0.000000 + 2 C -0.119814 0.000000 + 3 N -0.419676 0.000000 + 4 H 0.097400 0.000000 + 5 H 0.096919 0.000000 + 6 H 0.100679 0.000000 + 7 H 0.109964 0.000000 + 8 H 0.108124 0.000000 + 9 H 0.168067 0.000000 + 10 H 0.174114 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9190 Y -0.7763 Z 0.3758 + Tot 1.2603 + Quadrupole Moments (Debye-Ang) + XX -24.0443 XY 2.0871 YY -20.1033 + XZ -0.9953 YZ 0.3286 ZZ -19.4021 + Octopole Moments (Debye-Ang^2) + XXX 3.3541 XXY -2.5634 XYY -2.3052 + YYY -0.9695 XXZ 2.5446 XYZ -0.1688 + YYZ -0.0751 XZZ -2.8143 YZZ -1.3106 + ZZZ 1.7109 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.1797 XXXY 9.1900 XXYY -38.6768 + XYYY 3.4190 YYYY -63.2885 XXXZ -3.6706 + XXYZ -0.2556 XYYZ 0.6101 YYYZ -0.1051 + XXZZ -34.8609 XYZZ 1.5098 YYZZ -14.6767 + XZZZ -0.8528 YZZZ -0.3589 ZZZZ -38.2385 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003535 -0.0001726 0.0015689 -0.0000165 -0.0000221 -0.0000031 + 2 -0.0001127 -0.0005745 -0.0018720 0.0000136 0.0000999 -0.0001327 + 3 -0.0000289 -0.0008274 -0.0004602 0.0000821 -0.0000730 -0.0000699 + 7 8 9 10 + 1 -0.0006567 0.0001486 -0.0000466 -0.0011534 + 2 0.0010412 -0.0002331 0.0001140 0.0016564 + 3 0.0009367 0.0000733 -0.0000747 0.0004421 + Max gradient component = 1.872E-03 + RMS gradient = 6.873E-04 + Gradient time: CPU 6.08 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2361227040 -0.2641689501 -0.0257812662 + 2 C -0.0398420408 0.5700353618 -0.0013469369 + 3 N -1.2809204028 -0.1976579696 -0.0553324478 + 4 H 2.1274182127 0.3626512670 0.0014396809 + 5 H 1.2782248033 -0.8651766731 -0.9349988952 + 6 H 1.2705005191 -0.9421770827 0.8276882360 + 7 H -0.0378459913 1.2790683167 -0.8311332195 + 8 H -0.0654813276 1.1731026418 0.9061745109 + 9 H -1.2054085262 -0.9492741538 -0.7293365890 + 10 H -1.4787710973 -0.6180052252 0.8429846674 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152266342 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -160.000 -160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013866 0.042057 0.052002 0.074302 0.082590 0.083525 + 0.100967 0.138938 0.159788 0.160002 0.160147 0.160394 + 0.164711 0.227992 0.322343 0.347007 0.347462 0.347579 + 0.348104 0.350853 0.370986 0.454961 0.458980 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000604 + Step Taken. Stepsize is 0.010832 + + Maximum Tolerance Cnvgd? + Gradient 0.000448 0.000300 NO + Displacement 0.007941 0.001200 NO + Energy change -0.000013 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.010024 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2358636867 -0.2644742125 -0.0258879316 + 2 C -0.0389397518 0.5698092401 -0.0021555309 + 3 N -1.2814342820 -0.1972014579 -0.0553664822 + 4 H 2.1275298061 0.3618282604 0.0013049807 + 5 H 1.2786884285 -0.8666078121 -0.9343097156 + 6 H 1.2692263332 -0.9412780572 0.8285033912 + 7 H -0.0393856539 1.2809704790 -0.8301214149 + 8 H -0.0658490400 1.1733173449 0.9052997349 + 9 H -1.2058372895 -0.9485566031 -0.7299313649 + 10 H -1.4758653841 -0.6194096487 0.8430220738 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0191643796 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523718 + N ( 3) 2.518369 1.461140 + H ( 4) 1.089983 2.176432 3.454962 + H ( 5) 1.090701 2.160636 2.788346 1.762090 + H ( 6) 1.090487 2.164412 2.800133 1.766077 1.764419 + H ( 7) 2.159040 1.091457 2.080366 2.496320 2.521957 3.066250 + H ( 8) 2.151467 1.090147 2.068538 2.507316 3.058306 2.501967 + H ( 9) 2.631644 2.048595 1.012565 3.655564 2.494264 2.924844 + H ( 10) 2.869575 2.047760 1.011516 3.828286 3.287489 2.763935 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738958 + H ( 9) 2.518221 2.911340 + H ( 10) 2.911070 2.281643 1.629551 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.45E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0858044323 3.49E-02 + 2 -134.9354208309 1.34E-02 + 3 -135.1001229023 3.99E-03 + 4 -135.1223291239 2.88E-03 + 5 -135.1519547043 2.87E-04 + 6 -135.1522540127 5.92E-05 + 7 -135.1522691141 8.72E-06 + 8 -135.1522694676 3.03E-06 + 9 -135.1522695033 8.89E-07 + 10 -135.1522695071 1.41E-07 + 11 -135.1522695073 3.89E-08 + 12 -135.1522695073 7.89E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 25.60 s + SCF energy in the final basis set = -135.1522695073 + Total energy in the final basis set = -135.1522695073 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.984 -0.823 -0.694 -0.570 -0.506 + -0.486 -0.466 -0.422 -0.399 -0.302 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.175 0.218 + 0.259 0.291 0.304 0.357 0.363 0.368 0.426 0.452 + 0.470 0.482 0.502 0.512 0.528 0.535 0.553 0.587 + 0.596 0.622 0.639 0.665 0.749 0.802 0.812 0.853 + 0.873 0.961 0.971 1.009 1.025 1.051 1.098 1.110 + 1.125 1.168 1.183 1.193 1.205 1.219 1.254 1.295 + 1.322 1.333 1.348 1.373 1.399 1.442 1.461 1.501 + 1.556 1.566 1.606 1.627 1.690 1.749 1.861 1.871 + 2.246 2.288 2.298 2.343 2.422 2.441 2.491 2.545 + 2.598 2.653 2.663 2.678 2.791 2.805 2.831 2.848 + 2.884 2.916 2.939 2.990 2.995 3.029 3.077 3.093 + 3.103 3.113 3.153 3.195 3.219 3.237 3.273 3.299 + 3.312 3.344 3.372 3.400 3.431 3.445 3.468 3.503 + 3.509 3.528 3.532 3.615 3.637 3.677 3.696 3.740 + 3.761 3.780 3.816 3.823 3.863 3.880 3.920 3.928 + 3.942 3.966 4.006 4.025 4.038 4.083 4.108 4.134 + 4.149 4.194 4.196 4.247 4.265 4.312 4.314 4.354 + 4.376 4.447 4.482 4.692 4.718 4.743 4.771 4.816 + 4.829 4.859 4.896 4.930 4.988 5.035 5.099 5.142 + 5.194 5.257 5.269 5.310 5.320 5.363 5.389 5.450 + 5.511 5.547 5.679 5.753 5.766 5.801 5.818 5.896 + 6.020 6.071 6.155 6.716 12.067 12.841 13.438 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.984 -0.823 -0.694 -0.570 -0.506 + -0.486 -0.466 -0.422 -0.399 -0.302 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.175 0.218 + 0.259 0.291 0.304 0.357 0.363 0.368 0.426 0.452 + 0.470 0.482 0.502 0.512 0.528 0.535 0.553 0.587 + 0.596 0.622 0.639 0.665 0.749 0.802 0.812 0.853 + 0.873 0.961 0.971 1.009 1.025 1.051 1.098 1.110 + 1.125 1.168 1.183 1.193 1.205 1.219 1.254 1.295 + 1.322 1.333 1.348 1.373 1.399 1.442 1.461 1.501 + 1.556 1.566 1.606 1.627 1.690 1.749 1.861 1.871 + 2.246 2.288 2.298 2.343 2.422 2.441 2.491 2.545 + 2.598 2.653 2.663 2.678 2.791 2.805 2.831 2.848 + 2.884 2.916 2.939 2.990 2.995 3.029 3.077 3.093 + 3.103 3.113 3.153 3.195 3.219 3.237 3.273 3.299 + 3.312 3.344 3.372 3.400 3.431 3.445 3.468 3.503 + 3.509 3.528 3.532 3.615 3.637 3.677 3.696 3.740 + 3.761 3.780 3.816 3.823 3.863 3.880 3.920 3.928 + 3.942 3.966 4.006 4.025 4.038 4.083 4.108 4.134 + 4.149 4.194 4.196 4.247 4.265 4.312 4.314 4.354 + 4.376 4.447 4.482 4.692 4.718 4.743 4.771 4.816 + 4.829 4.859 4.896 4.930 4.988 5.035 5.099 5.142 + 5.194 5.257 5.269 5.310 5.320 5.363 5.389 5.450 + 5.511 5.547 5.679 5.753 5.766 5.801 5.818 5.896 + 6.020 6.071 6.155 6.716 12.067 12.841 13.438 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.315580 0.000000 + 2 C -0.120118 0.000000 + 3 N -0.419569 0.000000 + 4 H 0.097452 0.000000 + 5 H 0.096974 0.000000 + 6 H 0.100712 0.000000 + 7 H 0.110183 0.000000 + 8 H 0.108071 0.000000 + 9 H 0.167913 0.000000 + 10 H 0.173962 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9272 Y -0.7773 Z 0.3739 + Tot 1.2664 + Quadrupole Moments (Debye-Ang) + XX -24.0563 XY 2.0824 YY -20.0979 + XZ -0.9877 YZ 0.3242 ZZ -19.4050 + Octopole Moments (Debye-Ang^2) + XXX 3.4161 XXY -2.5620 XYY -2.3044 + YYY -0.9565 XXZ 2.5267 XYZ -0.1650 + YYZ -0.0734 XZZ -2.8091 YZZ -1.3171 + ZZZ 1.7217 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.2229 XXXY 9.1859 XXYY -38.6805 + XYYY 3.4174 YYYY -63.2821 XXXZ -3.6447 + XXYZ -0.2474 XYYZ 0.6024 YYYZ -0.1075 + XXZZ -34.8635 XYZZ 1.5085 YYZZ -14.6777 + XZZZ -0.8511 YZZZ -0.3543 ZZZZ -38.2377 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000646 0.0008359 0.0011087 -0.0000144 0.0000258 -0.0000374 + 2 -0.0000587 -0.0010607 -0.0017486 0.0000094 0.0001011 -0.0000806 + 3 0.0000415 -0.0011167 -0.0004630 0.0000729 -0.0000586 -0.0000703 + 7 8 9 10 + 1 -0.0008949 -0.0000225 0.0000142 -0.0010801 + 2 0.0012575 -0.0000744 0.0000390 0.0016162 + 3 0.0011473 0.0000410 -0.0001101 0.0005159 + Max gradient component = 1.749E-03 + RMS gradient = 7.160E-04 + Gradient time: CPU 6.10 s wall 6.55 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2358636867 -0.2644742125 -0.0258879316 + 2 C -0.0389397518 0.5698092401 -0.0021555309 + 3 N -1.2814342820 -0.1972014579 -0.0553664822 + 4 H 2.1275298061 0.3618282604 0.0013049807 + 5 H 1.2786884285 -0.8666078121 -0.9343097156 + 6 H 1.2692263332 -0.9412780572 0.8285033912 + 7 H -0.0393856539 1.2809704790 -0.8301214149 + 8 H -0.0658490400 1.1733173449 0.9052997349 + 9 H -1.2058372895 -0.9485566031 -0.7299313649 + 10 H -1.4758653841 -0.6194096487 0.8430220738 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152269507 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -160.000 -160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013925 0.036018 0.054712 0.074408 0.082485 0.083544 + 0.107250 0.139293 0.158896 0.160035 0.160343 0.160769 + 0.164711 0.228701 0.319427 0.347160 0.347436 0.347650 + 0.348040 0.350211 0.369755 0.454958 0.459011 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002121 + + Maximum Tolerance Cnvgd? + Gradient 0.000066 0.000300 YES + Displacement 0.001206 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.001793 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2357060462 -0.2644396500 -0.0259468066 + 2 C -0.0389899594 0.5698212366 -0.0022151793 + 3 N -1.2815070673 -0.1972154661 -0.0554865122 + 4 H 2.1274845996 0.3617313109 0.0010192511 + 5 H 1.2784602429 -0.8669390865 -0.9341343224 + 6 H 1.2691960738 -0.9409498703 0.8286856386 + 7 H -0.0391890550 1.2813814073 -0.8298788870 + 8 H -0.0658487143 1.1732362265 0.9053719406 + 9 H -1.2056929509 -0.9486347695 -0.7299403284 + 10 H -1.4756223624 -0.6195938059 0.8428829461 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0201196823 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523616 + N ( 3) 2.518284 1.461175 + H ( 4) 1.089994 2.176448 3.454973 + H ( 5) 1.090705 2.160655 2.788187 1.762097 + H ( 6) 1.090497 2.164296 2.800176 1.765975 1.764397 + H ( 7) 2.158988 1.091488 2.080694 2.496122 2.522370 3.066181 + H ( 8) 2.151351 1.090204 2.068626 2.507410 3.058311 2.501601 + H ( 9) 2.631380 2.048533 1.012555 3.655330 2.493870 2.924799 + H ( 10) 2.869199 2.047636 1.011510 3.828069 3.286935 2.763603 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738822 + H ( 9) 2.518669 2.911327 + H ( 10) 2.911216 2.281580 1.629387 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.44E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0858625875 3.49E-02 + 2 -134.9354120140 1.34E-02 + 3 -135.1001181359 3.99E-03 + 4 -135.1223287663 2.88E-03 + 5 -135.1519549831 2.87E-04 + 6 -135.1522541789 5.92E-05 + 7 -135.1522692868 8.72E-06 + 8 -135.1522696405 3.04E-06 + 9 -135.1522696761 8.89E-07 + 10 -135.1522696800 1.41E-07 + 11 -135.1522696802 3.89E-08 + 12 -135.1522696802 7.89E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.94 s wall 25.76 s + SCF energy in the final basis set = -135.1522696802 + Total energy in the final basis set = -135.1522696802 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.984 -0.824 -0.694 -0.570 -0.506 + -0.486 -0.466 -0.422 -0.399 -0.302 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.175 0.218 + 0.259 0.291 0.304 0.357 0.363 0.368 0.426 0.452 + 0.470 0.482 0.502 0.512 0.528 0.535 0.553 0.587 + 0.596 0.622 0.639 0.665 0.749 0.802 0.812 0.853 + 0.873 0.961 0.971 1.009 1.025 1.051 1.098 1.110 + 1.125 1.168 1.183 1.193 1.205 1.219 1.254 1.295 + 1.322 1.333 1.348 1.373 1.399 1.442 1.461 1.501 + 1.556 1.566 1.606 1.627 1.690 1.749 1.861 1.871 + 2.246 2.288 2.298 2.343 2.422 2.441 2.491 2.545 + 2.598 2.653 2.663 2.678 2.791 2.805 2.831 2.848 + 2.884 2.916 2.939 2.990 2.995 3.029 3.077 3.093 + 3.103 3.113 3.153 3.195 3.219 3.237 3.273 3.299 + 3.312 3.344 3.372 3.400 3.431 3.445 3.467 3.503 + 3.509 3.528 3.532 3.615 3.637 3.676 3.696 3.740 + 3.761 3.780 3.816 3.823 3.863 3.880 3.920 3.928 + 3.942 3.965 4.006 4.025 4.038 4.083 4.108 4.134 + 4.149 4.194 4.196 4.247 4.265 4.312 4.314 4.354 + 4.376 4.448 4.482 4.692 4.718 4.743 4.771 4.816 + 4.829 4.859 4.896 4.931 4.988 5.035 5.099 5.142 + 5.194 5.257 5.269 5.310 5.320 5.363 5.389 5.450 + 5.511 5.547 5.679 5.753 5.766 5.802 5.818 5.896 + 6.020 6.071 6.155 6.716 12.067 12.841 13.438 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.984 -0.824 -0.694 -0.570 -0.506 + -0.486 -0.466 -0.422 -0.399 -0.302 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.175 0.218 + 0.259 0.291 0.304 0.357 0.363 0.368 0.426 0.452 + 0.470 0.482 0.502 0.512 0.528 0.535 0.553 0.587 + 0.596 0.622 0.639 0.665 0.749 0.802 0.812 0.853 + 0.873 0.961 0.971 1.009 1.025 1.051 1.098 1.110 + 1.125 1.168 1.183 1.193 1.205 1.219 1.254 1.295 + 1.322 1.333 1.348 1.373 1.399 1.442 1.461 1.501 + 1.556 1.566 1.606 1.627 1.690 1.749 1.861 1.871 + 2.246 2.288 2.298 2.343 2.422 2.441 2.491 2.545 + 2.598 2.653 2.663 2.678 2.791 2.805 2.831 2.848 + 2.884 2.916 2.939 2.990 2.995 3.029 3.077 3.093 + 3.103 3.113 3.153 3.195 3.219 3.237 3.273 3.299 + 3.312 3.344 3.372 3.400 3.431 3.445 3.467 3.503 + 3.509 3.528 3.532 3.615 3.637 3.676 3.696 3.740 + 3.761 3.780 3.816 3.823 3.863 3.880 3.920 3.928 + 3.942 3.965 4.006 4.025 4.038 4.083 4.108 4.134 + 4.149 4.194 4.196 4.247 4.265 4.312 4.314 4.354 + 4.376 4.448 4.482 4.692 4.718 4.743 4.771 4.816 + 4.829 4.859 4.896 4.931 4.988 5.035 5.099 5.142 + 5.194 5.257 5.269 5.310 5.320 5.363 5.389 5.450 + 5.511 5.547 5.679 5.753 5.766 5.802 5.818 5.896 + 6.020 6.071 6.155 6.716 12.067 12.841 13.438 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.315586 0.000000 + 2 C -0.120101 0.000000 + 3 N -0.419485 0.000000 + 4 H 0.097452 0.000000 + 5 H 0.096970 0.000000 + 6 H 0.100709 0.000000 + 7 H 0.110167 0.000000 + 8 H 0.108048 0.000000 + 9 H 0.167887 0.000000 + 10 H 0.173938 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9281 Y -0.7775 Z 0.3741 + Tot 1.2672 + Quadrupole Moments (Debye-Ang) + XX -24.0579 XY 2.0824 YY -20.0969 + XZ -0.9878 YZ 0.3240 ZZ -19.4061 + Octopole Moments (Debye-Ang^2) + XXX 3.4268 XXY -2.5618 XYY -2.3033 + YYY -0.9567 XXZ 2.5274 XYZ -0.1648 + YYZ -0.0733 XZZ -2.8063 YZZ -1.3177 + ZZZ 1.7256 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.2152 XXXY 9.1799 XXYY -38.6790 + XYYY 3.4164 YYYY -63.2842 XXXZ -3.6463 + XXYZ -0.2479 XYYZ 0.6003 YYYZ -0.1085 + XXZZ -34.8635 XYZZ 1.5078 YYZZ -14.6785 + XZZZ -0.8516 YZZZ -0.3548 ZZZZ -38.2388 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000056 0.0008478 0.0010764 -0.0000019 0.0000296 -0.0000317 + 2 -0.0000173 -0.0011348 -0.0017672 0.0000027 0.0000930 -0.0000746 + 3 0.0000208 -0.0011574 -0.0004553 0.0000795 -0.0000543 -0.0000629 + 7 8 9 10 + 1 -0.0008618 -0.0000145 0.0000163 -0.0010656 + 2 0.0012943 -0.0000470 0.0000416 0.0016093 + 3 0.0011593 0.0000582 -0.0000859 0.0004978 + Max gradient component = 1.767E-03 + RMS gradient = 7.215E-04 + Gradient time: CPU 6.13 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2357060462 -0.2644396500 -0.0259468066 + 2 C -0.0389899594 0.5698212366 -0.0022151793 + 3 N -1.2815070673 -0.1972154661 -0.0554865122 + 4 H 2.1274845996 0.3617313109 0.0010192511 + 5 H 1.2784602429 -0.8669390865 -0.9341343224 + 6 H 1.2691960738 -0.9409498703 0.8286856386 + 7 H -0.0391890550 1.2813814073 -0.8298788870 + 8 H -0.0658487143 1.1732362265 0.9053719406 + 9 H -1.2056929509 -0.9486347695 -0.7299403284 + 10 H -1.4756223624 -0.6195938059 0.8428829461 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152269680 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -160.000 -160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012300 0.016241 0.058136 0.074467 0.082460 0.083530 + 0.098690 0.138961 0.159626 0.160130 0.160432 0.161961 + 0.164969 0.228119 0.323274 0.345940 0.347335 0.347485 + 0.348482 0.348926 0.388363 0.454970 0.468244 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.004537 + + Maximum Tolerance Cnvgd? + Gradient 0.000038 0.000300 YES + Displacement 0.002793 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523616 + N ( 3) 2.518284 1.461175 + H ( 4) 1.089994 2.176448 3.454973 + H ( 5) 1.090705 2.160655 2.788187 1.762097 + H ( 6) 1.090497 2.164296 2.800176 1.765975 1.764397 + H ( 7) 2.158988 1.091488 2.080694 2.496122 2.522370 3.066181 + H ( 8) 2.151351 1.090204 2.068626 2.507410 3.058311 2.501601 + H ( 9) 2.631380 2.048533 1.012555 3.655330 2.493870 2.924799 + H ( 10) 2.869199 2.047636 1.011510 3.828069 3.286935 2.763603 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738822 + H ( 9) 2.518669 2.911327 + H ( 10) 2.911216 2.281580 1.629387 + + Final energy is -135.152269680198 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2357060462 -0.2644396500 -0.0259468066 + 2 C -0.0389899594 0.5698212366 -0.0022151793 + 3 N -1.2815070673 -0.1972154661 -0.0554865122 + 4 H 2.1274845996 0.3617313109 0.0010192511 + 5 H 1.2784602429 -0.8669390865 -0.9341343224 + 6 H 1.2691960738 -0.9409498703 0.8286856386 + 7 H -0.0391890550 1.2813814073 -0.8298788870 + 8 H -0.0658487143 1.1732362265 0.9053719406 + 9 H -1.2056929509 -0.9486347695 -0.7299403284 + 10 H -1.4756223624 -0.6195938059 0.8428829461 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090204 +H 1 1.091488 2 105.690297 +N 1 1.461175 2 107.454724 3 115.510642 0 +H 4 1.011510 1 110.488000 2 46.247813 0 +H 4 1.012555 1 110.498195 2 164.745250 0 +C 1 1.523616 2 109.672449 3 -118.771929 0 +H 7 1.089994 1 111.687623 2 59.596974 0 +H 7 1.090497 1 110.681416 2 -60.992035 0 +H 7 1.090705 1 110.379057 2 179.522953 0 +$end + +PES scan, value: -160.0000 energy: -135.1522696802 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523616 + N ( 3) 2.518284 1.461175 + H ( 4) 1.089994 2.176448 3.454973 + H ( 5) 1.090705 2.160655 2.788187 1.762097 + H ( 6) 1.090497 2.164296 2.800176 1.765975 1.764397 + H ( 7) 2.158988 1.091488 2.080694 2.496122 2.522370 3.066181 + H ( 8) 2.151351 1.090204 2.068626 2.507410 3.058311 2.501601 + H ( 9) 2.631380 2.048533 1.012555 3.655330 2.493870 2.924799 + H ( 10) 2.869199 2.047636 1.011510 3.828069 3.286935 2.763603 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738822 + H ( 9) 2.518669 2.911327 + H ( 10) 2.911216 2.281580 1.629387 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0858625847 3.49E-02 + 2 -134.9354120112 1.34E-02 + 3 -135.1001181331 3.99E-03 + 4 -135.1223287636 2.88E-03 + 5 -135.1519549804 2.87E-04 + 6 -135.1522541762 5.92E-05 + 7 -135.1522692841 8.72E-06 + 8 -135.1522696378 3.04E-06 + 9 -135.1522696734 8.89E-07 + 10 -135.1522696772 1.41E-07 + 11 -135.1522696775 3.89E-08 + 12 -135.1522696775 7.89E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 24.65 s + SCF energy in the final basis set = -135.1522696775 + Total energy in the final basis set = -135.1522696775 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.984 -0.824 -0.694 -0.570 -0.506 + -0.486 -0.466 -0.422 -0.399 -0.302 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.175 0.218 + 0.259 0.291 0.304 0.357 0.363 0.368 0.426 0.452 + 0.470 0.482 0.502 0.512 0.528 0.535 0.553 0.587 + 0.596 0.622 0.639 0.665 0.749 0.802 0.812 0.853 + 0.873 0.961 0.971 1.009 1.025 1.051 1.098 1.110 + 1.125 1.168 1.183 1.193 1.205 1.219 1.254 1.295 + 1.322 1.333 1.348 1.373 1.399 1.442 1.461 1.501 + 1.556 1.566 1.606 1.627 1.690 1.749 1.861 1.871 + 2.246 2.288 2.298 2.343 2.422 2.441 2.491 2.545 + 2.598 2.653 2.663 2.678 2.791 2.805 2.831 2.848 + 2.884 2.916 2.939 2.990 2.995 3.029 3.077 3.093 + 3.103 3.113 3.153 3.195 3.219 3.237 3.273 3.299 + 3.312 3.344 3.372 3.400 3.431 3.445 3.467 3.503 + 3.509 3.528 3.532 3.615 3.637 3.676 3.696 3.740 + 3.761 3.780 3.816 3.823 3.863 3.880 3.920 3.928 + 3.942 3.965 4.006 4.025 4.038 4.083 4.108 4.134 + 4.149 4.194 4.196 4.247 4.265 4.312 4.314 4.354 + 4.376 4.448 4.482 4.692 4.718 4.743 4.771 4.816 + 4.829 4.859 4.896 4.931 4.988 5.035 5.099 5.142 + 5.194 5.257 5.269 5.310 5.320 5.363 5.389 5.450 + 5.511 5.547 5.679 5.753 5.766 5.802 5.818 5.896 + 6.020 6.071 6.155 6.716 12.067 12.841 13.438 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.984 -0.824 -0.694 -0.570 -0.506 + -0.486 -0.466 -0.422 -0.399 -0.302 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.175 0.218 + 0.259 0.291 0.304 0.357 0.363 0.368 0.426 0.452 + 0.470 0.482 0.502 0.512 0.528 0.535 0.553 0.587 + 0.596 0.622 0.639 0.665 0.749 0.802 0.812 0.853 + 0.873 0.961 0.971 1.009 1.025 1.051 1.098 1.110 + 1.125 1.168 1.183 1.193 1.205 1.219 1.254 1.295 + 1.322 1.333 1.348 1.373 1.399 1.442 1.461 1.501 + 1.556 1.566 1.606 1.627 1.690 1.749 1.861 1.871 + 2.246 2.288 2.298 2.343 2.422 2.441 2.491 2.545 + 2.598 2.653 2.663 2.678 2.791 2.805 2.831 2.848 + 2.884 2.916 2.939 2.990 2.995 3.029 3.077 3.093 + 3.103 3.113 3.153 3.195 3.219 3.237 3.273 3.299 + 3.312 3.344 3.372 3.400 3.431 3.445 3.467 3.503 + 3.509 3.528 3.532 3.615 3.637 3.676 3.696 3.740 + 3.761 3.780 3.816 3.823 3.863 3.880 3.920 3.928 + 3.942 3.965 4.006 4.025 4.038 4.083 4.108 4.134 + 4.149 4.194 4.196 4.247 4.265 4.312 4.314 4.354 + 4.376 4.448 4.482 4.692 4.718 4.743 4.771 4.816 + 4.829 4.859 4.896 4.931 4.988 5.035 5.099 5.142 + 5.194 5.257 5.269 5.310 5.320 5.363 5.389 5.450 + 5.511 5.547 5.679 5.753 5.766 5.802 5.818 5.896 + 6.020 6.071 6.155 6.716 12.067 12.841 13.438 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.315586 0.000000 + 2 C -0.120101 0.000000 + 3 N -0.419485 0.000000 + 4 H 0.097452 0.000000 + 5 H 0.096970 0.000000 + 6 H 0.100709 0.000000 + 7 H 0.110167 0.000000 + 8 H 0.108048 0.000000 + 9 H 0.167887 0.000000 + 10 H 0.173938 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9281 Y -0.7775 Z 0.3741 + Tot 1.2672 + Quadrupole Moments (Debye-Ang) + XX -24.0579 XY 2.0824 YY -20.0969 + XZ -0.9878 YZ 0.3240 ZZ -19.4061 + Octopole Moments (Debye-Ang^2) + XXX 3.4268 XXY -2.5618 XYY -2.3033 + YYY -0.9567 XXZ 2.5274 XYZ -0.1648 + YYZ -0.0733 XZZ -2.8063 YZZ -1.3177 + ZZZ 1.7256 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.2152 XXXY 9.1799 XXYY -38.6790 + XYYY 3.4164 YYYY -63.2842 XXXZ -3.6463 + XXYZ -0.2479 XYYZ 0.6003 YYYZ -0.1085 + XXZZ -34.8635 XYZZ 1.5078 YYZZ -14.6785 + XZZZ -0.8516 YZZZ -0.3548 ZZZZ -38.2388 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000056 0.0008478 0.0010764 -0.0000019 0.0000296 -0.0000317 + 2 -0.0000173 -0.0011348 -0.0017672 0.0000027 0.0000930 -0.0000746 + 3 0.0000208 -0.0011574 -0.0004553 0.0000795 -0.0000543 -0.0000629 + 7 8 9 10 + 1 -0.0008618 -0.0000145 0.0000163 -0.0010656 + 2 0.0012943 -0.0000470 0.0000416 0.0016093 + 3 0.0011593 0.0000582 -0.0000859 0.0004978 + Max gradient component = 1.767E-03 + RMS gradient = 7.215E-04 + Gradient time: CPU 6.12 s wall 6.54 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2357060462 -0.2644396500 -0.0259468066 + 2 C -0.0389899594 0.5698212366 -0.0022151793 + 3 N -1.2815070673 -0.1972154661 -0.0554865122 + 4 H 2.1274845996 0.3617313109 0.0010192511 + 5 H 1.2784602429 -0.8669390865 -0.9341343224 + 6 H 1.2691960738 -0.9409498703 0.8286856386 + 7 H -0.0391890550 1.2813814073 -0.8298788870 + 8 H -0.0658487143 1.1732362265 0.9053719406 + 9 H -1.2056929509 -0.9486347695 -0.7299403284 + 10 H -1.4756223624 -0.6195938059 0.8428829461 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152269677 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -160.000 -150.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056517 0.069934 0.079112 0.082528 + 0.083558 0.105885 0.137326 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219479 0.300210 0.346413 0.347313 + 0.347552 0.347890 0.348134 0.368176 0.455475 0.457207 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01631941 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01375080 + Step Taken. Stepsize is 0.171934 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171931 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.242316 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2621132328 -0.2699135846 -0.0295793198 + 2 C -0.0229861963 0.5484048350 -0.0133721805 + 3 N -1.2728461923 -0.2070339414 -0.0589075542 + 4 H 2.1458031419 0.3671055330 0.0076324302 + 5 H 1.3201055365 -0.8680663282 -0.9397962464 + 6 H 1.2967128715 -0.9495246766 0.8225526762 + 7 H -0.0850933130 1.3001023665 -0.8023337456 + 8 H -0.0728076874 1.1537694581 0.8919585626 + 9 H -1.2332819821 -0.9646483836 -0.7295077087 + 10 H -1.5337225583 -0.5617977451 0.8517108267 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8235825727 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523610 + N ( 3) 2.535909 1.461134 + H ( 4) 1.089994 2.176455 3.467164 + H ( 5) 1.090708 2.160682 2.817149 1.762114 + H ( 6) 1.090503 2.164294 2.816185 1.765946 1.764386 + H ( 7) 2.208408 1.091498 2.057887 2.550182 2.587361 3.100075 + H ( 8) 2.158268 1.090217 2.048420 2.514579 3.063226 2.510827 + H ( 9) 2.683198 2.065671 1.012546 3.706098 2.563852 2.968163 + H ( 10) 2.945941 2.064762 1.011504 3.887704 3.383435 2.857017 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.700644 + H ( 9) 2.540224 2.909218 + H ( 10) 2.881156 2.253678 1.659158 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17775 function pairs ( 22255 Cartesian) + Smallest overlap matrix eigenvalue = 8.74E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0794838362 3.48E-02 + 2 -134.9344089909 1.34E-02 + 3 -135.0985152772 3.99E-03 + 4 -135.1204945162 2.88E-03 + 5 -135.1501928559 2.83E-04 + 6 -135.1504840163 5.88E-05 + 7 -135.1504989590 8.91E-06 + 8 -135.1504993189 3.15E-06 + 9 -135.1504993579 8.56E-07 + 10 -135.1504993616 1.50E-07 + 11 -135.1504993618 4.07E-08 + 12 -135.1504993619 8.04E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.02 s wall 25.11 s + SCF energy in the final basis set = -135.1504993619 + Total energy in the final basis set = -135.1504993619 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.524 -0.980 -0.822 -0.695 -0.569 -0.506 + -0.487 -0.465 -0.424 -0.395 -0.298 + -- Virtual -- + 0.066 0.105 0.110 0.122 0.152 0.162 0.173 0.220 + 0.259 0.292 0.302 0.355 0.364 0.371 0.434 0.455 + 0.473 0.483 0.504 0.508 0.528 0.534 0.554 0.586 + 0.595 0.623 0.642 0.659 0.747 0.806 0.810 0.850 + 0.880 0.963 0.973 1.017 1.020 1.051 1.094 1.107 + 1.118 1.157 1.180 1.196 1.205 1.220 1.261 1.290 + 1.325 1.331 1.367 1.379 1.400 1.441 1.454 1.503 + 1.559 1.570 1.604 1.630 1.699 1.737 1.843 1.869 + 2.248 2.284 2.297 2.340 2.415 2.438 2.505 2.543 + 2.587 2.648 2.670 2.680 2.784 2.813 2.827 2.845 + 2.879 2.916 2.935 2.988 2.995 3.048 3.070 3.095 + 3.096 3.114 3.161 3.183 3.218 3.246 3.271 3.285 + 3.311 3.347 3.368 3.395 3.431 3.439 3.467 3.506 + 3.515 3.529 3.534 3.597 3.654 3.684 3.690 3.737 + 3.751 3.763 3.807 3.820 3.876 3.886 3.928 3.942 + 3.952 3.968 4.008 4.023 4.048 4.074 4.104 4.141 + 4.155 4.180 4.194 4.235 4.276 4.302 4.326 4.353 + 4.376 4.430 4.469 4.701 4.703 4.740 4.771 4.783 + 4.834 4.850 4.904 4.935 5.007 5.031 5.098 5.148 + 5.175 5.231 5.267 5.305 5.323 5.362 5.387 5.435 + 5.500 5.538 5.697 5.762 5.770 5.798 5.819 5.902 + 6.008 6.098 6.178 6.687 11.997 12.859 13.424 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.524 -0.980 -0.822 -0.695 -0.569 -0.506 + -0.487 -0.465 -0.424 -0.395 -0.298 + -- Virtual -- + 0.066 0.105 0.110 0.122 0.152 0.162 0.173 0.220 + 0.259 0.292 0.302 0.355 0.364 0.371 0.434 0.455 + 0.473 0.483 0.504 0.508 0.528 0.534 0.554 0.586 + 0.595 0.623 0.642 0.659 0.747 0.806 0.810 0.850 + 0.880 0.963 0.973 1.017 1.020 1.051 1.094 1.107 + 1.118 1.157 1.180 1.196 1.205 1.220 1.261 1.290 + 1.325 1.331 1.367 1.379 1.400 1.441 1.454 1.503 + 1.559 1.570 1.604 1.630 1.699 1.737 1.843 1.869 + 2.248 2.284 2.297 2.340 2.415 2.438 2.505 2.543 + 2.587 2.648 2.670 2.680 2.784 2.813 2.827 2.845 + 2.879 2.916 2.935 2.988 2.995 3.048 3.070 3.095 + 3.096 3.114 3.161 3.183 3.218 3.246 3.271 3.285 + 3.311 3.347 3.368 3.395 3.431 3.439 3.467 3.506 + 3.515 3.529 3.534 3.597 3.654 3.684 3.690 3.737 + 3.751 3.763 3.807 3.820 3.876 3.886 3.928 3.942 + 3.952 3.968 4.008 4.023 4.048 4.074 4.104 4.141 + 4.155 4.180 4.194 4.235 4.276 4.302 4.326 4.353 + 4.376 4.430 4.469 4.701 4.703 4.740 4.771 4.783 + 4.834 4.850 4.904 4.935 5.007 5.031 5.098 5.148 + 5.175 5.231 5.267 5.305 5.323 5.362 5.387 5.435 + 5.500 5.538 5.697 5.762 5.770 5.798 5.819 5.902 + 6.008 6.098 6.178 6.687 11.997 12.859 13.424 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.311883 0.000000 + 2 C -0.120633 0.000000 + 3 N -0.435569 0.000000 + 4 H 0.098028 0.000000 + 5 H 0.097548 0.000000 + 6 H 0.101620 0.000000 + 7 H 0.112448 0.000000 + 8 H 0.105035 0.000000 + 9 H 0.173328 0.000000 + 10 H 0.180078 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7932 Y -0.7344 Z 0.4109 + Tot 1.1564 + Quadrupole Moments (Debye-Ang) + XX -23.5430 XY 1.9705 YY -20.1319 + XZ -1.0535 YZ 0.4254 ZZ -19.4701 + Octopole Moments (Debye-Ang^2) + XXX 1.7012 XXY -2.4998 XYY -2.5397 + YYY -0.2765 XXZ 2.9269 XYZ -0.2630 + YYZ -0.1495 XZZ -3.2011 YZZ -1.2660 + ZZZ 2.0377 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.9349 XXXY 9.6597 XXYY -39.0577 + XYYY 3.2971 YYYY -62.4764 XXXZ -4.1623 + XXYZ -0.1085 XYYZ 0.9215 YYYZ -0.0830 + XXZZ -34.9859 XYZZ 1.4626 YYZZ -14.7025 + XZZZ -0.9123 YZZZ -0.2606 ZZZZ -38.1672 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0018792 0.0098973 0.0011775 0.0002275 -0.0000875 0.0006780 + 2 -0.0014641 -0.0067388 -0.0018174 -0.0001388 0.0002544 -0.0005732 + 3 0.0032335 -0.0065991 0.0004576 0.0002141 -0.0001240 0.0000348 + 7 8 9 10 + 1 -0.0080743 -0.0027503 -0.0001003 -0.0028472 + 2 0.0042066 0.0015356 0.0005537 0.0041821 + 3 0.0056148 -0.0027485 -0.0033697 0.0032863 + Max gradient component = 9.897E-03 + RMS gradient = 3.600E-03 + Gradient time: CPU 6.03 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2621132328 -0.2699135846 -0.0295793198 + 2 C -0.0229861963 0.5484048350 -0.0133721805 + 3 N -1.2728461923 -0.2070339414 -0.0589075542 + 4 H 2.1458031419 0.3671055330 0.0076324302 + 5 H 1.3201055365 -0.8680663282 -0.9397962464 + 6 H 1.2967128715 -0.9495246766 0.8225526762 + 7 H -0.0850933130 1.3001023665 -0.8023337456 + 8 H -0.0728076874 1.1537694581 0.8919585626 + 9 H -1.2332819821 -0.9646483836 -0.7295077087 + 10 H -1.5337225583 -0.5617977451 0.8517108267 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150499362 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -150.149 -150.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.964186 0.045003 0.060071 0.069985 0.080064 0.082567 + 0.083564 0.124503 0.144787 0.160000 0.164323 0.227851 + 0.306139 0.346563 0.347313 0.347575 0.348132 0.349094 + 0.368177 0.455977 0.460931 1.041818 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003051 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00075304 + Step Taken. Stepsize is 0.073516 + + Maximum Tolerance Cnvgd? + Gradient 0.005753 0.000300 NO + Displacement 0.030299 0.001200 NO + Energy change 0.001770 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.088288 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2533550110 -0.2661431395 -0.0337681745 + 2 C -0.0263925213 0.5530387004 -0.0113500973 + 3 N -1.2686827491 -0.2145922216 -0.0602583882 + 4 H 2.1380270604 0.3691417910 0.0064526281 + 5 H 1.3107164008 -0.8617247684 -0.9457212741 + 6 H 1.2826021062 -0.9475025199 0.8166574281 + 7 H -0.0604563343 1.3036656636 -0.8040394579 + 8 H -0.0669562175 1.1531793135 0.8995639734 + 9 H -1.2177625846 -0.9821528663 -0.7164959993 + 10 H -1.5404533185 -0.5585124200 0.8493171023 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9457495052 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519643 + N ( 3) 2.522704 1.461141 + H ( 4) 1.089885 2.172291 3.457003 + H ( 5) 1.090718 2.159274 2.802878 1.762416 + H ( 6) 1.090105 2.156545 2.795567 1.766843 1.764689 + H ( 7) 2.187171 1.092226 2.078011 2.522610 2.566925 3.081919 + H ( 8) 2.151466 1.091595 2.058204 2.504858 3.059885 2.498208 + H ( 9) 2.661806 2.067222 1.011133 3.689170 2.541703 2.933187 + H ( 10) 2.944603 2.066077 1.009687 3.886152 3.382790 2.849916 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.710249 + H ( 9) 2.563589 2.914730 + H ( 10) 2.896841 2.259116 1.653896 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000028 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17775 function pairs ( 22255 Cartesian) + Smallest overlap matrix eigenvalue = 8.60E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0856490448 3.49E-02 + 2 -134.9354237929 1.34E-02 + 3 -135.0990648115 3.99E-03 + 4 -135.1209698326 2.88E-03 + 5 -135.1507099323 2.80E-04 + 6 -135.1509923196 5.93E-05 + 7 -135.1510074524 8.90E-06 + 8 -135.1510078136 3.06E-06 + 9 -135.1510078501 8.63E-07 + 10 -135.1510078538 1.53E-07 + 11 -135.1510078541 4.06E-08 + 12 -135.1510078541 7.92E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 25.75 s + SCF energy in the final basis set = -135.1510078541 + Total energy in the final basis set = -135.1510078541 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.523 -0.981 -0.823 -0.694 -0.569 -0.508 + -0.488 -0.463 -0.424 -0.396 -0.298 + -- Virtual -- + 0.067 0.105 0.109 0.123 0.152 0.162 0.173 0.221 + 0.258 0.292 0.304 0.356 0.364 0.370 0.435 0.456 + 0.472 0.482 0.504 0.509 0.529 0.535 0.555 0.586 + 0.596 0.623 0.641 0.660 0.745 0.807 0.814 0.852 + 0.879 0.964 0.974 1.015 1.023 1.051 1.095 1.110 + 1.122 1.157 1.181 1.193 1.206 1.222 1.258 1.286 + 1.325 1.331 1.362 1.378 1.399 1.442 1.458 1.505 + 1.556 1.568 1.604 1.631 1.696 1.740 1.851 1.868 + 2.245 2.289 2.301 2.344 2.420 2.441 2.507 2.542 + 2.585 2.648 2.666 2.681 2.785 2.813 2.827 2.847 + 2.878 2.917 2.936 2.990 2.998 3.054 3.073 3.095 + 3.098 3.113 3.161 3.175 3.218 3.246 3.269 3.281 + 3.313 3.350 3.372 3.394 3.431 3.440 3.469 3.509 + 3.515 3.527 3.534 3.599 3.650 3.689 3.695 3.743 + 3.755 3.773 3.809 3.821 3.873 3.887 3.930 3.940 + 3.952 3.970 4.009 4.022 4.044 4.077 4.101 4.143 + 4.163 4.182 4.198 4.237 4.271 4.303 4.326 4.355 + 4.380 4.434 4.470 4.697 4.706 4.739 4.770 4.793 + 4.833 4.853 4.904 4.924 5.002 5.026 5.100 5.150 + 5.181 5.245 5.270 5.310 5.323 5.369 5.395 5.444 + 5.508 5.535 5.699 5.760 5.770 5.801 5.820 5.906 + 6.006 6.100 6.170 6.693 12.004 12.881 13.461 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.523 -0.981 -0.823 -0.694 -0.569 -0.508 + -0.488 -0.463 -0.424 -0.396 -0.298 + -- Virtual -- + 0.067 0.105 0.109 0.123 0.152 0.162 0.173 0.221 + 0.258 0.292 0.304 0.356 0.364 0.370 0.435 0.456 + 0.472 0.482 0.504 0.509 0.529 0.535 0.555 0.586 + 0.596 0.623 0.641 0.660 0.745 0.807 0.814 0.852 + 0.879 0.964 0.974 1.015 1.023 1.051 1.095 1.110 + 1.122 1.157 1.181 1.193 1.206 1.222 1.258 1.286 + 1.325 1.331 1.362 1.378 1.399 1.442 1.458 1.505 + 1.556 1.568 1.604 1.631 1.696 1.740 1.851 1.868 + 2.245 2.289 2.301 2.344 2.420 2.441 2.507 2.542 + 2.585 2.648 2.666 2.681 2.785 2.813 2.827 2.847 + 2.878 2.917 2.936 2.990 2.998 3.054 3.073 3.095 + 3.098 3.113 3.161 3.175 3.218 3.246 3.269 3.281 + 3.313 3.350 3.372 3.394 3.431 3.440 3.469 3.509 + 3.515 3.527 3.534 3.599 3.650 3.689 3.695 3.743 + 3.755 3.773 3.809 3.821 3.873 3.887 3.930 3.940 + 3.952 3.970 4.009 4.022 4.044 4.077 4.101 4.143 + 4.163 4.182 4.198 4.237 4.271 4.303 4.326 4.355 + 4.380 4.434 4.470 4.697 4.706 4.739 4.770 4.793 + 4.833 4.853 4.904 4.924 5.002 5.026 5.100 5.150 + 5.181 5.245 5.270 5.310 5.323 5.369 5.395 5.444 + 5.508 5.535 5.699 5.760 5.770 5.801 5.820 5.906 + 6.006 6.100 6.170 6.693 12.004 12.881 13.461 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.312356 0.000000 + 2 C -0.116460 0.000000 + 3 N -0.434639 0.000000 + 4 H 0.097120 0.000000 + 5 H 0.097480 0.000000 + 6 H 0.101165 0.000000 + 7 H 0.109791 0.000000 + 8 H 0.104316 0.000000 + 9 H 0.173270 0.000000 + 10 H 0.180313 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7895 Y -0.7251 Z 0.4349 + Tot 1.1568 + Quadrupole Moments (Debye-Ang) + XX -23.5645 XY 1.9976 YY -20.0984 + XZ -1.1463 YZ 0.4439 ZZ -19.4891 + Octopole Moments (Debye-Ang^2) + XXX 1.6482 XXY -2.4331 XYY -2.5235 + YYY -0.3790 XXZ 3.0754 XYZ -0.2563 + YYZ -0.1565 XZZ -3.0954 YZZ -1.2212 + ZZZ 2.1266 + Hexadecapole Moments (Debye-Ang^3) + XXXX -192.3610 XXXY 9.1426 XXYY -38.8206 + XYYY 3.0935 YYYY -62.7203 XXXZ -4.2913 + XXYZ -0.1498 XYYZ 0.9460 YYYZ -0.0882 + XXZZ -34.8148 XYZZ 1.3547 YYZZ -14.7495 + XZZZ -0.8380 YZZZ -0.3183 ZZZZ -38.1881 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001949 0.0077844 0.0016275 -0.0000912 0.0000442 -0.0000631 + 2 -0.0001942 -0.0055682 -0.0050002 0.0000173 0.0001702 -0.0000827 + 3 0.0018230 -0.0061184 0.0017442 0.0002037 -0.0000884 -0.0000374 + 7 8 9 10 + 1 -0.0043339 -0.0014223 -0.0005909 -0.0027597 + 2 0.0041178 0.0018109 0.0008367 0.0038924 + 3 0.0045276 -0.0013741 -0.0022119 0.0015317 + Max gradient component = 7.784E-03 + RMS gradient = 2.931E-03 + Gradient time: CPU 6.09 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2533550110 -0.2661431395 -0.0337681745 + 2 C -0.0263925213 0.5530387004 -0.0113500973 + 3 N -1.2686827491 -0.2145922216 -0.0602583882 + 4 H 2.1380270604 0.3691417910 0.0064526281 + 5 H 1.3107164008 -0.8617247684 -0.9457212741 + 6 H 1.2826021062 -0.9475025199 0.8166574281 + 7 H -0.0604563343 1.3036656636 -0.8040394579 + 8 H -0.0669562175 1.1531793135 0.8995639734 + 9 H -1.2177625846 -0.9821528663 -0.7164959993 + 10 H -1.5404533185 -0.5585124200 0.8493171023 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151007854 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -150.000 -150.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.953555 0.036910 0.045176 0.069748 0.077008 0.082623 + 0.083564 0.107078 0.137970 0.159944 0.160000 0.165484 + 0.228374 0.320394 0.346278 0.347313 0.347582 0.348112 + 0.350045 0.384130 0.455652 0.459106 1.057411 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000007 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00053974 + Step Taken. Stepsize is 0.114885 + + Maximum Tolerance Cnvgd? + Gradient 0.002394 0.000300 NO + Displacement 0.056798 0.001200 NO + Energy change -0.000508 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.114020 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2449611246 -0.2627267368 -0.0379703893 + 2 C -0.0347729636 0.5584589600 -0.0056964852 + 3 N -1.2668134427 -0.2167224120 -0.0665703587 + 4 H 2.1313887598 0.3703937600 0.0031645220 + 5 H 1.2988063508 -0.8529754801 -0.9535587907 + 6 H 1.2765392818 -0.9499315003 0.8077043756 + 7 H -0.0375403685 1.3012741130 -0.8075322131 + 8 H -0.0661220841 1.1470528476 0.9132603178 + 9 H -1.1890243311 -1.0028733404 -0.6953898607 + 10 H -1.5534254737 -0.5435526782 0.8429466229 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0723109394 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520890 + N ( 3) 2.512359 1.456892 + H ( 4) 1.090086 2.174328 3.449253 + H ( 5) 1.090686 2.160792 2.788184 1.762142 + H ( 6) 1.090144 2.157870 2.787579 1.766723 1.764070 + H ( 7) 2.164055 1.093034 2.089127 2.495600 2.539279 3.066549 + H ( 8) 2.147384 1.091745 2.064367 2.502105 3.057476 2.492233 + H ( 9) 2.627604 2.060517 1.009702 3.660462 2.505678 2.888096 + H ( 10) 2.947176 2.059352 1.008060 3.888237 3.385026 2.859211 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.727926 + H ( 9) 2.578291 2.910472 + H ( 10) 2.902649 2.252812 1.646282 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000028 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17775 function pairs ( 22255 Cartesian) + Smallest overlap matrix eigenvalue = 8.37E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0928956337 3.50E-02 + 2 -134.9361378952 1.34E-02 + 3 -135.0994933493 3.98E-03 + 4 -135.1213594625 2.88E-03 + 5 -135.1510384674 2.76E-04 + 6 -135.1513125273 5.94E-05 + 7 -135.1513276946 8.84E-06 + 8 -135.1513280549 2.92E-06 + 9 -135.1513280882 8.71E-07 + 10 -135.1513280918 1.60E-07 + 11 -135.1513280920 4.06E-08 + 12 -135.1513280921 7.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 25.69 s + SCF energy in the final basis set = -135.1513280921 + Total energy in the final basis set = -135.1513280921 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.523 -0.983 -0.823 -0.694 -0.570 -0.509 + -0.489 -0.462 -0.423 -0.398 -0.298 + -- Virtual -- + 0.067 0.105 0.109 0.124 0.151 0.162 0.173 0.222 + 0.258 0.292 0.305 0.356 0.364 0.370 0.435 0.456 + 0.471 0.481 0.503 0.510 0.529 0.535 0.556 0.587 + 0.595 0.621 0.640 0.659 0.745 0.806 0.817 0.854 + 0.879 0.968 0.974 1.012 1.026 1.051 1.096 1.113 + 1.126 1.156 1.181 1.189 1.208 1.222 1.258 1.282 + 1.324 1.331 1.357 1.377 1.399 1.443 1.463 1.508 + 1.550 1.566 1.605 1.631 1.694 1.744 1.858 1.866 + 2.243 2.292 2.304 2.350 2.424 2.440 2.507 2.541 + 2.581 2.647 2.660 2.683 2.789 2.810 2.828 2.850 + 2.878 2.918 2.938 2.993 2.998 3.057 3.077 3.094 + 3.099 3.113 3.158 3.169 3.216 3.243 3.268 3.279 + 3.316 3.354 3.377 3.395 3.431 3.443 3.468 3.511 + 3.513 3.522 3.534 3.603 3.647 3.691 3.704 3.746 + 3.756 3.782 3.812 3.824 3.868 3.887 3.929 3.936 + 3.952 3.973 4.008 4.022 4.039 4.082 4.097 4.140 + 4.165 4.191 4.200 4.239 4.265 4.302 4.322 4.358 + 4.384 4.437 4.475 4.694 4.717 4.735 4.770 4.808 + 4.829 4.856 4.904 4.919 4.998 5.027 5.106 5.149 + 5.191 5.256 5.273 5.313 5.321 5.371 5.399 5.453 + 5.508 5.535 5.702 5.762 5.771 5.803 5.820 5.909 + 6.007 6.099 6.170 6.704 12.009 12.921 13.474 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.523 -0.983 -0.823 -0.694 -0.570 -0.509 + -0.489 -0.462 -0.423 -0.398 -0.298 + -- Virtual -- + 0.067 0.105 0.109 0.124 0.151 0.162 0.173 0.222 + 0.258 0.292 0.305 0.356 0.364 0.370 0.435 0.456 + 0.471 0.481 0.503 0.510 0.529 0.535 0.556 0.587 + 0.595 0.621 0.640 0.659 0.745 0.806 0.817 0.854 + 0.879 0.968 0.974 1.012 1.026 1.051 1.096 1.113 + 1.126 1.156 1.181 1.189 1.208 1.222 1.258 1.282 + 1.324 1.331 1.357 1.377 1.399 1.443 1.463 1.508 + 1.550 1.566 1.605 1.631 1.694 1.744 1.858 1.866 + 2.243 2.292 2.304 2.350 2.424 2.440 2.507 2.541 + 2.581 2.647 2.660 2.683 2.789 2.810 2.828 2.850 + 2.878 2.918 2.938 2.993 2.998 3.057 3.077 3.094 + 3.099 3.113 3.158 3.169 3.216 3.243 3.268 3.279 + 3.316 3.354 3.377 3.395 3.431 3.443 3.468 3.511 + 3.513 3.522 3.534 3.603 3.647 3.691 3.704 3.746 + 3.756 3.782 3.812 3.824 3.868 3.887 3.929 3.936 + 3.952 3.973 4.008 4.022 4.039 4.082 4.097 4.140 + 4.165 4.191 4.200 4.239 4.265 4.302 4.322 4.358 + 4.384 4.437 4.475 4.694 4.717 4.735 4.770 4.808 + 4.829 4.856 4.904 4.919 4.998 5.027 5.106 5.149 + 5.191 5.256 5.273 5.313 5.321 5.371 5.399 5.453 + 5.508 5.535 5.702 5.762 5.771 5.803 5.820 5.909 + 6.007 6.099 6.170 6.704 12.009 12.921 13.474 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.315156 0.000000 + 2 C -0.112196 0.000000 + 3 N -0.429639 0.000000 + 4 H 0.096794 0.000000 + 5 H 0.097467 0.000000 + 6 H 0.101002 0.000000 + 7 H 0.106417 0.000000 + 8 H 0.103701 0.000000 + 9 H 0.172260 0.000000 + 10 H 0.179349 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7908 Y -0.7264 Z 0.4833 + Tot 1.1776 + Quadrupole Moments (Debye-Ang) + XX -23.5935 XY 1.9901 YY -20.0903 + XZ -1.2946 YZ 0.4734 ZZ -19.5341 + Octopole Moments (Debye-Ang^2) + XXX 1.7375 XXY -2.3316 XYY -2.4611 + YYY -0.6555 XXZ 3.3599 XYZ -0.2591 + YYZ -0.1458 XZZ -2.9081 YZZ -1.1496 + ZZZ 2.2630 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.0117 XXXY 8.7484 XXYY -38.6698 + XYYY 3.1154 YYYY -62.9008 XXXZ -4.6863 + XXYZ -0.2373 XYYZ 0.9563 YYYZ -0.1231 + XXZZ -34.7838 XYZZ 1.2601 YYZZ -14.8074 + XZZZ -0.8694 YZZZ -0.4211 ZZZZ -38.2484 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0008378 0.0012035 0.0033974 0.0000356 0.0002143 -0.0002970 + 2 0.0005429 -0.0040634 -0.0055968 0.0000178 0.0000457 0.0001240 + 3 0.0000620 -0.0039054 0.0020277 0.0002294 0.0000568 -0.0000962 + 7 8 9 10 + 1 -0.0010004 -0.0002449 -0.0004681 -0.0020027 + 2 0.0028657 0.0009619 0.0013334 0.0037687 + 3 0.0024251 0.0000874 -0.0006645 -0.0002222 + Max gradient component = 5.597E-03 + RMS gradient = 1.985E-03 + Gradient time: CPU 6.11 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2449611246 -0.2627267368 -0.0379703893 + 2 C -0.0347729636 0.5584589600 -0.0056964852 + 3 N -1.2668134427 -0.2167224120 -0.0665703587 + 4 H 2.1313887598 0.3703937600 0.0031645220 + 5 H 1.2988063508 -0.8529754801 -0.9535587907 + 6 H 1.2765392818 -0.9499315003 0.8077043756 + 7 H -0.0375403685 1.3012741130 -0.8075322131 + 8 H -0.0661220841 1.1470528476 0.9132603178 + 9 H -1.1890243311 -1.0028733404 -0.6953898607 + 10 H -1.5534254737 -0.5435526782 0.8429466229 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151328092 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -150.000 -150.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.941235 0.025082 0.045203 0.069903 0.077960 0.082635 + 0.083583 0.114439 0.141865 0.159910 0.160000 0.160533 + 0.166990 0.230764 0.324718 0.346468 0.347316 0.347582 + 0.348171 0.355183 0.385458 0.456118 0.467853 1.078635 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000053 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00008288 + Step Taken. Stepsize is 0.051649 + + Maximum Tolerance Cnvgd? + Gradient 0.001524 0.000300 NO + Displacement 0.034311 0.001200 NO + Energy change -0.000320 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.044922 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2437815134 -0.2623487713 -0.0383964503 + 2 C -0.0367394222 0.5611757540 -0.0027680169 + 3 N -1.2684248029 -0.2149390551 -0.0713615458 + 4 H 2.1305122251 0.3703736482 0.0007695365 + 5 H 1.2935924098 -0.8501025110 -0.9558869487 + 6 H 1.2790304019 -0.9521916058 0.8053269499 + 7 H -0.0338447510 1.3002052704 -0.8079128063 + 8 H -0.0655401584 1.1446528623 0.9184770270 + 9 H -1.1773067572 -1.0112016448 -0.6865240674 + 10 H -1.5610638054 -0.5372264141 0.8386340624 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0490745216 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522891 + N ( 3) 2.512870 1.457432 + H ( 4) 1.090029 2.175637 3.449720 + H ( 5) 1.090745 2.161001 2.783837 1.762154 + H ( 6) 1.090410 2.162070 2.793144 1.766780 1.764230 + H ( 7) 2.160106 1.092900 2.088626 2.490581 2.531365 3.065856 + H ( 8) 2.146994 1.090856 2.067656 2.502867 3.056065 2.493477 + H ( 9) 2.615821 2.059317 1.010327 3.650040 2.490753 2.874490 + H ( 10) 2.951592 2.058643 1.008761 3.892748 3.386334 2.870443 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.733673 + H ( 9) 2.581636 2.908567 + H ( 10) 2.901667 2.252040 1.642568 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000028 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17775 function pairs ( 22255 Cartesian) + Smallest overlap matrix eigenvalue = 8.30E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0903000457 3.49E-02 + 2 -134.9358920624 1.34E-02 + 3 -135.0995346205 3.98E-03 + 4 -135.1214149634 2.88E-03 + 5 -135.1510915998 2.78E-04 + 6 -135.1513704859 5.93E-05 + 7 -135.1513856047 8.85E-06 + 8 -135.1513859665 2.90E-06 + 9 -135.1513859993 8.76E-07 + 10 -135.1513860030 1.63E-07 + 11 -135.1513860032 4.07E-08 + 12 -135.1513860032 7.59E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.41 s wall 25.65 s + SCF energy in the final basis set = -135.1513860032 + Total energy in the final basis set = -135.1513860032 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.523 -0.983 -0.823 -0.694 -0.570 -0.508 + -0.490 -0.461 -0.423 -0.399 -0.298 + -- Virtual -- + 0.067 0.105 0.109 0.124 0.151 0.162 0.172 0.222 + 0.258 0.292 0.306 0.357 0.363 0.370 0.434 0.456 + 0.471 0.481 0.503 0.510 0.528 0.535 0.555 0.587 + 0.595 0.620 0.639 0.658 0.745 0.805 0.818 0.854 + 0.880 0.969 0.974 1.011 1.026 1.051 1.097 1.114 + 1.127 1.155 1.181 1.187 1.208 1.220 1.258 1.281 + 1.323 1.329 1.356 1.376 1.398 1.443 1.464 1.509 + 1.547 1.566 1.605 1.632 1.693 1.745 1.858 1.866 + 2.241 2.292 2.305 2.352 2.424 2.439 2.504 2.540 + 2.580 2.645 2.658 2.683 2.790 2.807 2.829 2.850 + 2.878 2.918 2.938 2.993 2.998 3.057 3.078 3.093 + 3.099 3.113 3.156 3.168 3.215 3.241 3.269 3.280 + 3.316 3.355 3.378 3.395 3.430 3.444 3.465 3.511 + 3.512 3.519 3.533 3.602 3.644 3.691 3.705 3.745 + 3.755 3.782 3.814 3.825 3.864 3.886 3.927 3.936 + 3.952 3.975 4.005 4.023 4.037 4.083 4.095 4.137 + 4.162 4.192 4.200 4.239 4.262 4.302 4.319 4.358 + 4.384 4.437 4.477 4.694 4.720 4.732 4.771 4.810 + 4.828 4.854 4.902 4.922 4.996 5.029 5.108 5.148 + 5.193 5.257 5.273 5.312 5.320 5.370 5.397 5.452 + 5.505 5.536 5.697 5.760 5.769 5.802 5.819 5.906 + 6.005 6.092 6.165 6.707 12.003 12.909 13.461 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.523 -0.983 -0.823 -0.694 -0.570 -0.508 + -0.490 -0.461 -0.423 -0.399 -0.298 + -- Virtual -- + 0.067 0.105 0.109 0.124 0.151 0.162 0.172 0.222 + 0.258 0.292 0.306 0.357 0.363 0.370 0.434 0.456 + 0.471 0.481 0.503 0.510 0.528 0.535 0.555 0.587 + 0.595 0.620 0.639 0.658 0.745 0.805 0.818 0.854 + 0.880 0.969 0.974 1.011 1.026 1.051 1.097 1.114 + 1.127 1.155 1.181 1.187 1.208 1.220 1.258 1.281 + 1.323 1.329 1.356 1.376 1.398 1.443 1.464 1.509 + 1.547 1.566 1.605 1.632 1.693 1.745 1.858 1.866 + 2.241 2.292 2.305 2.352 2.424 2.439 2.504 2.540 + 2.580 2.645 2.658 2.683 2.790 2.807 2.829 2.850 + 2.878 2.918 2.938 2.993 2.998 3.057 3.078 3.093 + 3.099 3.113 3.156 3.168 3.215 3.241 3.269 3.280 + 3.316 3.355 3.378 3.395 3.430 3.444 3.465 3.511 + 3.512 3.519 3.533 3.602 3.644 3.691 3.705 3.745 + 3.755 3.782 3.814 3.825 3.864 3.886 3.927 3.936 + 3.952 3.975 4.005 4.023 4.037 4.083 4.095 4.137 + 4.162 4.192 4.200 4.239 4.262 4.302 4.319 4.358 + 4.384 4.437 4.477 4.694 4.720 4.732 4.771 4.810 + 4.828 4.854 4.902 4.922 4.996 5.029 5.108 5.148 + 5.193 5.257 5.273 5.312 5.320 5.370 5.397 5.452 + 5.505 5.536 5.697 5.760 5.769 5.802 5.819 5.906 + 6.005 6.092 6.165 6.707 12.003 12.909 13.461 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.316600 0.000000 + 2 C -0.111494 0.000000 + 3 N -0.427602 0.000000 + 4 H 0.097096 0.000000 + 5 H 0.097491 0.000000 + 6 H 0.101334 0.000000 + 7 H 0.105892 0.000000 + 8 H 0.103929 0.000000 + 9 H 0.171509 0.000000 + 10 H 0.178445 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8035 Y -0.7291 Z 0.5076 + Tot 1.1979 + Quadrupole Moments (Debye-Ang) + XX -23.6121 XY 1.9786 YY -20.0800 + XZ -1.3537 YZ 0.4792 ZZ -19.5667 + Octopole Moments (Debye-Ang^2) + XXX 1.8298 XXY -2.3054 XYY -2.4351 + YYY -0.7862 XXZ 3.5005 XYZ -0.2613 + YYZ -0.1337 XZZ -2.8123 YZZ -1.1231 + ZZZ 2.3231 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.0006 XXXY 8.6973 XXYY -38.6972 + XYYY 3.1797 YYYY -62.9506 XXXZ -4.9593 + XXYZ -0.2906 XYYZ 0.9440 YYYZ -0.1574 + XXZZ -34.8819 XYZZ 1.2287 YYZZ -14.8288 + XZZZ -0.9613 YZZZ -0.4746 ZZZZ -38.2842 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002006 -0.0003120 0.0033230 0.0000306 0.0001163 -0.0001256 + 2 0.0003766 -0.0023951 -0.0045299 0.0000064 0.0000287 -0.0000402 + 3 -0.0001068 -0.0026857 0.0012183 0.0002176 0.0000154 -0.0000258 + 7 8 9 10 + 1 -0.0006968 0.0001835 -0.0003660 -0.0019524 + 2 0.0022000 0.0003729 0.0007263 0.0032542 + 3 0.0017596 0.0001242 -0.0004266 -0.0000902 + Max gradient component = 4.530E-03 + RMS gradient = 1.530E-03 + Gradient time: CPU 6.10 s wall 6.57 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2437815134 -0.2623487713 -0.0383964503 + 2 C -0.0367394222 0.5611757540 -0.0027680169 + 3 N -1.2684248029 -0.2149390551 -0.0713615458 + 4 H 2.1305122251 0.3703736482 0.0007695365 + 5 H 1.2935924098 -0.8501025110 -0.9558869487 + 6 H 1.2790304019 -0.9521916058 0.8053269499 + 7 H -0.0338447510 1.3002052704 -0.8079128063 + 8 H -0.0655401584 1.1446528623 0.9184770270 + 9 H -1.1773067572 -1.0112016448 -0.6865240674 + 10 H -1.5610638054 -0.5372264141 0.8386340624 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151386003 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -150.000 -150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015962 0.045436 0.070724 0.079073 0.082582 0.083541 + 0.115112 0.138699 0.159736 0.159996 0.160000 0.162200 + 0.165521 0.229266 0.318452 0.346060 0.347332 0.347398 + 0.348076 0.348603 0.387211 0.455634 0.457497 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004611 + Step Taken. Stepsize is 0.045510 + + Maximum Tolerance Cnvgd? + Gradient 0.000921 0.000300 NO + Displacement 0.033242 0.001200 NO + Energy change -0.000058 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.035935 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2431019087 -0.2628465717 -0.0386540161 + 2 C -0.0369070403 0.5631824536 -0.0007815857 + 3 N -1.2706381036 -0.2120092248 -0.0762818245 + 4 H 2.1301206568 0.3694653004 -0.0018048501 + 5 H 1.2894575822 -0.8490497026 -0.9573131144 + 6 H 1.2805361647 -0.9537751092 0.8041354250 + 7 H -0.0337598880 1.3004437576 -0.8069753223 + 8 H -0.0665579721 1.1424770798 0.9221182545 + 9 H -1.1664627530 -1.0170694686 -0.6789603084 + 10 H -1.5648937022 -0.5324209817 0.8348750825 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0231577476 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523870 + N ( 3) 2.514536 1.459012 + H ( 4) 1.089944 2.175669 3.450916 + H ( 5) 1.090742 2.160693 2.781389 1.761956 + H ( 6) 1.090448 2.164419 2.798900 1.767003 1.764582 + H ( 7) 2.159762 1.092480 2.085976 2.489458 2.528602 3.066685 + H ( 8) 2.147842 1.090048 2.069117 2.505310 3.055686 2.494565 + H ( 9) 2.604774 2.057430 1.011037 3.639846 2.477349 2.862059 + H ( 10) 2.953060 2.057526 1.009682 3.894427 3.385190 2.876622 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.736604 + H ( 9) 2.582687 2.904632 + H ( 10) 2.898178 2.248979 1.638697 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000028 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17775 function pairs ( 22255 Cartesian) + Smallest overlap matrix eigenvalue = 8.23E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0877813922 3.49E-02 + 2 -134.9356144731 1.34E-02 + 3 -135.0995618123 3.98E-03 + 4 -135.1214540680 2.88E-03 + 5 -135.1511138111 2.81E-04 + 6 -135.1513991263 5.92E-05 + 7 -135.1514141949 8.89E-06 + 8 -135.1514145592 2.92E-06 + 9 -135.1514145924 8.78E-07 + 10 -135.1514145961 1.65E-07 + 11 -135.1514145963 4.05E-08 + 12 -135.1514145963 7.51E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 26.54 s + SCF energy in the final basis set = -135.1514145963 + Total energy in the final basis set = -135.1514145963 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.823 -0.694 -0.569 -0.508 + -0.490 -0.461 -0.423 -0.399 -0.299 + -- Virtual -- + 0.066 0.105 0.109 0.124 0.151 0.162 0.172 0.222 + 0.258 0.292 0.306 0.356 0.363 0.369 0.434 0.457 + 0.471 0.481 0.503 0.509 0.528 0.535 0.555 0.587 + 0.595 0.619 0.638 0.657 0.745 0.803 0.818 0.855 + 0.880 0.971 0.974 1.010 1.027 1.050 1.097 1.114 + 1.127 1.154 1.179 1.186 1.209 1.219 1.260 1.280 + 1.323 1.328 1.355 1.376 1.398 1.443 1.463 1.510 + 1.545 1.565 1.606 1.632 1.691 1.746 1.857 1.866 + 2.241 2.291 2.305 2.353 2.423 2.438 2.501 2.539 + 2.580 2.645 2.657 2.682 2.791 2.804 2.829 2.849 + 2.878 2.918 2.938 2.992 2.998 3.056 3.078 3.093 + 3.099 3.114 3.155 3.169 3.214 3.239 3.269 3.282 + 3.315 3.357 3.378 3.396 3.430 3.444 3.462 3.510 + 3.512 3.517 3.532 3.602 3.641 3.690 3.704 3.745 + 3.755 3.781 3.815 3.824 3.862 3.885 3.928 3.937 + 3.952 3.976 4.004 4.023 4.035 4.084 4.093 4.134 + 4.159 4.193 4.199 4.238 4.259 4.302 4.315 4.357 + 4.385 4.437 4.480 4.694 4.722 4.729 4.773 4.811 + 4.828 4.853 4.902 4.926 4.997 5.033 5.109 5.148 + 5.195 5.258 5.272 5.310 5.320 5.368 5.394 5.451 + 5.503 5.538 5.690 5.761 5.765 5.800 5.819 5.903 + 6.004 6.083 6.161 6.710 11.997 12.886 13.453 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.823 -0.694 -0.569 -0.508 + -0.490 -0.461 -0.423 -0.399 -0.299 + -- Virtual -- + 0.066 0.105 0.109 0.124 0.151 0.162 0.172 0.222 + 0.258 0.292 0.306 0.356 0.363 0.369 0.434 0.457 + 0.471 0.481 0.503 0.509 0.528 0.535 0.555 0.587 + 0.595 0.619 0.638 0.657 0.745 0.803 0.818 0.855 + 0.880 0.971 0.974 1.010 1.027 1.050 1.097 1.114 + 1.127 1.154 1.179 1.186 1.209 1.219 1.260 1.280 + 1.323 1.328 1.355 1.376 1.398 1.443 1.463 1.510 + 1.545 1.565 1.606 1.632 1.691 1.746 1.857 1.866 + 2.241 2.291 2.305 2.353 2.423 2.438 2.501 2.539 + 2.580 2.645 2.657 2.682 2.791 2.804 2.829 2.849 + 2.878 2.918 2.938 2.992 2.998 3.056 3.078 3.093 + 3.099 3.114 3.155 3.169 3.214 3.239 3.269 3.282 + 3.315 3.357 3.378 3.396 3.430 3.444 3.462 3.510 + 3.512 3.517 3.532 3.602 3.641 3.690 3.704 3.745 + 3.755 3.781 3.815 3.824 3.862 3.885 3.928 3.937 + 3.952 3.976 4.004 4.023 4.035 4.084 4.093 4.134 + 4.159 4.193 4.199 4.238 4.259 4.302 4.315 4.357 + 4.385 4.437 4.480 4.694 4.722 4.729 4.773 4.811 + 4.828 4.853 4.902 4.926 4.997 5.033 5.109 5.148 + 5.195 5.258 5.272 5.310 5.320 5.368 5.394 5.451 + 5.503 5.538 5.690 5.761 5.765 5.800 5.819 5.903 + 6.004 6.083 6.161 6.710 11.997 12.886 13.453 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.317609 0.000000 + 2 C -0.111520 0.000000 + 3 N -0.425598 0.000000 + 4 H 0.097503 0.000000 + 5 H 0.097554 0.000000 + 6 H 0.101769 0.000000 + 7 H 0.105917 0.000000 + 8 H 0.104074 0.000000 + 9 H 0.170531 0.000000 + 10 H 0.177379 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8266 Y -0.7328 Z 0.5290 + Tot 1.2248 + Quadrupole Moments (Debye-Ang) + XX -23.6452 XY 1.9586 YY -20.0670 + XZ -1.4022 YZ 0.4774 ZZ -19.5982 + Octopole Moments (Debye-Ang^2) + XXX 1.9838 XXY -2.2761 XYY -2.4114 + YYY -0.8865 XXZ 3.6123 XYZ -0.2585 + YYZ -0.1162 XZZ -2.7225 YZZ -1.1063 + ZZZ 2.3907 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.1333 XXXY 8.6879 XXYY -38.7403 + XYYY 3.2550 YYYY -62.9615 XXXZ -5.2001 + XXYZ -0.3346 XYYZ 0.9183 YYYZ -0.1993 + XXZZ -34.9884 XYZZ 1.2039 YYZZ -14.8461 + XZZZ -1.0606 YZZZ -0.5236 ZZZZ -38.3106 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002912 -0.0001526 0.0026750 -0.0000202 0.0000421 -0.0000336 + 2 0.0000152 -0.0013245 -0.0032797 0.0000387 0.0000593 -0.0000998 + 3 -0.0000551 -0.0018340 0.0002598 0.0001569 -0.0000158 -0.0000190 + 7 8 9 10 + 1 -0.0010187 0.0001694 -0.0000939 -0.0018586 + 2 0.0016688 -0.0000941 0.0002192 0.0027969 + 3 0.0014926 -0.0000159 -0.0001774 0.0002079 + Max gradient component = 3.280E-03 + RMS gradient = 1.165E-03 + Gradient time: CPU 6.16 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2431019087 -0.2628465717 -0.0386540161 + 2 C -0.0369070403 0.5631824536 -0.0007815857 + 3 N -1.2706381036 -0.2120092248 -0.0762818245 + 4 H 2.1301206568 0.3694653004 -0.0018048501 + 5 H 1.2894575822 -0.8490497026 -0.9573131144 + 6 H 1.2805361647 -0.9537751092 0.8041354250 + 7 H -0.0337598880 1.3004437576 -0.8069753223 + 8 H -0.0665579721 1.1424770798 0.9221182545 + 9 H -1.1664627530 -1.0170694686 -0.6789603084 + 10 H -1.5648937022 -0.5324209817 0.8348750825 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151414596 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -150.000 -150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014398 0.045701 0.069373 0.076557 0.082767 0.083483 + 0.102341 0.137974 0.159851 0.160000 0.160406 0.162529 + 0.164046 0.227463 0.321155 0.345429 0.347253 0.347435 + 0.348182 0.348455 0.388181 0.455411 0.458126 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000979 + Step Taken. Stepsize is 0.017000 + + Maximum Tolerance Cnvgd? + Gradient 0.000543 0.000300 NO + Displacement 0.011896 0.001200 NO + Energy change -0.000029 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.011276 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2427765180 -0.2632120718 -0.0387520272 + 2 C -0.0362424573 0.5636938947 -0.0007400608 + 3 N -1.2718696903 -0.2107783447 -0.0782298868 + 4 H 2.1302104901 0.3685535645 -0.0029968945 + 5 H 1.2882974068 -0.8497782218 -0.9571857824 + 6 H 1.2802969562 -0.9534775189 0.8045159151 + 7 H -0.0346876200 1.3020562165 -0.8057677608 + 8 H -0.0672752655 1.1418717994 0.9227650600 + 9 H -1.1635053141 -1.0186204630 -0.6770241841 + 10 H -1.5640041709 -0.5319113221 0.8337733620 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0094455011 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523518 + N ( 3) 2.515503 1.460338 + H ( 4) 1.089929 2.175225 3.451874 + H ( 5) 1.090712 2.160347 2.781248 1.761711 + H ( 6) 1.090401 2.164145 2.800785 1.766974 1.764769 + H ( 7) 2.161086 1.092360 2.085330 2.490512 2.530535 3.067512 + H ( 8) 2.148258 1.090007 2.069469 2.506791 3.055890 2.494077 + H ( 9) 2.601581 2.057134 1.011388 3.636912 2.473527 2.858562 + H ( 10) 2.951528 2.056896 1.010059 3.893359 3.382927 2.875521 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.736245 + H ( 9) 2.583862 2.903235 + H ( 10) 2.896609 2.247146 1.637008 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000028 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17775 function pairs ( 22255 Cartesian) + Smallest overlap matrix eigenvalue = 8.21E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0865694988 3.49E-02 + 2 -134.9354560142 1.34E-02 + 3 -135.0995512260 3.98E-03 + 4 -135.1214598252 2.88E-03 + 5 -135.1511171347 2.82E-04 + 6 -135.1514054712 5.92E-05 + 7 -135.1514205412 8.92E-06 + 8 -135.1514209073 2.95E-06 + 9 -135.1514209411 8.78E-07 + 10 -135.1514209448 1.66E-07 + 11 -135.1514209450 4.03E-08 + 12 -135.1514209450 7.47E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.26 s wall 25.56 s + SCF energy in the final basis set = -135.1514209450 + Total energy in the final basis set = -135.1514209450 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.983 -0.823 -0.694 -0.569 -0.507 + -0.490 -0.461 -0.423 -0.400 -0.300 + -- Virtual -- + 0.066 0.105 0.109 0.124 0.151 0.162 0.172 0.221 + 0.258 0.292 0.305 0.356 0.363 0.369 0.433 0.457 + 0.471 0.481 0.503 0.509 0.528 0.535 0.555 0.588 + 0.595 0.619 0.638 0.657 0.745 0.802 0.818 0.854 + 0.880 0.971 0.974 1.010 1.027 1.050 1.097 1.114 + 1.127 1.154 1.179 1.186 1.209 1.219 1.260 1.281 + 1.323 1.328 1.355 1.376 1.397 1.443 1.463 1.510 + 1.544 1.565 1.606 1.632 1.690 1.746 1.856 1.866 + 2.240 2.291 2.305 2.353 2.423 2.438 2.500 2.539 + 2.581 2.646 2.657 2.682 2.790 2.803 2.829 2.849 + 2.878 2.917 2.939 2.991 2.998 3.055 3.078 3.093 + 3.098 3.114 3.156 3.171 3.214 3.239 3.269 3.283 + 3.315 3.357 3.378 3.397 3.429 3.444 3.460 3.510 + 3.512 3.516 3.531 3.602 3.639 3.689 3.703 3.745 + 3.755 3.780 3.814 3.823 3.861 3.884 3.929 3.937 + 3.952 3.976 4.004 4.024 4.034 4.084 4.093 4.134 + 4.157 4.193 4.199 4.238 4.258 4.303 4.314 4.356 + 4.385 4.438 4.480 4.694 4.722 4.728 4.774 4.810 + 4.828 4.853 4.902 4.927 4.998 5.034 5.109 5.148 + 5.195 5.258 5.271 5.310 5.319 5.368 5.393 5.451 + 5.502 5.539 5.687 5.761 5.763 5.799 5.819 5.901 + 6.003 6.079 6.159 6.712 11.994 12.871 13.452 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.983 -0.823 -0.694 -0.569 -0.507 + -0.490 -0.461 -0.423 -0.400 -0.300 + -- Virtual -- + 0.066 0.105 0.109 0.124 0.151 0.162 0.172 0.221 + 0.258 0.292 0.305 0.356 0.363 0.369 0.433 0.457 + 0.471 0.481 0.503 0.509 0.528 0.535 0.555 0.588 + 0.595 0.619 0.638 0.657 0.745 0.802 0.818 0.854 + 0.880 0.971 0.974 1.010 1.027 1.050 1.097 1.114 + 1.127 1.154 1.179 1.186 1.209 1.219 1.260 1.281 + 1.323 1.328 1.355 1.376 1.397 1.443 1.463 1.510 + 1.544 1.565 1.606 1.632 1.690 1.746 1.856 1.866 + 2.240 2.291 2.305 2.353 2.423 2.438 2.500 2.539 + 2.581 2.646 2.657 2.682 2.790 2.803 2.829 2.849 + 2.878 2.917 2.939 2.991 2.998 3.055 3.078 3.093 + 3.098 3.114 3.156 3.171 3.214 3.239 3.269 3.283 + 3.315 3.357 3.378 3.397 3.429 3.444 3.460 3.510 + 3.512 3.516 3.531 3.602 3.639 3.689 3.703 3.745 + 3.755 3.780 3.814 3.823 3.861 3.884 3.929 3.937 + 3.952 3.976 4.004 4.024 4.034 4.084 4.093 4.134 + 4.157 4.193 4.199 4.238 4.258 4.303 4.314 4.356 + 4.385 4.438 4.480 4.694 4.722 4.728 4.774 4.810 + 4.828 4.853 4.902 4.927 4.998 5.034 5.109 5.148 + 5.195 5.258 5.271 5.310 5.319 5.368 5.393 5.451 + 5.502 5.539 5.687 5.761 5.763 5.799 5.819 5.901 + 6.003 6.079 6.159 6.712 11.994 12.871 13.452 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.317755 0.000000 + 2 C -0.111773 0.000000 + 3 N -0.424908 0.000000 + 4 H 0.097672 0.000000 + 5 H 0.097601 0.000000 + 6 H 0.101947 0.000000 + 7 H 0.106125 0.000000 + 8 H 0.104060 0.000000 + 9 H 0.170110 0.000000 + 10 H 0.176920 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8406 Y -0.7348 Z 0.5352 + Tot 1.2382 + Quadrupole Moments (Debye-Ang) + XX -23.6665 XY 1.9501 YY -20.0586 + XZ -1.4137 YZ 0.4734 ZZ -19.6098 + Octopole Moments (Debye-Ang^2) + XXX 2.0865 XXY -2.2679 XYY -2.4041 + YYY -0.9083 XXZ 3.6380 XYZ -0.2556 + YYZ -0.1083 XZZ -2.6897 YZZ -1.1066 + ZZZ 2.4252 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.2473 XXXY 8.6822 XXYY -38.7596 + XYYY 3.2759 YYYY -62.9603 XXXZ -5.2695 + XXYZ -0.3442 XYYZ 0.9017 YYYZ -0.2162 + XXZZ -35.0291 XYZZ 1.1955 YYZZ -14.8524 + XZZZ -1.1009 YZZZ -0.5380 ZZZZ -38.3196 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002537 0.0007135 0.0020602 -0.0000256 0.0000403 -0.0000281 + 2 -0.0000809 -0.0012882 -0.0029055 0.0000442 0.0000880 -0.0000722 + 3 0.0000348 -0.0017811 -0.0001042 0.0001220 -0.0000149 -0.0000186 + 7 8 9 10 + 1 -0.0012899 0.0000475 0.0000079 -0.0017795 + 2 0.0016714 -0.0001035 0.0000028 0.0026439 + 3 0.0015652 -0.0000555 -0.0000833 0.0003356 + Max gradient component = 2.906E-03 + RMS gradient = 1.085E-03 + Gradient time: CPU 6.08 s wall 6.53 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2427765180 -0.2632120718 -0.0387520272 + 2 C -0.0362424573 0.5636938947 -0.0007400608 + 3 N -1.2718696903 -0.2107783447 -0.0782298868 + 4 H 2.1302104901 0.3685535645 -0.0029968945 + 5 H 1.2882974068 -0.8497782218 -0.9571857824 + 6 H 1.2802969562 -0.9534775189 0.8045159151 + 7 H -0.0346876200 1.3020562165 -0.8057677608 + 8 H -0.0672752655 1.1418717994 0.9227650600 + 9 H -1.1635053141 -1.0186204630 -0.6770241841 + 10 H -1.5640041709 -0.5319113221 0.8337733620 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151420945 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -150.000 -150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014481 0.039039 0.057931 0.074656 0.082640 0.083538 + 0.104720 0.138868 0.159638 0.160008 0.160300 0.160751 + 0.164194 0.229142 0.323452 0.346383 0.347320 0.347777 + 0.348156 0.350392 0.373621 0.455830 0.459510 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000276 + Step Taken. Stepsize is 0.008656 + + Maximum Tolerance Cnvgd? + Gradient 0.000250 0.000300 YES + Displacement 0.004792 0.001200 NO + Energy change -0.000006 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007054 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2424037035 -0.2633689817 -0.0388721099 + 2 C -0.0358559983 0.5637444390 -0.0011224628 + 3 N -1.2723436637 -0.2103987359 -0.0788928999 + 4 H 2.1301856863 0.3679647978 -0.0038780540 + 5 H 1.2878476195 -0.8510190101 -0.9566039575 + 6 H 1.2797526851 -0.9525358588 0.8052646787 + 7 H -0.0350998123 1.3036600602 -0.8047386269 + 8 H -0.0676914875 1.1416131224 0.9227302151 + 9 H -1.1628494876 -1.0186910135 -0.6770631195 + 10 H -1.5623523920 -0.5325712866 0.8335340772 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0084533830 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522987 + N ( 3) 2.515624 1.460906 + H ( 4) 1.089938 2.174873 3.452150 + H ( 5) 1.090701 2.160253 2.781250 1.761574 + H ( 6) 1.090373 2.163375 2.801017 1.766825 1.764809 + H ( 7) 2.161978 1.092371 2.085665 2.491057 2.532962 3.067795 + H ( 8) 2.148256 1.090160 2.069389 2.507548 3.056136 2.492963 + H ( 9) 2.600585 2.056967 1.011500 3.635942 2.472281 2.857967 + H ( 10) 2.949613 2.056393 1.010160 3.891923 3.380776 2.873105 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.735359 + H ( 9) 2.584847 2.902692 + H ( 10) 2.896236 2.246077 1.636404 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000028 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17775 function pairs ( 22255 Cartesian) + Smallest overlap matrix eigenvalue = 8.20E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0864302798 3.49E-02 + 2 -134.9353988776 1.34E-02 + 3 -135.0995356121 3.98E-03 + 4 -135.1214588114 2.88E-03 + 5 -135.1511181401 2.83E-04 + 6 -135.1514071950 5.93E-05 + 7 -135.1514222813 8.93E-06 + 8 -135.1514226482 2.97E-06 + 9 -135.1514226824 8.77E-07 + 10 -135.1514226861 1.65E-07 + 11 -135.1514226863 4.03E-08 + 12 -135.1514226863 7.45E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.33 s wall 25.56 s + SCF energy in the final basis set = -135.1514226863 + Total energy in the final basis set = -135.1514226863 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.983 -0.824 -0.694 -0.569 -0.507 + -0.490 -0.461 -0.423 -0.399 -0.300 + -- Virtual -- + 0.066 0.105 0.109 0.124 0.151 0.162 0.172 0.221 + 0.258 0.292 0.305 0.356 0.363 0.369 0.433 0.457 + 0.471 0.481 0.503 0.509 0.528 0.535 0.555 0.588 + 0.595 0.619 0.638 0.657 0.745 0.802 0.818 0.854 + 0.880 0.971 0.975 1.010 1.027 1.050 1.097 1.114 + 1.127 1.154 1.178 1.186 1.209 1.219 1.260 1.281 + 1.323 1.328 1.355 1.376 1.397 1.443 1.463 1.510 + 1.544 1.564 1.606 1.632 1.690 1.745 1.856 1.866 + 2.240 2.291 2.304 2.353 2.423 2.438 2.500 2.538 + 2.581 2.646 2.657 2.681 2.790 2.803 2.829 2.848 + 2.878 2.917 2.939 2.991 2.998 3.054 3.078 3.093 + 3.098 3.114 3.156 3.172 3.214 3.239 3.269 3.283 + 3.315 3.358 3.378 3.397 3.429 3.444 3.460 3.511 + 3.512 3.515 3.531 3.602 3.639 3.689 3.702 3.746 + 3.755 3.780 3.814 3.823 3.862 3.883 3.930 3.937 + 3.952 3.976 4.004 4.024 4.034 4.084 4.092 4.134 + 4.156 4.193 4.199 4.238 4.258 4.303 4.313 4.356 + 4.385 4.438 4.480 4.694 4.722 4.728 4.775 4.809 + 4.829 4.852 4.903 4.928 4.998 5.034 5.109 5.148 + 5.195 5.258 5.271 5.310 5.319 5.368 5.392 5.451 + 5.502 5.540 5.686 5.761 5.763 5.799 5.819 5.901 + 6.003 6.077 6.159 6.712 11.992 12.865 13.453 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.983 -0.824 -0.694 -0.569 -0.507 + -0.490 -0.461 -0.423 -0.399 -0.300 + -- Virtual -- + 0.066 0.105 0.109 0.124 0.151 0.162 0.172 0.221 + 0.258 0.292 0.305 0.356 0.363 0.369 0.433 0.457 + 0.471 0.481 0.503 0.509 0.528 0.535 0.555 0.588 + 0.595 0.619 0.638 0.657 0.745 0.802 0.818 0.854 + 0.880 0.971 0.975 1.010 1.027 1.050 1.097 1.114 + 1.127 1.154 1.178 1.186 1.209 1.219 1.260 1.281 + 1.323 1.328 1.355 1.376 1.397 1.443 1.463 1.510 + 1.544 1.564 1.606 1.632 1.690 1.745 1.856 1.866 + 2.240 2.291 2.304 2.353 2.423 2.438 2.500 2.538 + 2.581 2.646 2.657 2.681 2.790 2.803 2.829 2.848 + 2.878 2.917 2.939 2.991 2.998 3.054 3.078 3.093 + 3.098 3.114 3.156 3.172 3.214 3.239 3.269 3.283 + 3.315 3.358 3.378 3.397 3.429 3.444 3.460 3.511 + 3.512 3.515 3.531 3.602 3.639 3.689 3.702 3.746 + 3.755 3.780 3.814 3.823 3.862 3.883 3.930 3.937 + 3.952 3.976 4.004 4.024 4.034 4.084 4.092 4.134 + 4.156 4.193 4.199 4.238 4.258 4.303 4.313 4.356 + 4.385 4.438 4.480 4.694 4.722 4.728 4.775 4.809 + 4.829 4.852 4.903 4.928 4.998 5.034 5.109 5.148 + 5.195 5.258 5.271 5.310 5.319 5.368 5.392 5.451 + 5.502 5.540 5.686 5.761 5.763 5.799 5.819 5.901 + 6.003 6.077 6.159 6.712 11.992 12.865 13.453 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.317678 0.000000 + 2 C -0.111914 0.000000 + 3 N -0.424641 0.000000 + 4 H 0.097713 0.000000 + 5 H 0.097602 0.000000 + 6 H 0.101988 0.000000 + 7 H 0.106226 0.000000 + 8 H 0.103993 0.000000 + 9 H 0.169951 0.000000 + 10 H 0.176762 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8475 Y -0.7358 Z 0.5362 + Tot 1.2438 + Quadrupole Moments (Debye-Ang) + XX -23.6785 XY 1.9471 YY -20.0542 + XZ -1.4142 YZ 0.4706 ZZ -19.6133 + Octopole Moments (Debye-Ang^2) + XXX 2.1445 XXY -2.2660 XYY -2.4010 + YYY -0.9069 XXZ 3.6379 XYZ -0.2535 + YYZ -0.1057 XZZ -2.6793 YZZ -1.1110 + ZZZ 2.4433 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.2780 XXXY 8.6735 XXYY -38.7616 + XYYY 3.2781 YYYY -62.9611 XXXZ -5.2793 + XXYZ -0.3449 XYYZ 0.8914 YYYZ -0.2222 + XXZZ -35.0359 XYZZ 1.1939 YYZZ -14.8550 + XZZZ -1.1117 YZZZ -0.5406 ZZZZ -38.3228 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000649 0.0012542 0.0017657 -0.0000163 0.0000640 -0.0000393 + 2 -0.0000476 -0.0015390 -0.0028503 0.0000394 0.0000870 -0.0000349 + 3 0.0000574 -0.0019469 -0.0001709 0.0001118 -0.0000040 -0.0000108 + 7 8 9 10 + 1 -0.0013809 -0.0000397 0.0000524 -0.0017250 + 2 0.0017959 -0.0000174 -0.0000499 0.0026167 + 3 0.0016839 -0.0000443 -0.0000467 0.0003704 + Max gradient component = 2.850E-03 + RMS gradient = 1.110E-03 + Gradient time: CPU 6.07 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2424037035 -0.2633689817 -0.0388721099 + 2 C -0.0358559983 0.5637444390 -0.0011224628 + 3 N -1.2723436637 -0.2103987359 -0.0788928999 + 4 H 2.1301856863 0.3679647978 -0.0038780540 + 5 H 1.2878476195 -0.8510190101 -0.9566039575 + 6 H 1.2797526851 -0.9525358588 0.8052646787 + 7 H -0.0350998123 1.3036600602 -0.8047386269 + 8 H -0.0676914875 1.1416131224 0.9227302151 + 9 H -1.1628494876 -1.0186910135 -0.6770631195 + 10 H -1.5623523920 -0.5325712866 0.8335340772 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151422686 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -150.000 -150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013993 0.024898 0.064483 0.075496 0.082470 0.083563 + 0.112679 0.138731 0.158778 0.159994 0.160102 0.161444 + 0.164358 0.229269 0.318623 0.346277 0.347336 0.347445 + 0.348111 0.348843 0.378874 0.455715 0.458208 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.005529 + + Maximum Tolerance Cnvgd? + Gradient 0.000074 0.000300 YES + Displacement 0.002852 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005045 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2422078783 -0.2633719638 -0.0389232764 + 2 C -0.0358154491 0.5636923852 -0.0012970476 + 3 N -1.2724614298 -0.2103554740 -0.0791228385 + 4 H 2.1301506520 0.3677961335 -0.0047890363 + 5 H 1.2874466869 -0.8521146377 -0.9559674942 + 6 H 1.2797977632 -0.9515726059 0.8059925581 + 7 H -0.0350318431 1.3045994516 -0.8040548282 + 8 H -0.0677787359 1.1413323208 0.9228199652 + 9 H -1.1629299141 -1.0183981218 -0.6776340994 + 10 H -1.5615887552 -0.5332099550 0.8333338380 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0099495925 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522759 + N ( 3) 2.515549 1.460993 + H ( 4) 1.089945 2.174810 3.452181 + H ( 5) 1.090704 2.160307 2.780978 1.761554 + H ( 6) 1.090374 2.163003 2.801225 1.766692 1.764781 + H ( 7) 2.162245 1.092412 2.086108 2.490872 2.534451 3.067791 + H ( 8) 2.148071 1.090267 2.069350 2.507929 3.056192 2.491959 + H ( 9) 2.600520 2.056898 1.011507 3.635744 2.471733 2.858764 + H ( 10) 2.948715 2.056158 1.010152 3.891427 3.379394 2.872151 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.734885 + H ( 9) 2.585431 2.902627 + H ( 10) 2.896370 2.245789 1.636264 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000028 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17775 function pairs ( 22255 Cartesian) + Smallest overlap matrix eigenvalue = 8.20E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0865459640 3.49E-02 + 2 -134.9353856692 1.34E-02 + 3 -135.0995262602 3.98E-03 + 4 -135.1214577401 2.88E-03 + 5 -135.1511188397 2.83E-04 + 6 -135.1514077664 5.93E-05 + 7 -135.1514228633 8.94E-06 + 8 -135.1514232304 2.97E-06 + 9 -135.1514232647 8.77E-07 + 10 -135.1514232684 1.65E-07 + 11 -135.1514232685 4.02E-08 + 12 -135.1514232686 7.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.29 s wall 25.32 s + SCF energy in the final basis set = -135.1514232686 + Total energy in the final basis set = -135.1514232686 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.983 -0.824 -0.694 -0.569 -0.507 + -0.490 -0.461 -0.423 -0.399 -0.300 + -- Virtual -- + 0.066 0.105 0.108 0.124 0.151 0.162 0.172 0.221 + 0.258 0.292 0.305 0.357 0.363 0.369 0.433 0.457 + 0.471 0.481 0.503 0.509 0.528 0.535 0.555 0.588 + 0.595 0.619 0.638 0.657 0.745 0.802 0.818 0.854 + 0.880 0.971 0.975 1.011 1.027 1.050 1.097 1.114 + 1.127 1.154 1.178 1.186 1.209 1.220 1.260 1.281 + 1.323 1.328 1.355 1.376 1.397 1.443 1.463 1.510 + 1.544 1.564 1.606 1.632 1.690 1.745 1.856 1.866 + 2.240 2.291 2.304 2.353 2.423 2.438 2.500 2.538 + 2.581 2.646 2.657 2.681 2.790 2.803 2.829 2.848 + 2.878 2.917 2.939 2.991 2.998 3.054 3.077 3.093 + 3.099 3.114 3.156 3.172 3.214 3.239 3.269 3.283 + 3.315 3.358 3.378 3.397 3.429 3.444 3.459 3.511 + 3.511 3.515 3.531 3.602 3.639 3.688 3.702 3.746 + 3.755 3.780 3.813 3.823 3.862 3.883 3.930 3.938 + 3.952 3.976 4.004 4.024 4.034 4.084 4.093 4.134 + 4.156 4.193 4.199 4.238 4.258 4.303 4.313 4.356 + 4.385 4.438 4.479 4.694 4.721 4.728 4.775 4.809 + 4.829 4.852 4.903 4.928 4.998 5.034 5.108 5.149 + 5.195 5.258 5.270 5.310 5.319 5.368 5.392 5.451 + 5.502 5.540 5.686 5.760 5.764 5.800 5.820 5.901 + 6.003 6.077 6.159 6.712 11.991 12.864 13.454 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.983 -0.824 -0.694 -0.569 -0.507 + -0.490 -0.461 -0.423 -0.399 -0.300 + -- Virtual -- + 0.066 0.105 0.108 0.124 0.151 0.162 0.172 0.221 + 0.258 0.292 0.305 0.357 0.363 0.369 0.433 0.457 + 0.471 0.481 0.503 0.509 0.528 0.535 0.555 0.588 + 0.595 0.619 0.638 0.657 0.745 0.802 0.818 0.854 + 0.880 0.971 0.975 1.011 1.027 1.050 1.097 1.114 + 1.127 1.154 1.178 1.186 1.209 1.220 1.260 1.281 + 1.323 1.328 1.355 1.376 1.397 1.443 1.463 1.510 + 1.544 1.564 1.606 1.632 1.690 1.745 1.856 1.866 + 2.240 2.291 2.304 2.353 2.423 2.438 2.500 2.538 + 2.581 2.646 2.657 2.681 2.790 2.803 2.829 2.848 + 2.878 2.917 2.939 2.991 2.998 3.054 3.077 3.093 + 3.099 3.114 3.156 3.172 3.214 3.239 3.269 3.283 + 3.315 3.358 3.378 3.397 3.429 3.444 3.459 3.511 + 3.511 3.515 3.531 3.602 3.639 3.688 3.702 3.746 + 3.755 3.780 3.813 3.823 3.862 3.883 3.930 3.938 + 3.952 3.976 4.004 4.024 4.034 4.084 4.093 4.134 + 4.156 4.193 4.199 4.238 4.258 4.303 4.313 4.356 + 4.385 4.438 4.479 4.694 4.721 4.728 4.775 4.809 + 4.829 4.852 4.903 4.928 4.998 5.034 5.108 5.149 + 5.195 5.258 5.270 5.310 5.319 5.368 5.392 5.451 + 5.502 5.540 5.686 5.760 5.764 5.800 5.820 5.901 + 6.003 6.077 6.159 6.712 11.991 12.864 13.454 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.317601 0.000000 + 2 C -0.111946 0.000000 + 3 N -0.424553 0.000000 + 4 H 0.097712 0.000000 + 5 H 0.097569 0.000000 + 6 H 0.101978 0.000000 + 7 H 0.106235 0.000000 + 8 H 0.103953 0.000000 + 9 H 0.169922 0.000000 + 10 H 0.176732 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8491 Y -0.7362 Z 0.5359 + Tot 1.2451 + Quadrupole Moments (Debye-Ang) + XX -23.6819 XY 1.9473 YY -20.0530 + XZ -1.4125 YZ 0.4697 ZZ -19.6139 + Octopole Moments (Debye-Ang^2) + XXX 2.1637 XXY -2.2674 XYY -2.3997 + YYY -0.9030 XXZ 3.6342 XYZ -0.2531 + YYZ -0.1061 XZZ -2.6775 YZZ -1.1144 + ZZZ 2.4504 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.2780 XXXY 8.6702 XXYY -38.7595 + XYYY 3.2765 YYYY -62.9621 XXXZ -5.2806 + XXYZ -0.3456 XYYZ 0.8853 YYYZ -0.2246 + XXZZ -35.0350 XYZZ 1.1950 YYZZ -14.8553 + XZZZ -1.1132 YZZZ -0.5411 ZZZZ -38.3248 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000364 0.0013720 0.0016995 -0.0000041 0.0000751 -0.0000406 + 2 0.0000066 -0.0017049 -0.0028787 0.0000320 0.0000727 -0.0000160 + 3 0.0000462 -0.0020625 -0.0001511 0.0001121 0.0000053 0.0000011 + 7 8 9 10 + 1 -0.0013676 -0.0000530 0.0000576 -0.0017024 + 2 0.0018806 0.0000353 -0.0000485 0.0026209 + 3 0.0017438 -0.0000252 -0.0000329 0.0003631 + Max gradient component = 2.879E-03 + RMS gradient = 1.135E-03 + Gradient time: CPU 6.00 s wall 6.91 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2422078783 -0.2633719638 -0.0389232764 + 2 C -0.0358154491 0.5636923852 -0.0012970476 + 3 N -1.2724614298 -0.2103554740 -0.0791228385 + 4 H 2.1301506520 0.3677961335 -0.0047890363 + 5 H 1.2874466869 -0.8521146377 -0.9559674942 + 6 H 1.2797977632 -0.9515726059 0.8059925581 + 7 H -0.0350318431 1.3045994516 -0.8040548282 + 8 H -0.0677787359 1.1413323208 0.9228199652 + 9 H -1.1629299141 -1.0183981218 -0.6776340994 + 10 H -1.5615887552 -0.5332099550 0.8333338380 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151423269 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -150.000 -150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.009117 0.016974 0.071658 0.078458 0.083049 0.083467 + 0.103964 0.138476 0.159871 0.159983 0.160508 0.163923 + 0.164345 0.228385 0.324537 0.345484 0.347284 0.347439 + 0.348303 0.348549 0.396817 0.455769 0.460096 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.008575 + + Maximum Tolerance Cnvgd? + Gradient 0.000067 0.000300 YES + Displacement 0.004985 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522759 + N ( 3) 2.515549 1.460993 + H ( 4) 1.089945 2.174810 3.452181 + H ( 5) 1.090704 2.160307 2.780978 1.761554 + H ( 6) 1.090374 2.163003 2.801225 1.766692 1.764781 + H ( 7) 2.162245 1.092412 2.086108 2.490872 2.534451 3.067791 + H ( 8) 2.148071 1.090267 2.069350 2.507929 3.056192 2.491959 + H ( 9) 2.600520 2.056898 1.011507 3.635744 2.471733 2.858764 + H ( 10) 2.948715 2.056158 1.010152 3.891427 3.379394 2.872151 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.734885 + H ( 9) 2.585431 2.902627 + H ( 10) 2.896370 2.245789 1.636264 + + Final energy is -135.151423268581 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2422078783 -0.2633719638 -0.0389232764 + 2 C -0.0358154491 0.5636923852 -0.0012970476 + 3 N -1.2724614298 -0.2103554740 -0.0791228385 + 4 H 2.1301506520 0.3677961335 -0.0047890363 + 5 H 1.2874466869 -0.8521146377 -0.9559674942 + 6 H 1.2797977632 -0.9515726059 0.8059925581 + 7 H -0.0350318431 1.3045994516 -0.8040548282 + 8 H -0.0677787359 1.1413323208 0.9228199652 + 9 H -1.1629299141 -1.0183981218 -0.6776340994 + 10 H -1.5615887552 -0.5332099550 0.8333338380 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090267 +H 1 1.092412 2 105.280621 +N 1 1.460993 2 107.519913 3 115.783681 0 +H 4 1.010152 1 111.314383 2 36.502567 0 +H 4 1.011507 1 111.290738 2 157.123639 0 +C 1 1.522759 2 109.469820 3 -118.750143 0 +H 7 1.089945 1 111.619512 2 60.449793 0 +H 7 1.090374 1 110.645947 2 -60.166431 0 +H 7 1.090704 1 110.411532 2 -179.703651 0 +$end + +PES scan, value: -150.0000 energy: -135.1514232686 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522759 + N ( 3) 2.515549 1.460993 + H ( 4) 1.089945 2.174810 3.452181 + H ( 5) 1.090704 2.160307 2.780978 1.761554 + H ( 6) 1.090374 2.163003 2.801225 1.766692 1.764781 + H ( 7) 2.162245 1.092412 2.086108 2.490872 2.534451 3.067791 + H ( 8) 2.148071 1.090267 2.069350 2.507929 3.056192 2.491959 + H ( 9) 2.600520 2.056898 1.011507 3.635744 2.471733 2.858764 + H ( 10) 2.948715 2.056158 1.010152 3.891427 3.379394 2.872151 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.734885 + H ( 9) 2.585431 2.902627 + H ( 10) 2.896370 2.245789 1.636264 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000028 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0865459612 3.49E-02 + 2 -134.9353856664 1.34E-02 + 3 -135.0995262573 3.98E-03 + 4 -135.1214577373 2.88E-03 + 5 -135.1511188369 2.83E-04 + 6 -135.1514077635 5.93E-05 + 7 -135.1514228605 8.94E-06 + 8 -135.1514232276 2.97E-06 + 9 -135.1514232619 8.77E-07 + 10 -135.1514232656 1.65E-07 + 11 -135.1514232657 4.02E-08 + 12 -135.1514232658 7.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 24.26 s + SCF energy in the final basis set = -135.1514232658 + Total energy in the final basis set = -135.1514232658 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.983 -0.824 -0.694 -0.569 -0.507 + -0.490 -0.461 -0.423 -0.399 -0.300 + -- Virtual -- + 0.066 0.105 0.108 0.124 0.151 0.162 0.172 0.221 + 0.258 0.292 0.305 0.357 0.363 0.369 0.433 0.457 + 0.471 0.481 0.503 0.509 0.528 0.535 0.555 0.588 + 0.595 0.619 0.638 0.657 0.745 0.802 0.818 0.854 + 0.880 0.971 0.975 1.011 1.027 1.050 1.097 1.114 + 1.127 1.154 1.178 1.186 1.209 1.220 1.260 1.281 + 1.323 1.328 1.355 1.376 1.397 1.443 1.463 1.510 + 1.544 1.564 1.606 1.632 1.690 1.745 1.856 1.866 + 2.240 2.291 2.304 2.353 2.423 2.438 2.500 2.538 + 2.581 2.646 2.657 2.681 2.790 2.803 2.829 2.848 + 2.878 2.917 2.939 2.991 2.998 3.054 3.077 3.093 + 3.099 3.114 3.156 3.172 3.214 3.239 3.269 3.283 + 3.315 3.358 3.378 3.397 3.429 3.444 3.459 3.511 + 3.511 3.515 3.531 3.602 3.639 3.688 3.702 3.746 + 3.755 3.780 3.813 3.823 3.862 3.883 3.930 3.938 + 3.952 3.976 4.004 4.024 4.034 4.084 4.093 4.134 + 4.156 4.193 4.199 4.238 4.258 4.303 4.313 4.356 + 4.385 4.438 4.479 4.694 4.721 4.728 4.775 4.809 + 4.829 4.852 4.903 4.928 4.998 5.034 5.108 5.149 + 5.195 5.258 5.270 5.310 5.319 5.368 5.392 5.451 + 5.502 5.540 5.686 5.760 5.764 5.800 5.820 5.901 + 6.003 6.077 6.159 6.712 11.991 12.864 13.454 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.983 -0.824 -0.694 -0.569 -0.507 + -0.490 -0.461 -0.423 -0.399 -0.300 + -- Virtual -- + 0.066 0.105 0.108 0.124 0.151 0.162 0.172 0.221 + 0.258 0.292 0.305 0.357 0.363 0.369 0.433 0.457 + 0.471 0.481 0.503 0.509 0.528 0.535 0.555 0.588 + 0.595 0.619 0.638 0.657 0.745 0.802 0.818 0.854 + 0.880 0.971 0.975 1.011 1.027 1.050 1.097 1.114 + 1.127 1.154 1.178 1.186 1.209 1.220 1.260 1.281 + 1.323 1.328 1.355 1.376 1.397 1.443 1.463 1.510 + 1.544 1.564 1.606 1.632 1.690 1.745 1.856 1.866 + 2.240 2.291 2.304 2.353 2.423 2.438 2.500 2.538 + 2.581 2.646 2.657 2.681 2.790 2.803 2.829 2.848 + 2.878 2.917 2.939 2.991 2.998 3.054 3.077 3.093 + 3.099 3.114 3.156 3.172 3.214 3.239 3.269 3.283 + 3.315 3.358 3.378 3.397 3.429 3.444 3.459 3.511 + 3.511 3.515 3.531 3.602 3.639 3.688 3.702 3.746 + 3.755 3.780 3.813 3.823 3.862 3.883 3.930 3.938 + 3.952 3.976 4.004 4.024 4.034 4.084 4.093 4.134 + 4.156 4.193 4.199 4.238 4.258 4.303 4.313 4.356 + 4.385 4.438 4.479 4.694 4.721 4.728 4.775 4.809 + 4.829 4.852 4.903 4.928 4.998 5.034 5.108 5.149 + 5.195 5.258 5.270 5.310 5.319 5.368 5.392 5.451 + 5.502 5.540 5.686 5.760 5.764 5.800 5.820 5.901 + 6.003 6.077 6.159 6.712 11.991 12.864 13.454 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.317601 0.000000 + 2 C -0.111946 0.000000 + 3 N -0.424553 0.000000 + 4 H 0.097712 0.000000 + 5 H 0.097569 0.000000 + 6 H 0.101978 0.000000 + 7 H 0.106235 0.000000 + 8 H 0.103953 0.000000 + 9 H 0.169922 0.000000 + 10 H 0.176732 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8491 Y -0.7362 Z 0.5359 + Tot 1.2451 + Quadrupole Moments (Debye-Ang) + XX -23.6819 XY 1.9473 YY -20.0530 + XZ -1.4125 YZ 0.4697 ZZ -19.6139 + Octopole Moments (Debye-Ang^2) + XXX 2.1637 XXY -2.2674 XYY -2.3997 + YYY -0.9030 XXZ 3.6342 XYZ -0.2531 + YYZ -0.1061 XZZ -2.6775 YZZ -1.1144 + ZZZ 2.4504 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.2780 XXXY 8.6702 XXYY -38.7595 + XYYY 3.2765 YYYY -62.9621 XXXZ -5.2806 + XXYZ -0.3456 XYYZ 0.8853 YYYZ -0.2246 + XXZZ -35.0350 XYZZ 1.1950 YYZZ -14.8553 + XZZZ -1.1132 YZZZ -0.5411 ZZZZ -38.3248 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000364 0.0013720 0.0016995 -0.0000041 0.0000751 -0.0000406 + 2 0.0000066 -0.0017049 -0.0028787 0.0000320 0.0000727 -0.0000160 + 3 0.0000462 -0.0020625 -0.0001511 0.0001121 0.0000053 0.0000011 + 7 8 9 10 + 1 -0.0013676 -0.0000530 0.0000576 -0.0017024 + 2 0.0018806 0.0000353 -0.0000485 0.0026209 + 3 0.0017438 -0.0000252 -0.0000329 0.0003631 + Max gradient component = 2.879E-03 + RMS gradient = 1.135E-03 + Gradient time: CPU 6.17 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2422078783 -0.2633719638 -0.0389232764 + 2 C -0.0358154491 0.5636923852 -0.0012970476 + 3 N -1.2724614298 -0.2103554740 -0.0791228385 + 4 H 2.1301506520 0.3677961335 -0.0047890363 + 5 H 1.2874466869 -0.8521146377 -0.9559674942 + 6 H 1.2797977632 -0.9515726059 0.8059925581 + 7 H -0.0350318431 1.3045994516 -0.8040548282 + 8 H -0.0677787359 1.1413323208 0.9228199652 + 9 H -1.1629299141 -1.0183981218 -0.6776340994 + 10 H -1.5615887552 -0.5332099550 0.8333338380 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151423266 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -150.000 -140.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.055815 0.069553 0.078945 0.082593 + 0.083558 0.105820 0.137278 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219294 0.301024 0.345354 0.347314 + 0.347694 0.347818 0.348190 0.368403 0.457212 0.459471 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01667600 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01342565 + Step Taken. Stepsize is 0.171931 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171921 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.241126 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2685864620 -0.2685434914 -0.0424331928 + 2 C -0.0200135404 0.5423334879 -0.0113606626 + 3 N -1.2639312957 -0.2207729766 -0.0785924314 + 4 H 2.1482627409 0.3735905947 0.0000404479 + 5 H 1.3277131831 -0.8537520705 -0.9609526530 + 6 H 1.3088408659 -0.9589513371 0.8005673912 + 7 H -0.0825012810 1.3207212132 -0.7752938265 + 8 H -0.0735977566 1.1225719107 0.9101183865 + 9 H -1.1920725534 -1.0346310138 -0.6748990310 + 10 H -1.6172899717 -0.4741687843 0.8331633123 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8169032702 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522819 + N ( 3) 2.533226 1.460884 + H ( 4) 1.089941 2.174862 3.464465 + H ( 5) 1.090708 2.160358 2.809954 1.761584 + H ( 6) 1.090382 2.163085 2.817266 1.766675 1.764759 + H ( 7) 2.210947 1.092422 2.063341 2.544505 2.598366 3.100980 + H ( 8) 2.154998 1.090262 2.049151 2.515130 3.061117 2.501175 + H ( 9) 2.653629 2.073842 1.011489 3.687339 2.542413 2.904702 + H ( 10) 3.022786 2.073111 1.010134 3.948693 3.469291 2.966196 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.697044 + H ( 9) 2.605554 2.901171 + H ( 10) 2.857331 2.222271 1.664085 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000028 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17769 function pairs ( 22248 Cartesian) + Smallest overlap matrix eigenvalue = 8.41E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0805150875 3.48E-02 + 2 -134.9341829198 1.34E-02 + 3 -135.0976793577 3.98E-03 + 4 -135.1193628177 2.88E-03 + 5 -135.1490847222 2.79E-04 + 6 -135.1493657102 5.90E-05 + 7 -135.1493806496 9.14E-06 + 8 -135.1493810238 3.08E-06 + 9 -135.1493810609 8.52E-07 + 10 -135.1493810644 1.70E-07 + 11 -135.1493810647 4.04E-08 + 12 -135.1493810647 7.57E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.36 s wall 25.26 s + SCF energy in the final basis set = -135.1493810647 + Total energy in the final basis set = -135.1493810647 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.979 -0.823 -0.695 -0.568 -0.507 + -0.491 -0.461 -0.424 -0.396 -0.296 + -- Virtual -- + 0.067 0.105 0.109 0.124 0.151 0.163 0.171 0.223 + 0.258 0.293 0.303 0.354 0.363 0.373 0.442 0.459 + 0.474 0.481 0.504 0.506 0.528 0.534 0.557 0.587 + 0.594 0.620 0.634 0.655 0.745 0.807 0.813 0.852 + 0.888 0.972 0.979 1.016 1.026 1.052 1.091 1.108 + 1.124 1.143 1.174 1.189 1.208 1.219 1.265 1.278 + 1.321 1.329 1.368 1.380 1.404 1.437 1.459 1.510 + 1.551 1.568 1.604 1.634 1.697 1.735 1.836 1.864 + 2.240 2.286 2.309 2.348 2.414 2.433 2.514 2.540 + 2.569 2.647 2.667 2.681 2.783 2.810 2.824 2.846 + 2.873 2.916 2.936 2.989 2.997 3.063 3.069 3.090 + 3.096 3.114 3.162 3.167 3.214 3.248 3.257 3.285 + 3.315 3.363 3.373 3.392 3.432 3.436 3.462 3.505 + 3.513 3.525 3.536 3.588 3.657 3.684 3.697 3.741 + 3.752 3.770 3.798 3.817 3.867 3.893 3.936 3.948 + 3.971 3.979 4.007 4.017 4.045 4.068 4.094 4.134 + 4.165 4.178 4.203 4.218 4.274 4.304 4.332 4.344 + 4.389 4.431 4.470 4.698 4.707 4.725 4.764 4.778 + 4.832 4.846 4.906 4.938 5.017 5.032 5.104 5.151 + 5.175 5.237 5.267 5.305 5.319 5.364 5.388 5.438 + 5.503 5.536 5.700 5.768 5.772 5.796 5.824 5.911 + 5.993 6.103 6.182 6.686 11.942 12.866 13.444 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.979 -0.823 -0.695 -0.568 -0.507 + -0.491 -0.461 -0.424 -0.396 -0.296 + -- Virtual -- + 0.067 0.105 0.109 0.124 0.151 0.163 0.171 0.223 + 0.258 0.293 0.303 0.354 0.363 0.373 0.442 0.459 + 0.474 0.481 0.504 0.506 0.528 0.534 0.557 0.587 + 0.594 0.620 0.634 0.655 0.745 0.807 0.813 0.852 + 0.888 0.972 0.979 1.016 1.026 1.052 1.091 1.108 + 1.124 1.143 1.174 1.189 1.208 1.219 1.265 1.278 + 1.321 1.329 1.368 1.380 1.404 1.437 1.459 1.510 + 1.551 1.568 1.604 1.634 1.697 1.735 1.836 1.864 + 2.240 2.286 2.309 2.348 2.414 2.433 2.514 2.540 + 2.569 2.647 2.667 2.681 2.783 2.810 2.824 2.846 + 2.873 2.916 2.936 2.989 2.997 3.063 3.069 3.090 + 3.096 3.114 3.162 3.167 3.214 3.248 3.257 3.285 + 3.315 3.363 3.373 3.392 3.432 3.436 3.462 3.505 + 3.513 3.525 3.536 3.588 3.657 3.684 3.697 3.741 + 3.752 3.770 3.798 3.817 3.867 3.893 3.936 3.948 + 3.971 3.979 4.007 4.017 4.045 4.068 4.094 4.134 + 4.165 4.178 4.203 4.218 4.274 4.304 4.332 4.344 + 4.389 4.431 4.470 4.698 4.707 4.725 4.764 4.778 + 4.832 4.846 4.906 4.938 5.017 5.032 5.104 5.151 + 5.175 5.237 5.267 5.305 5.319 5.364 5.388 5.438 + 5.503 5.536 5.700 5.768 5.772 5.796 5.824 5.911 + 5.993 6.103 6.182 6.686 11.942 12.866 13.444 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.314849 0.000000 + 2 C -0.111356 0.000000 + 3 N -0.439088 0.000000 + 4 H 0.098546 0.000000 + 5 H 0.098339 0.000000 + 6 H 0.103247 0.000000 + 7 H 0.107999 0.000000 + 8 H 0.100410 0.000000 + 9 H 0.175053 0.000000 + 10 H 0.181697 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7177 Y -0.6887 Z 0.5533 + Tot 1.1383 + Quadrupole Moments (Debye-Ang) + XX -23.1415 XY 1.8051 YY -20.0696 + XZ -1.4412 YZ 0.5876 ZZ -19.7192 + Octopole Moments (Debye-Ang^2) + XXX 0.4012 XXY -2.1351 XYY -2.6530 + YYY -0.2713 XXZ 3.9482 XYZ -0.3827 + YYZ -0.1931 XZZ -3.0035 YZZ -1.0389 + ZZZ 2.6545 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.7528 XXXY 9.0176 XXYY -39.1324 + XYYY 3.1985 YYYY -62.1432 XXXZ -5.6583 + XXYZ -0.1600 XYYZ 1.2453 YYYZ -0.1909 + XXZZ -35.2317 XYZZ 1.0934 YYZZ -14.8864 + XZZZ -1.0546 YZZZ -0.4452 ZZZZ -38.2587 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0020652 0.0104955 0.0013928 0.0002714 -0.0000821 0.0006723 + 2 -0.0014227 -0.0076479 -0.0014954 -0.0001158 0.0002350 -0.0005177 + 3 0.0032178 -0.0076297 0.0014639 0.0002289 -0.0000596 0.0000884 + 7 8 9 10 + 1 -0.0086798 -0.0028717 0.0001658 -0.0034293 + 2 0.0046903 0.0016838 -0.0000592 0.0046495 + 3 0.0061719 -0.0028729 -0.0032487 0.0026400 + Max gradient component = 1.050E-02 + RMS gradient = 3.901E-03 + Gradient time: CPU 6.01 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2685864620 -0.2685434914 -0.0424331928 + 2 C -0.0200135404 0.5423334879 -0.0113606626 + 3 N -1.2639312957 -0.2207729766 -0.0785924314 + 4 H 2.1482627409 0.3735905947 0.0000404479 + 5 H 1.3277131831 -0.8537520705 -0.9609526530 + 6 H 1.3088408659 -0.9589513371 0.8005673912 + 7 H -0.0825012810 1.3207212132 -0.7752938265 + 8 H -0.0735977566 1.1225719107 0.9101183865 + 9 H -1.1920725534 -1.0346310138 -0.6748990310 + 10 H -1.6172899717 -0.4741687843 0.8331633123 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149381065 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -140.150 -140.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.966449 0.044997 0.059020 0.069805 0.080316 0.082623 + 0.083561 0.125738 0.147393 0.160000 0.164595 0.230589 + 0.308385 0.345444 0.347315 0.347704 0.348185 0.349312 + 0.368421 0.457865 0.464216 1.039976 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002512 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00078820 + Step Taken. Stepsize is 0.072741 + + Maximum Tolerance Cnvgd? + Gradient 0.005092 0.000300 NO + Displacement 0.032451 0.001200 NO + Energy change 0.002042 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.086881 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2598909331 -0.2648712601 -0.0462052018 + 2 C -0.0233390236 0.5469896606 -0.0087956580 + 3 N -1.2592334596 -0.2288494752 -0.0793665926 + 4 H 2.1404428494 0.3756876801 -0.0016584588 + 5 H 1.3177300605 -0.8475680757 -0.9664454604 + 6 H 1.2957899553 -0.9569813986 0.7950748373 + 7 H -0.0579895891 1.3234453126 -0.7771256421 + 8 H -0.0677622000 1.1223831322 0.9178268411 + 9 H -1.1768949467 -1.0502063333 -0.6614157815 + 10 H -1.6246377261 -0.4716317097 0.8284688572 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9402536644 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518946 + N ( 3) 2.519600 1.460939 + H ( 4) 1.089804 2.170564 3.453882 + H ( 5) 1.090744 2.158785 2.794720 1.761824 + H ( 6) 1.089980 2.155977 2.796957 1.767549 1.765051 + H ( 7) 2.189476 1.092893 2.083140 2.516485 2.577158 3.082998 + H ( 8) 2.148603 1.091641 2.059084 2.505829 3.057904 2.489598 + H ( 9) 2.633090 2.075485 1.010044 3.670584 2.521361 2.871276 + H ( 10) 3.021309 2.074309 1.008280 3.947517 3.467070 2.960672 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.706864 + H ( 9) 2.626701 2.905913 + H ( 10) 2.873086 2.229962 1.659813 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000029 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17769 function pairs ( 22248 Cartesian) + Smallest overlap matrix eigenvalue = 8.28E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0866588839 3.49E-02 + 2 -134.9352489728 1.34E-02 + 3 -135.0982644725 3.98E-03 + 4 -135.1198738500 2.88E-03 + 5 -135.1496359781 2.75E-04 + 6 -135.1499089626 5.94E-05 + 7 -135.1499240641 9.13E-06 + 8 -135.1499244390 2.98E-06 + 9 -135.1499244737 8.54E-07 + 10 -135.1499244772 1.73E-07 + 11 -135.1499244774 3.99E-08 + 12 -135.1499244774 7.35E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.28 s wall 25.70 s + SCF energy in the final basis set = -135.1499244774 + Total energy in the final basis set = -135.1499244774 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.524 -0.979 -0.824 -0.694 -0.569 -0.509 + -0.492 -0.459 -0.424 -0.397 -0.295 + -- Virtual -- + 0.067 0.105 0.109 0.125 0.151 0.163 0.171 0.224 + 0.258 0.292 0.305 0.355 0.364 0.372 0.443 0.459 + 0.473 0.480 0.504 0.507 0.528 0.535 0.557 0.587 + 0.594 0.619 0.634 0.656 0.743 0.807 0.817 0.855 + 0.886 0.973 0.981 1.014 1.027 1.053 1.091 1.112 + 1.128 1.143 1.173 1.188 1.210 1.220 1.263 1.274 + 1.322 1.328 1.364 1.378 1.405 1.438 1.463 1.513 + 1.547 1.567 1.604 1.634 1.696 1.738 1.845 1.862 + 2.238 2.291 2.313 2.354 2.420 2.435 2.519 2.539 + 2.566 2.648 2.661 2.685 2.784 2.810 2.825 2.848 + 2.873 2.917 2.937 2.991 2.999 3.067 3.073 3.092 + 3.095 3.114 3.156 3.163 3.214 3.247 3.258 3.281 + 3.317 3.363 3.378 3.391 3.432 3.438 3.462 3.510 + 3.514 3.522 3.538 3.590 3.654 3.690 3.704 3.747 + 3.756 3.778 3.802 3.820 3.864 3.894 3.935 3.947 + 3.968 3.979 4.007 4.017 4.044 4.071 4.093 4.133 + 4.174 4.180 4.207 4.221 4.269 4.304 4.330 4.347 + 4.396 4.436 4.471 4.695 4.708 4.728 4.766 4.784 + 4.832 4.848 4.908 4.924 5.010 5.025 5.108 5.152 + 5.180 5.249 5.271 5.310 5.320 5.372 5.396 5.448 + 5.509 5.531 5.703 5.765 5.778 5.799 5.824 5.913 + 5.991 6.109 6.174 6.691 11.946 12.892 13.480 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.524 -0.979 -0.824 -0.694 -0.569 -0.509 + -0.492 -0.459 -0.424 -0.397 -0.295 + -- Virtual -- + 0.067 0.105 0.109 0.125 0.151 0.163 0.171 0.224 + 0.258 0.292 0.305 0.355 0.364 0.372 0.443 0.459 + 0.473 0.480 0.504 0.507 0.528 0.535 0.557 0.587 + 0.594 0.619 0.634 0.656 0.743 0.807 0.817 0.855 + 0.886 0.973 0.981 1.014 1.027 1.053 1.091 1.112 + 1.128 1.143 1.173 1.188 1.210 1.220 1.263 1.274 + 1.322 1.328 1.364 1.378 1.405 1.438 1.463 1.513 + 1.547 1.567 1.604 1.634 1.696 1.738 1.845 1.862 + 2.238 2.291 2.313 2.354 2.420 2.435 2.519 2.539 + 2.566 2.648 2.661 2.685 2.784 2.810 2.825 2.848 + 2.873 2.917 2.937 2.991 2.999 3.067 3.073 3.092 + 3.095 3.114 3.156 3.163 3.214 3.247 3.258 3.281 + 3.317 3.363 3.378 3.391 3.432 3.438 3.462 3.510 + 3.514 3.522 3.538 3.590 3.654 3.690 3.704 3.747 + 3.756 3.778 3.802 3.820 3.864 3.894 3.935 3.947 + 3.968 3.979 4.007 4.017 4.044 4.071 4.093 4.133 + 4.174 4.180 4.207 4.221 4.269 4.304 4.330 4.347 + 4.396 4.436 4.471 4.695 4.708 4.728 4.766 4.784 + 4.832 4.848 4.908 4.924 5.010 5.025 5.108 5.152 + 5.180 5.249 5.271 5.310 5.320 5.372 5.396 5.448 + 5.509 5.531 5.703 5.765 5.778 5.799 5.824 5.913 + 5.991 6.109 6.174 6.691 11.946 12.892 13.480 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.315418 0.000000 + 2 C -0.107147 0.000000 + 3 N -0.438764 0.000000 + 4 H 0.097688 0.000000 + 5 H 0.098283 0.000000 + 6 H 0.102854 0.000000 + 7 H 0.105236 0.000000 + 8 H 0.099968 0.000000 + 9 H 0.175353 0.000000 + 10 H 0.181947 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7091 Y -0.6770 Z 0.5734 + Tot 1.1358 + Quadrupole Moments (Debye-Ang) + XX -23.1441 XY 1.8247 YY -20.0386 + XZ -1.5222 YZ 0.5971 ZZ -19.7455 + Octopole Moments (Debye-Ang^2) + XXX 0.2800 XXY -2.0559 XYY -2.6318 + YYY -0.3713 XXZ 4.0695 XYZ -0.3695 + YYZ -0.1995 XZZ -2.8942 YZZ -0.9841 + ZZZ 2.7134 + Hexadecapole Moments (Debye-Ang^3) + XXXX -190.0220 XXXY 8.4906 XXYY -38.9062 + XYYY 2.9913 YYYY -62.3902 XXXZ -5.7557 + XXYZ -0.2147 XYYZ 1.2572 YYYZ -0.2055 + XXZZ -35.0599 XYZZ 0.9727 YYZZ -14.9443 + XZZZ -0.9635 YZZZ -0.5070 ZZZZ -38.2841 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000286 0.0084428 0.0015997 -0.0000693 0.0000412 -0.0000042 + 2 -0.0002089 -0.0061544 -0.0047791 0.0000425 0.0001527 -0.0000533 + 3 0.0019313 -0.0072456 0.0026655 0.0002126 -0.0000359 0.0000149 + 7 8 9 10 + 1 -0.0049064 -0.0015984 -0.0003504 -0.0031263 + 2 0.0044503 0.0019218 0.0004177 0.0042108 + 3 0.0051859 -0.0014943 -0.0022841 0.0010497 + Max gradient component = 8.443E-03 + RMS gradient = 3.222E-03 + Gradient time: CPU 6.16 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2598909331 -0.2648712601 -0.0462052018 + 2 C -0.0233390236 0.5469896606 -0.0087956580 + 3 N -1.2592334596 -0.2288494752 -0.0793665926 + 4 H 2.1404428494 0.3756876801 -0.0016584588 + 5 H 1.3177300605 -0.8475680757 -0.9664454604 + 6 H 1.2957899553 -0.9569813986 0.7950748373 + 7 H -0.0579895891 1.3234453126 -0.7771256421 + 8 H -0.0677622000 1.1223831322 0.9178268411 + 9 H -1.1768949467 -1.0502063333 -0.6614157815 + 10 H -1.6246377261 -0.4716317097 0.8284688572 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149924477 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -140.000 -140.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.955143 0.037417 0.045133 0.068641 0.076094 0.082672 + 0.083562 0.106974 0.138095 0.159949 0.160000 0.164494 + 0.228157 0.320378 0.345224 0.347315 0.347705 0.348162 + 0.349876 0.385551 0.457370 0.460121 1.056032 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000005 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00063686 + Step Taken. Stepsize is 0.122817 + + Maximum Tolerance Cnvgd? + Gradient 0.002774 0.000300 NO + Displacement 0.054043 0.001200 NO + Energy change -0.000543 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.122585 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2510073272 -0.2610626397 -0.0502782295 + 2 C -0.0319372245 0.5526991095 -0.0015975756 + 3 N -1.2555822361 -0.2326658005 -0.0850155491 + 4 H 2.1332351934 0.3774890767 -0.0056551054 + 5 H 1.3043388843 -0.8376795805 -0.9746193802 + 6 H 1.2901482913 -0.9594678651 0.7856180610 + 7 H -0.0328417722 1.3194039327 -0.7816436913 + 8 H -0.0663213694 1.1162282682 0.9330004819 + 9 H -1.1480199648 -1.0697323051 -0.6368434549 + 10 H -1.6400302761 -0.4568146635 0.8173921837 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0848992321 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520041 + N ( 3) 2.506991 1.456387 + H ( 4) 1.089984 2.172254 3.444223 + H ( 5) 1.090751 2.159990 2.776803 1.761419 + H ( 6) 1.089965 2.157375 2.786932 1.767587 1.764503 + H ( 7) 2.163571 1.093759 2.095067 2.486212 2.545251 3.065921 + H ( 8) 2.144556 1.091889 2.066449 2.502970 3.055402 2.483998 + H ( 9) 2.598718 2.069169 1.008347 3.641357 2.486364 2.824928 + H ( 10) 3.024776 2.067807 1.006172 3.951076 3.467805 2.973149 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.726964 + H ( 9) 2.640561 2.900501 + H ( 10) 2.880091 2.228091 1.653041 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000029 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2588 shell pairs + There are 17772 function pairs ( 22251 Cartesian) + Smallest overlap matrix eigenvalue = 8.02E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0947957838 3.50E-02 + 2 -134.9361510060 1.34E-02 + 3 -135.0987849779 3.97E-03 + 4 -135.1203276856 2.88E-03 + 5 -135.1500228931 2.71E-04 + 6 -135.1502862874 5.95E-05 + 7 -135.1503014095 9.08E-06 + 8 -135.1503017839 2.82E-06 + 9 -135.1503018150 8.55E-07 + 10 -135.1503018185 1.79E-07 + 11 -135.1503018187 3.93E-08 + 12 -135.1503018187 6.99E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.47 s + SCF energy in the final basis set = -135.1503018187 + Total energy in the final basis set = -135.1503018187 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.523 -0.981 -0.824 -0.694 -0.570 -0.510 + -0.494 -0.457 -0.423 -0.399 -0.295 + -- Virtual -- + 0.067 0.104 0.108 0.126 0.151 0.163 0.170 0.225 + 0.257 0.292 0.307 0.356 0.364 0.372 0.443 0.460 + 0.473 0.479 0.504 0.507 0.528 0.535 0.558 0.588 + 0.593 0.619 0.633 0.656 0.742 0.806 0.822 0.857 + 0.887 0.977 0.981 1.012 1.029 1.054 1.092 1.117 + 1.131 1.143 1.171 1.185 1.212 1.218 1.262 1.270 + 1.321 1.326 1.361 1.375 1.406 1.440 1.467 1.518 + 1.542 1.565 1.605 1.633 1.695 1.743 1.853 1.859 + 2.236 2.294 2.316 2.362 2.423 2.435 2.520 2.536 + 2.563 2.646 2.654 2.689 2.788 2.807 2.826 2.852 + 2.874 2.919 2.939 2.993 3.001 3.073 3.076 3.094 + 3.095 3.115 3.148 3.159 3.212 3.246 3.259 3.279 + 3.319 3.363 3.384 3.394 3.432 3.442 3.463 3.509 + 3.516 3.519 3.539 3.593 3.652 3.694 3.713 3.750 + 3.756 3.782 3.810 3.827 3.857 3.894 3.928 3.949 + 3.963 3.982 4.002 4.019 4.041 4.075 4.092 4.129 + 4.176 4.193 4.211 4.224 4.264 4.302 4.326 4.355 + 4.401 4.439 4.475 4.692 4.714 4.731 4.771 4.797 + 4.826 4.850 4.907 4.917 5.002 5.022 5.119 5.151 + 5.190 5.258 5.275 5.315 5.317 5.376 5.401 5.457 + 5.506 5.533 5.706 5.764 5.788 5.802 5.823 5.917 + 5.992 6.114 6.174 6.701 11.949 12.948 13.496 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.523 -0.981 -0.824 -0.694 -0.570 -0.510 + -0.494 -0.457 -0.423 -0.399 -0.295 + -- Virtual -- + 0.067 0.104 0.108 0.126 0.151 0.163 0.170 0.225 + 0.257 0.292 0.307 0.356 0.364 0.372 0.443 0.460 + 0.473 0.479 0.504 0.507 0.528 0.535 0.558 0.588 + 0.593 0.619 0.633 0.656 0.742 0.806 0.822 0.857 + 0.887 0.977 0.981 1.012 1.029 1.054 1.092 1.117 + 1.131 1.143 1.171 1.185 1.212 1.218 1.262 1.270 + 1.321 1.326 1.361 1.375 1.406 1.440 1.467 1.518 + 1.542 1.565 1.605 1.633 1.695 1.743 1.853 1.859 + 2.236 2.294 2.316 2.362 2.423 2.435 2.520 2.536 + 2.563 2.646 2.654 2.689 2.788 2.807 2.826 2.852 + 2.874 2.919 2.939 2.993 3.001 3.073 3.076 3.094 + 3.095 3.115 3.148 3.159 3.212 3.246 3.259 3.279 + 3.319 3.363 3.384 3.394 3.432 3.442 3.463 3.509 + 3.516 3.519 3.539 3.593 3.652 3.694 3.713 3.750 + 3.756 3.782 3.810 3.827 3.857 3.894 3.928 3.949 + 3.963 3.982 4.002 4.019 4.041 4.075 4.092 4.129 + 4.176 4.193 4.211 4.224 4.264 4.302 4.326 4.355 + 4.401 4.439 4.475 4.692 4.714 4.731 4.771 4.797 + 4.826 4.850 4.907 4.917 5.002 5.022 5.119 5.151 + 5.190 5.258 5.275 5.315 5.317 5.376 5.401 5.457 + 5.506 5.533 5.706 5.764 5.788 5.802 5.823 5.917 + 5.992 6.114 6.174 6.701 11.949 12.948 13.496 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.318457 0.000000 + 2 C -0.102504 0.000000 + 3 N -0.434541 0.000000 + 4 H 0.097382 0.000000 + 5 H 0.098414 0.000000 + 6 H 0.102638 0.000000 + 7 H 0.101350 0.000000 + 8 H 0.099675 0.000000 + 9 H 0.174921 0.000000 + 10 H 0.181123 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6991 Y -0.6738 Z 0.6192 + Tot 1.1516 + Quadrupole Moments (Debye-Ang) + XX -23.1334 XY 1.8064 YY -20.0330 + XZ -1.6618 YZ 0.6117 ZZ -19.8064 + Octopole Moments (Debye-Ang^2) + XXX 0.2103 XXY -1.9235 XYY -2.5682 + YYY -0.6609 XXZ 4.3172 XYZ -0.3617 + YYZ -0.1828 XZZ -2.6896 YZZ -0.8882 + ZZZ 2.8104 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.1939 XXXY 8.0189 XXYY -38.7387 + XYYY 2.9826 YYYY -62.5910 XXXZ -6.1008 + XXYZ -0.3181 XYYZ 1.2466 YYYZ -0.2681 + XXZZ -35.0213 XYZZ 0.8479 YYZZ -15.0192 + XZZZ -0.9607 YZZZ -0.6251 ZZZZ -38.3573 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0008630 0.0014613 0.0034958 0.0000251 0.0002340 -0.0002616 + 2 0.0005667 -0.0041929 -0.0060297 0.0000651 0.0000270 0.0001780 + 3 0.0001451 -0.0047679 0.0033508 0.0002051 0.0000842 -0.0000680 + 7 8 9 10 + 1 -0.0011911 -0.0003648 -0.0003919 -0.0021437 + 2 0.0029864 0.0009701 0.0014188 0.0040105 + 3 0.0028036 0.0001291 -0.0009636 -0.0009184 + Max gradient component = 6.030E-03 + RMS gradient = 2.217E-03 + Gradient time: CPU 5.98 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2510073272 -0.2610626397 -0.0502782295 + 2 C -0.0319372245 0.5526991095 -0.0015975756 + 3 N -1.2555822361 -0.2326658005 -0.0850155491 + 4 H 2.1332351934 0.3774890767 -0.0056551054 + 5 H 1.3043388843 -0.8376795805 -0.9746193802 + 6 H 1.2901482913 -0.9594678651 0.7856180610 + 7 H -0.0328417722 1.3194039327 -0.7816436913 + 8 H -0.0663213694 1.1162282682 0.9330004819 + 9 H -1.1480199648 -1.0697323051 -0.6368434549 + 10 H -1.6400302761 -0.4568146635 0.8173921837 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150301819 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -140.000 -140.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.943797 0.025061 0.045087 0.069323 0.077535 0.082684 + 0.083574 0.114135 0.142146 0.159920 0.160000 0.160473 + 0.165992 0.230450 0.325256 0.345371 0.347315 0.347705 + 0.348224 0.354788 0.386621 0.458036 0.469539 1.075937 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000044 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00010157 + Step Taken. Stepsize is 0.058063 + + Maximum Tolerance Cnvgd? + Gradient 0.001599 0.000300 NO + Displacement 0.037230 0.001200 NO + Energy change -0.000377 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.051294 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2495812789 -0.2605215472 -0.0507835291 + 2 C -0.0341038973 0.5556556446 0.0018468731 + 3 N -1.2565835815 -0.2314492404 -0.0903192910 + 4 H 2.1322223803 0.3774421767 -0.0075167910 + 5 H 1.2986278192 -0.8335253541 -0.9776753116 + 6 H 1.2922990402 -0.9624898922 0.7823016356 + 7 H -0.0281590462 1.3179755084 -0.7824406826 + 8 H -0.0656834404 1.1137862700 0.9387036606 + 9 H -1.1359094564 -1.0786560690 -0.6248702671 + 10 H -1.6482942437 -0.4498199641 0.8111114437 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0662568734 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522092 + N ( 3) 2.506645 1.456875 + H ( 4) 1.089920 2.173664 3.444069 + H ( 5) 1.090810 2.159968 2.771101 1.761400 + H ( 6) 1.090236 2.161763 2.791539 1.767683 1.764707 + H ( 7) 2.158610 1.093743 2.094941 2.480395 2.535239 3.064727 + H ( 8) 2.144231 1.090966 2.070456 2.503662 3.053830 2.485860 + H ( 9) 2.586404 2.068266 1.008993 3.630707 2.472151 2.808883 + H ( 10) 3.029254 2.066761 1.006827 3.955606 3.468622 2.985088 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.733620 + H ( 9) 2.644954 2.897749 + H ( 10) 2.879123 2.228408 1.649247 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000029 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2588 shell pairs + There are 17772 function pairs ( 22251 Cartesian) + Smallest overlap matrix eigenvalue = 7.93E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0922609115 3.49E-02 + 2 -134.9359277971 1.34E-02 + 3 -135.0988494094 3.97E-03 + 4 -135.1204001706 2.88E-03 + 5 -135.1500950183 2.73E-04 + 6 -135.1503626616 5.94E-05 + 7 -135.1503777448 9.10E-06 + 8 -135.1503781219 2.80E-06 + 9 -135.1503781525 8.59E-07 + 10 -135.1503781560 1.82E-07 + 11 -135.1503781562 3.92E-08 + 12 -135.1503781562 6.92E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 25.54 s + SCF energy in the final basis set = -135.1503781562 + Total energy in the final basis set = -135.1503781562 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.523 -0.982 -0.823 -0.694 -0.569 -0.510 + -0.494 -0.456 -0.423 -0.400 -0.295 + -- Virtual -- + 0.067 0.104 0.108 0.126 0.151 0.163 0.169 0.225 + 0.257 0.292 0.307 0.356 0.363 0.372 0.443 0.460 + 0.473 0.479 0.504 0.507 0.528 0.535 0.558 0.589 + 0.592 0.618 0.632 0.656 0.742 0.805 0.823 0.858 + 0.887 0.979 0.981 1.011 1.029 1.053 1.092 1.118 + 1.132 1.142 1.170 1.184 1.214 1.216 1.263 1.269 + 1.319 1.325 1.360 1.375 1.406 1.440 1.467 1.519 + 1.539 1.564 1.606 1.633 1.694 1.744 1.854 1.859 + 2.235 2.293 2.317 2.364 2.421 2.434 2.517 2.535 + 2.564 2.645 2.652 2.689 2.789 2.804 2.827 2.852 + 2.875 2.919 2.939 2.992 3.002 3.074 3.075 3.093 + 3.095 3.115 3.146 3.158 3.211 3.244 3.259 3.280 + 3.319 3.363 3.384 3.395 3.431 3.444 3.460 3.505 + 3.516 3.519 3.537 3.592 3.650 3.694 3.715 3.750 + 3.755 3.781 3.813 3.828 3.853 3.892 3.926 3.948 + 3.963 3.983 3.999 4.019 4.039 4.075 4.091 4.127 + 4.174 4.195 4.211 4.224 4.261 4.299 4.322 4.355 + 4.402 4.438 4.477 4.692 4.714 4.732 4.774 4.801 + 4.825 4.849 4.903 4.920 4.998 5.025 5.123 5.151 + 5.192 5.260 5.275 5.314 5.317 5.375 5.399 5.457 + 5.503 5.535 5.700 5.763 5.786 5.801 5.821 5.914 + 5.990 6.107 6.169 6.704 11.940 12.941 13.483 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.523 -0.982 -0.823 -0.694 -0.569 -0.510 + -0.494 -0.456 -0.423 -0.400 -0.295 + -- Virtual -- + 0.067 0.104 0.108 0.126 0.151 0.163 0.169 0.225 + 0.257 0.292 0.307 0.356 0.363 0.372 0.443 0.460 + 0.473 0.479 0.504 0.507 0.528 0.535 0.558 0.589 + 0.592 0.618 0.632 0.656 0.742 0.805 0.823 0.858 + 0.887 0.979 0.981 1.011 1.029 1.053 1.092 1.118 + 1.132 1.142 1.170 1.184 1.214 1.216 1.263 1.269 + 1.319 1.325 1.360 1.375 1.406 1.440 1.467 1.519 + 1.539 1.564 1.606 1.633 1.694 1.744 1.854 1.859 + 2.235 2.293 2.317 2.364 2.421 2.434 2.517 2.535 + 2.564 2.645 2.652 2.689 2.789 2.804 2.827 2.852 + 2.875 2.919 2.939 2.992 3.002 3.074 3.075 3.093 + 3.095 3.115 3.146 3.158 3.211 3.244 3.259 3.280 + 3.319 3.363 3.384 3.395 3.431 3.444 3.460 3.505 + 3.516 3.519 3.537 3.592 3.650 3.694 3.715 3.750 + 3.755 3.781 3.813 3.828 3.853 3.892 3.926 3.948 + 3.963 3.983 3.999 4.019 4.039 4.075 4.091 4.127 + 4.174 4.195 4.211 4.224 4.261 4.299 4.322 4.355 + 4.402 4.438 4.477 4.692 4.714 4.732 4.774 4.801 + 4.825 4.849 4.903 4.920 4.998 5.025 5.123 5.151 + 5.192 5.260 5.275 5.314 5.317 5.375 5.399 5.457 + 5.503 5.535 5.700 5.763 5.786 5.801 5.821 5.914 + 5.990 6.107 6.169 6.704 11.940 12.941 13.483 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320133 0.000000 + 2 C -0.101824 0.000000 + 3 N -0.432566 0.000000 + 4 H 0.097733 0.000000 + 5 H 0.098612 0.000000 + 6 H 0.102932 0.000000 + 7 H 0.100678 0.000000 + 8 H 0.100033 0.000000 + 9 H 0.174377 0.000000 + 10 H 0.180157 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7099 Y -0.6748 Z 0.6461 + Tot 1.1734 + Quadrupole Moments (Debye-Ang) + XX -23.1408 XY 1.7884 YY -20.0193 + XZ -1.7223 YZ 0.6083 ZZ -19.8506 + Octopole Moments (Debye-Ang^2) + XXX 0.2584 XXY -1.8792 XYY -2.5430 + YYY -0.8040 XXZ 4.4535 XYZ -0.3579 + YYZ -0.1607 XZZ -2.5757 YZZ -0.8498 + ZZZ 2.8723 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.0022 XXXY 7.9241 XXYY -38.7599 + XYYY 3.0402 YYYY -62.6432 XXXZ -6.3636 + XXYZ -0.3765 XYYZ 1.2219 YYYZ -0.3207 + XXZZ -35.1329 XYZZ 0.8030 YYZZ -15.0519 + XZZZ -1.0581 YZZZ -0.6896 ZZZZ -38.4023 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002432 -0.0003360 0.0037530 0.0000176 0.0001295 -0.0000937 + 2 0.0003962 -0.0023756 -0.0053011 0.0000506 0.0000260 0.0000096 + 3 -0.0000413 -0.0032863 0.0025664 0.0001881 0.0000351 -0.0000092 + 7 8 9 10 + 1 -0.0007359 0.0001003 -0.0004721 -0.0021195 + 2 0.0022848 0.0003419 0.0010458 0.0035218 + 3 0.0019578 0.0001723 -0.0008073 -0.0007756 + Max gradient component = 5.301E-03 + RMS gradient = 1.778E-03 + Gradient time: CPU 6.05 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2495812789 -0.2605215472 -0.0507835291 + 2 C -0.0341038973 0.5556556446 0.0018468731 + 3 N -1.2565835815 -0.2314492404 -0.0903192910 + 4 H 2.1322223803 0.3774421767 -0.0075167910 + 5 H 1.2986278192 -0.8335253541 -0.9776753116 + 6 H 1.2922990402 -0.9624898922 0.7823016356 + 7 H -0.0281590462 1.3179755084 -0.7824406826 + 8 H -0.0656834404 1.1137862700 0.9387036606 + 9 H -1.1359094564 -1.0786560690 -0.6248702671 + 10 H -1.6482942437 -0.4498199641 0.8111114437 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150378156 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -140.000 -140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011744 0.045078 0.071375 0.080558 0.082734 0.083542 + 0.118381 0.139229 0.159768 0.159995 0.160000 0.163031 + 0.166035 0.230036 0.320391 0.345293 0.347329 0.347592 + 0.348205 0.349353 0.389112 0.456488 0.460044 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00011152 + Step Taken. Stepsize is 0.088235 + + Maximum Tolerance Cnvgd? + Gradient 0.001203 0.000300 NO + Displacement 0.062110 0.001200 NO + Energy change -0.000076 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.074444 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2474112492 -0.2608546909 -0.0518366819 + 2 C -0.0354932390 0.5595402321 0.0054007058 + 3 N -1.2592952437 -0.2277763861 -0.0997877342 + 4 H 2.1310197449 0.3756049621 -0.0093836976 + 5 H 1.2912204299 -0.8284325236 -0.9823544990 + 6 H 1.2924898873 -0.9674504785 0.7773619918 + 7 H -0.0251594457 1.3181998655 -0.7816924515 + 8 H -0.0673871029 1.1104342969 0.9451349415 + 9 H -1.1153657118 -1.0907759551 -0.6050486349 + 10 H -1.6554437151 -0.4400917896 0.8025638004 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0397405266 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523866 + N ( 3) 2.507383 1.458980 + H ( 4) 1.089792 2.174357 3.444775 + H ( 5) 1.090838 2.159235 2.764931 1.761148 + H ( 6) 1.090358 2.165910 2.797877 1.768021 1.765200 + H ( 7) 2.155351 1.093246 2.092398 2.476702 2.526094 3.064482 + H ( 8) 2.145479 1.089772 2.074444 2.506805 3.052906 2.488979 + H ( 9) 2.564669 2.064538 1.010333 3.611663 2.450070 2.779215 + H ( 10) 3.031286 2.063728 1.008092 3.957515 3.466925 2.994838 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739794 + H ( 9) 2.650079 2.889058 + H ( 10) 2.873897 2.224046 1.642086 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000029 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2588 shell pairs + There are 17772 function pairs ( 22251 Cartesian) + Smallest overlap matrix eigenvalue = 7.76E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0887482227 3.49E-02 + 2 -134.9354951779 1.34E-02 + 3 -135.0989106102 3.97E-03 + 4 -135.1204860648 2.88E-03 + 5 -135.1501627684 2.77E-04 + 6 -135.1504393292 5.94E-05 + 7 -135.1504543720 9.18E-06 + 8 -135.1504547563 2.82E-06 + 9 -135.1504547873 8.64E-07 + 10 -135.1504547907 1.87E-07 + 11 -135.1504547909 3.89E-08 + 12 -135.1504547909 6.78E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.18 s wall 25.95 s + SCF energy in the final basis set = -135.1504547909 + Total energy in the final basis set = -135.1504547909 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.524 -0.982 -0.824 -0.694 -0.568 -0.509 + -0.495 -0.456 -0.423 -0.401 -0.297 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.151 0.162 0.168 0.225 + 0.257 0.292 0.307 0.356 0.362 0.372 0.442 0.460 + 0.473 0.478 0.503 0.506 0.527 0.535 0.557 0.590 + 0.591 0.616 0.630 0.655 0.740 0.802 0.824 0.859 + 0.888 0.981 0.982 1.010 1.029 1.052 1.093 1.119 + 1.132 1.140 1.167 1.182 1.213 1.216 1.265 1.269 + 1.317 1.324 1.360 1.375 1.404 1.441 1.467 1.521 + 1.535 1.563 1.607 1.634 1.692 1.746 1.853 1.859 + 2.233 2.292 2.318 2.366 2.419 2.434 2.512 2.533 + 2.567 2.644 2.649 2.688 2.790 2.800 2.827 2.850 + 2.876 2.918 2.940 2.991 3.003 3.074 3.077 3.093 + 3.094 3.116 3.147 3.157 3.210 3.241 3.261 3.283 + 3.318 3.364 3.383 3.397 3.430 3.446 3.453 3.499 + 3.516 3.519 3.533 3.591 3.644 3.692 3.714 3.751 + 3.753 3.778 3.817 3.827 3.850 3.889 3.928 3.948 + 3.965 3.984 3.995 4.021 4.035 4.075 4.089 4.124 + 4.171 4.199 4.211 4.225 4.255 4.297 4.317 4.355 + 4.403 4.438 4.480 4.692 4.713 4.732 4.778 4.805 + 4.824 4.848 4.899 4.928 4.995 5.031 5.129 5.154 + 5.197 5.263 5.273 5.312 5.317 5.372 5.396 5.456 + 5.497 5.538 5.688 5.763 5.781 5.800 5.821 5.908 + 5.986 6.092 6.163 6.711 11.925 12.917 13.470 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.524 -0.982 -0.824 -0.694 -0.568 -0.509 + -0.495 -0.456 -0.423 -0.401 -0.297 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.151 0.162 0.168 0.225 + 0.257 0.292 0.307 0.356 0.362 0.372 0.442 0.460 + 0.473 0.478 0.503 0.506 0.527 0.535 0.557 0.590 + 0.591 0.616 0.630 0.655 0.740 0.802 0.824 0.859 + 0.888 0.981 0.982 1.010 1.029 1.052 1.093 1.119 + 1.132 1.140 1.167 1.182 1.213 1.216 1.265 1.269 + 1.317 1.324 1.360 1.375 1.404 1.441 1.467 1.521 + 1.535 1.563 1.607 1.634 1.692 1.746 1.853 1.859 + 2.233 2.292 2.318 2.366 2.419 2.434 2.512 2.533 + 2.567 2.644 2.649 2.688 2.790 2.800 2.827 2.850 + 2.876 2.918 2.940 2.991 3.003 3.074 3.077 3.093 + 3.094 3.116 3.147 3.157 3.210 3.241 3.261 3.283 + 3.318 3.364 3.383 3.397 3.430 3.446 3.453 3.499 + 3.516 3.519 3.533 3.591 3.644 3.692 3.714 3.751 + 3.753 3.778 3.817 3.827 3.850 3.889 3.928 3.948 + 3.965 3.984 3.995 4.021 4.035 4.075 4.089 4.124 + 4.171 4.199 4.211 4.225 4.255 4.297 4.317 4.355 + 4.403 4.438 4.480 4.692 4.713 4.732 4.778 4.805 + 4.824 4.848 4.899 4.928 4.995 5.031 5.129 5.154 + 5.197 5.263 5.273 5.312 5.317 5.372 5.396 5.456 + 5.497 5.538 5.688 5.763 5.781 5.800 5.821 5.908 + 5.986 6.092 6.163 6.711 11.925 12.917 13.470 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322429 0.000000 + 2 C -0.101707 0.000000 + 3 N -0.428627 0.000000 + 4 H 0.098475 0.000000 + 5 H 0.099081 0.000000 + 6 H 0.103552 0.000000 + 7 H 0.100343 0.000000 + 8 H 0.100234 0.000000 + 9 H 0.172892 0.000000 + 10 H 0.178186 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7467 Y -0.6778 Z 0.6915 + Tot 1.2228 + Quadrupole Moments (Debye-Ang) + XX -23.1870 XY 1.7438 YY -19.9896 + XZ -1.8181 YZ 0.5875 ZZ -19.9252 + Octopole Moments (Debye-Ang^2) + XXX 0.4833 XXY -1.7918 XYY -2.4987 + YYY -0.9944 XXZ 4.6587 XYZ -0.3362 + YYZ -0.1045 XZZ -2.3886 YZZ -0.8007 + ZZZ 3.0147 + Hexadecapole Moments (Debye-Ang^3) + XXXX -187.8921 XXXY 7.8077 XXYY -38.8127 + XYYY 3.1514 YYYY -62.6776 XXXZ -6.7541 + XXYZ -0.4630 XYYZ 1.1567 YYYZ -0.4229 + XXZZ -35.3222 XYZZ 0.7397 YYZZ -15.1089 + XZZZ -1.2420 YZZZ -0.7902 ZZZZ -38.4646 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004857 -0.0010537 0.0033813 -0.0000389 0.0000051 0.0000469 + 2 -0.0000914 -0.0005747 -0.0035370 0.0000760 0.0000805 -0.0001074 + 3 -0.0000787 -0.0016537 0.0014352 0.0001142 -0.0000252 -0.0000144 + 7 8 9 10 + 1 -0.0007769 0.0002039 -0.0003438 -0.0019096 + 2 0.0013848 -0.0004170 0.0003982 0.0027881 + 3 0.0012552 0.0000352 -0.0006491 -0.0004188 + Max gradient component = 3.537E-03 + RMS gradient = 1.253E-03 + Gradient time: CPU 6.01 s wall 6.52 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2474112492 -0.2608546909 -0.0518366819 + 2 C -0.0354932390 0.5595402321 0.0054007058 + 3 N -1.2592952437 -0.2277763861 -0.0997877342 + 4 H 2.1310197449 0.3756049621 -0.0093836976 + 5 H 1.2912204299 -0.8284325236 -0.9823544990 + 6 H 1.2924898873 -0.9674504785 0.7773619918 + 7 H -0.0251594457 1.3181998655 -0.7816924515 + 8 H -0.0673871029 1.1104342969 0.9451349415 + 9 H -1.1153657118 -1.0907759551 -0.6050486349 + 10 H -1.6554437151 -0.4400917896 0.8025638004 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150454791 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -140.000 -140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.007759 0.045074 0.071246 0.079393 0.083071 0.083646 + 0.109263 0.138685 0.159793 0.159995 0.160096 0.163264 + 0.165347 0.229412 0.323994 0.345133 0.347326 0.347777 + 0.348267 0.350428 0.393777 0.457755 0.462247 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00005655 + Step Taken. Stepsize is 0.069627 + + Maximum Tolerance Cnvgd? + Gradient 0.000972 0.000300 NO + Displacement 0.049319 0.001200 NO + Energy change -0.000077 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.057970 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2449409502 -0.2614280349 -0.0530804707 + 2 C -0.0356564691 0.5622371979 0.0064046963 + 3 N -1.2623223915 -0.2249057215 -0.1079158866 + 4 H 2.1302241656 0.3725168969 -0.0097048673 + 5 H 1.2862304946 -0.8252498336 -0.9860097708 + 6 H 1.2890641238 -0.9711055472 0.7735063937 + 7 H -0.0241902332 1.3214126904 -0.7796571962 + 8 H -0.0695054840 1.1090643964 0.9481795280 + 9 H -1.0982119572 -1.0995023555 -0.5883434600 + 10 H -1.6565763461 -0.4346421559 0.7969787741 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0208919993 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523776 + N ( 3) 2.508129 1.461976 + H ( 4) 1.089722 2.174234 3.446147 + H ( 5) 1.090851 2.158099 2.761627 1.760722 + H ( 6) 1.090337 2.166672 2.800588 1.768132 1.765553 + H ( 7) 2.154992 1.092873 2.091724 2.476839 2.523479 3.064734 + H ( 8) 2.146751 1.089544 2.077890 2.509752 3.052979 2.490648 + H ( 9) 2.545435 2.060128 1.011268 3.595061 2.432883 2.751401 + H ( 10) 3.028433 2.060621 1.009089 3.955010 3.462908 2.994185 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741426 + H ( 9) 2.655363 2.880435 + H ( 10) 2.869529 2.219163 1.634909 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000030 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17782 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.63E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0861286427 3.49E-02 + 2 -134.9350445905 1.34E-02 + 3 -135.0989089034 3.97E-03 + 4 -135.1205315851 2.88E-03 + 5 -135.1501895344 2.81E-04 + 6 -135.1504739317 5.95E-05 + 7 -135.1504890012 9.31E-06 + 8 -135.1504893946 2.88E-06 + 9 -135.1504894268 8.69E-07 + 10 -135.1504894302 1.90E-07 + 11 -135.1504894304 3.82E-08 + 12 -135.1504894304 6.60E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.63 s + SCF energy in the final basis set = -135.1504894304 + Total energy in the final basis set = -135.1504894304 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.524 -0.982 -0.824 -0.694 -0.567 -0.508 + -0.496 -0.455 -0.423 -0.402 -0.298 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.150 0.162 0.168 0.225 + 0.256 0.292 0.307 0.356 0.362 0.372 0.441 0.461 + 0.473 0.478 0.503 0.506 0.526 0.534 0.557 0.590 + 0.591 0.614 0.629 0.654 0.739 0.800 0.825 0.860 + 0.888 0.981 0.985 1.010 1.029 1.051 1.093 1.119 + 1.132 1.139 1.165 1.181 1.212 1.218 1.265 1.271 + 1.316 1.324 1.360 1.376 1.402 1.440 1.467 1.521 + 1.532 1.562 1.608 1.635 1.690 1.748 1.852 1.860 + 2.232 2.292 2.317 2.367 2.417 2.435 2.507 2.532 + 2.569 2.644 2.648 2.687 2.790 2.797 2.827 2.848 + 2.875 2.917 2.940 2.990 3.003 3.072 3.078 3.092 + 3.095 3.116 3.148 3.158 3.210 3.238 3.262 3.287 + 3.317 3.364 3.384 3.399 3.429 3.446 3.449 3.494 + 3.515 3.520 3.530 3.591 3.639 3.689 3.712 3.751 + 3.753 3.776 3.819 3.824 3.849 3.886 3.931 3.948 + 3.965 3.985 3.995 4.023 4.031 4.075 4.088 4.123 + 4.166 4.202 4.210 4.225 4.248 4.299 4.313 4.354 + 4.406 4.438 4.482 4.691 4.711 4.732 4.780 4.806 + 4.824 4.847 4.897 4.935 4.994 5.037 5.131 5.159 + 5.200 5.266 5.273 5.310 5.317 5.371 5.392 5.455 + 5.493 5.542 5.677 5.763 5.775 5.799 5.822 5.903 + 5.979 6.079 6.159 6.717 11.910 12.885 13.467 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.524 -0.982 -0.824 -0.694 -0.567 -0.508 + -0.496 -0.455 -0.423 -0.402 -0.298 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.150 0.162 0.168 0.225 + 0.256 0.292 0.307 0.356 0.362 0.372 0.441 0.461 + 0.473 0.478 0.503 0.506 0.526 0.534 0.557 0.590 + 0.591 0.614 0.629 0.654 0.739 0.800 0.825 0.860 + 0.888 0.981 0.985 1.010 1.029 1.051 1.093 1.119 + 1.132 1.139 1.165 1.181 1.212 1.218 1.265 1.271 + 1.316 1.324 1.360 1.376 1.402 1.440 1.467 1.521 + 1.532 1.562 1.608 1.635 1.690 1.748 1.852 1.860 + 2.232 2.292 2.317 2.367 2.417 2.435 2.507 2.532 + 2.569 2.644 2.648 2.687 2.790 2.797 2.827 2.848 + 2.875 2.917 2.940 2.990 3.003 3.072 3.078 3.092 + 3.095 3.116 3.148 3.158 3.210 3.238 3.262 3.287 + 3.317 3.364 3.384 3.399 3.429 3.446 3.449 3.494 + 3.515 3.520 3.530 3.591 3.639 3.689 3.712 3.751 + 3.753 3.776 3.819 3.824 3.849 3.886 3.931 3.948 + 3.965 3.985 3.995 4.023 4.031 4.075 4.088 4.123 + 4.166 4.202 4.210 4.225 4.248 4.299 4.313 4.354 + 4.406 4.438 4.482 4.691 4.711 4.732 4.780 4.806 + 4.824 4.847 4.897 4.935 4.994 5.037 5.131 5.159 + 5.200 5.266 5.273 5.310 5.317 5.371 5.392 5.455 + 5.493 5.542 5.677 5.763 5.775 5.799 5.822 5.903 + 5.979 6.079 6.159 6.717 11.910 12.885 13.467 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324006 0.000000 + 2 C -0.101989 0.000000 + 3 N -0.424981 0.000000 + 4 H 0.099129 0.000000 + 5 H 0.099563 0.000000 + 6 H 0.104078 0.000000 + 7 H 0.100384 0.000000 + 8 H 0.100059 0.000000 + 9 H 0.171338 0.000000 + 10 H 0.176425 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7896 Y -0.6794 Z 0.7294 + Tot 1.2716 + Quadrupole Moments (Debye-Ang) + XX -23.2483 XY 1.7005 YY -19.9580 + XZ -1.8939 YZ 0.5583 ZZ -19.9899 + Octopole Moments (Debye-Ang^2) + XXX 0.7864 XXY -1.7108 XYY -2.4561 + YYY -1.1098 XXZ 4.8157 XYZ -0.3034 + YYZ -0.0428 XZZ -2.2313 YZZ -0.7697 + ZZZ 3.1665 + Hexadecapole Moments (Debye-Ang^3) + XXXX -187.8574 XXXY 7.6822 XXYY -38.8592 + XYYY 3.2166 YYYY -62.7084 XXXZ -7.0353 + XXYZ -0.5298 XYYZ 1.0847 YYYZ -0.5129 + XXZZ -35.4657 XYZZ 0.6878 YYZZ -15.1659 + XZZZ -1.4030 YZZZ -0.8646 ZZZZ -38.5151 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005863 -0.0002424 0.0022031 -0.0000447 -0.0000423 0.0000750 + 2 -0.0003143 -0.0001719 -0.0021964 0.0000713 0.0001408 -0.0001068 + 3 0.0000127 -0.0011159 0.0005510 0.0000494 -0.0000589 -0.0000468 + 7 8 9 10 + 1 -0.0009754 0.0000787 -0.0000940 -0.0015443 + 2 0.0010887 -0.0005792 -0.0000904 0.0021581 + 3 0.0011131 0.0000214 -0.0003421 -0.0001840 + Max gradient component = 2.203E-03 + RMS gradient = 8.706E-04 + Gradient time: CPU 6.14 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2449409502 -0.2614280349 -0.0530804707 + 2 C -0.0356564691 0.5622371979 0.0064046963 + 3 N -1.2623223915 -0.2249057215 -0.1079158866 + 4 H 2.1302241656 0.3725168969 -0.0097048673 + 5 H 1.2862304946 -0.8252498336 -0.9860097708 + 6 H 1.2890641238 -0.9711055472 0.7735063937 + 7 H -0.0241902332 1.3214126904 -0.7796571962 + 8 H -0.0695054840 1.1090643964 0.9481795280 + 9 H -1.0982119572 -1.0995023555 -0.5883434600 + 10 H -1.6565763461 -0.4346421559 0.7969787741 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150489430 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -140.000 -140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.008243 0.045053 0.061526 0.074073 0.082749 0.083592 + 0.106896 0.138787 0.159867 0.160004 0.160210 0.161778 + 0.163679 0.230282 0.325339 0.345272 0.347331 0.347898 + 0.348242 0.351508 0.381051 0.458383 0.463801 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001167 + Step Taken. Stepsize is 0.016542 + + Maximum Tolerance Cnvgd? + Gradient 0.000580 0.000300 NO + Displacement 0.008331 0.001200 NO + Energy change -0.000035 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015012 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2438493371 -0.2616409130 -0.0536218647 + 2 C -0.0351967771 0.5625850203 0.0055353827 + 3 N -1.2633269955 -0.2244843201 -0.1095551187 + 4 H 2.1300856548 0.3708890376 -0.0090854476 + 5 H 1.2857689554 -0.8254484601 -0.9865575905 + 6 H 1.2860374460 -0.9714597309 0.7729002288 + 7 H -0.0248443744 1.3240164381 -0.7783156849 + 8 H -0.0699894433 1.1099302358 0.9474374437 + 9 H -1.0943280811 -1.1007058666 -0.5852573823 + 10 H -1.6540588688 -0.4352839083 0.7968777740 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0215307919 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522763 + N ( 3) 2.508075 1.463225 + H ( 4) 1.089721 2.173801 3.446710 + H ( 5) 1.090874 2.157739 2.761916 1.760553 + H ( 6) 1.090303 2.165133 2.799278 1.767999 1.765506 + H ( 7) 2.156171 1.092844 2.092590 2.478687 2.526118 3.064946 + H ( 8) 2.146974 1.089943 2.078930 2.510269 3.053540 2.490272 + H ( 9) 2.540421 2.058478 1.011246 3.590879 2.429335 2.743617 + H ( 10) 3.025124 2.059777 1.009321 3.952119 3.460557 2.988683 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739567 + H ( 9) 2.657131 2.878426 + H ( 10) 2.868922 2.218024 1.632906 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000030 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17782 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0859253073 3.49E-02 + 2 -134.9349266488 1.34E-02 + 3 -135.0988951377 3.97E-03 + 4 -135.1205431440 2.88E-03 + 5 -135.1501955275 2.81E-04 + 6 -135.1504812161 5.96E-05 + 7 -135.1504963292 9.36E-06 + 8 -135.1504967259 2.91E-06 + 9 -135.1504967587 8.70E-07 + 10 -135.1504967622 1.90E-07 + 11 -135.1504967624 3.80E-08 + 12 -135.1504967624 6.53E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.04 s wall 25.45 s + SCF energy in the final basis set = -135.1504967624 + Total energy in the final basis set = -135.1504967624 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.824 -0.694 -0.567 -0.508 + -0.496 -0.456 -0.423 -0.402 -0.299 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.150 0.162 0.168 0.225 + 0.256 0.292 0.307 0.356 0.362 0.372 0.440 0.461 + 0.472 0.478 0.503 0.506 0.526 0.534 0.557 0.590 + 0.592 0.613 0.629 0.654 0.739 0.799 0.825 0.860 + 0.889 0.981 0.985 1.010 1.029 1.051 1.093 1.119 + 1.132 1.138 1.165 1.181 1.212 1.219 1.265 1.271 + 1.316 1.324 1.360 1.376 1.401 1.440 1.467 1.521 + 1.532 1.561 1.608 1.635 1.689 1.748 1.851 1.860 + 2.232 2.291 2.316 2.368 2.417 2.435 2.506 2.532 + 2.570 2.645 2.648 2.687 2.790 2.797 2.826 2.847 + 2.875 2.917 2.941 2.989 3.003 3.072 3.078 3.091 + 3.095 3.115 3.149 3.160 3.210 3.238 3.262 3.287 + 3.317 3.365 3.384 3.400 3.429 3.444 3.449 3.494 + 3.515 3.521 3.529 3.591 3.637 3.688 3.711 3.751 + 3.753 3.776 3.819 3.822 3.849 3.885 3.933 3.948 + 3.965 3.985 3.996 4.024 4.030 4.075 4.088 4.123 + 4.165 4.202 4.211 4.226 4.247 4.301 4.312 4.353 + 4.407 4.438 4.481 4.691 4.709 4.731 4.781 4.805 + 4.825 4.847 4.897 4.937 4.995 5.037 5.130 5.161 + 5.201 5.266 5.272 5.310 5.317 5.371 5.391 5.455 + 5.493 5.543 5.674 5.763 5.774 5.799 5.824 5.902 + 5.977 6.076 6.157 6.719 11.907 12.871 13.470 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.824 -0.694 -0.567 -0.508 + -0.496 -0.456 -0.423 -0.402 -0.299 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.150 0.162 0.168 0.225 + 0.256 0.292 0.307 0.356 0.362 0.372 0.440 0.461 + 0.472 0.478 0.503 0.506 0.526 0.534 0.557 0.590 + 0.592 0.613 0.629 0.654 0.739 0.799 0.825 0.860 + 0.889 0.981 0.985 1.010 1.029 1.051 1.093 1.119 + 1.132 1.138 1.165 1.181 1.212 1.219 1.265 1.271 + 1.316 1.324 1.360 1.376 1.401 1.440 1.467 1.521 + 1.532 1.561 1.608 1.635 1.689 1.748 1.851 1.860 + 2.232 2.291 2.316 2.368 2.417 2.435 2.506 2.532 + 2.570 2.645 2.648 2.687 2.790 2.797 2.826 2.847 + 2.875 2.917 2.941 2.989 3.003 3.072 3.078 3.091 + 3.095 3.115 3.149 3.160 3.210 3.238 3.262 3.287 + 3.317 3.365 3.384 3.400 3.429 3.444 3.449 3.494 + 3.515 3.521 3.529 3.591 3.637 3.688 3.711 3.751 + 3.753 3.776 3.819 3.822 3.849 3.885 3.933 3.948 + 3.965 3.985 3.996 4.024 4.030 4.075 4.088 4.123 + 4.165 4.202 4.211 4.226 4.247 4.301 4.312 4.353 + 4.407 4.438 4.481 4.691 4.709 4.731 4.781 4.805 + 4.825 4.847 4.897 4.937 4.995 5.037 5.130 5.161 + 5.201 5.266 5.272 5.310 5.317 5.371 5.391 5.455 + 5.493 5.543 5.674 5.763 5.774 5.799 5.824 5.902 + 5.977 6.076 6.157 6.719 11.907 12.871 13.470 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324141 0.000000 + 2 C -0.102196 0.000000 + 3 N -0.424072 0.000000 + 4 H 0.099261 0.000000 + 5 H 0.099671 0.000000 + 6 H 0.104180 0.000000 + 7 H 0.100529 0.000000 + 8 H 0.099839 0.000000 + 9 H 0.170901 0.000000 + 10 H 0.176029 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8056 Y -0.6799 Z 0.7367 + Tot 1.2860 + Quadrupole Moments (Debye-Ang) + XX -23.2758 XY 1.6893 YY -19.9456 + XZ -1.9070 YZ 0.5483 ZZ -20.0042 + Octopole Moments (Debye-Ang^2) + XXX 0.9212 XXY -1.6916 XYY -2.4446 + YYY -1.1114 XXZ 4.8409 XYZ -0.2884 + YYZ -0.0243 XZZ -2.1985 YZZ -0.7709 + ZZZ 3.2141 + Hexadecapole Moments (Debye-Ang^3) + XXXX -187.8596 XXXY 7.6356 XXYY -38.8655 + XYYY 3.2137 YYYY -62.7212 XXXZ -7.0677 + XXYZ -0.5403 XYYZ 1.0630 YYYZ -0.5295 + XXZZ -35.4804 XYZZ 0.6775 YYZZ -15.1823 + XZZZ -1.4341 YZZZ -0.8745 ZZZZ -38.5238 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002479 0.0006905 0.0015695 -0.0000246 -0.0000037 0.0000274 + 2 -0.0001840 -0.0007419 -0.0022222 0.0000476 0.0001303 -0.0000642 + 3 0.0000522 -0.0014472 0.0002912 0.0000457 -0.0000561 -0.0000577 + 7 8 9 10 + 1 -0.0010857 -0.0000214 0.0000143 -0.0014141 + 2 0.0013103 -0.0003036 0.0000123 0.0020153 + 3 0.0013546 0.0000694 -0.0001260 -0.0001262 + Max gradient component = 2.222E-03 + RMS gradient = 8.497E-04 + Gradient time: CPU 6.03 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2438493371 -0.2616409130 -0.0536218647 + 2 C -0.0351967771 0.5625850203 0.0055353827 + 3 N -1.2633269955 -0.2244843201 -0.1095551187 + 4 H 2.1300856548 0.3708890376 -0.0090854476 + 5 H 1.2857689554 -0.8254484601 -0.9865575905 + 6 H 1.2860374460 -0.9714597309 0.7729002288 + 7 H -0.0248443744 1.3240164381 -0.7783156849 + 8 H -0.0699894433 1.1099302358 0.9474374437 + 9 H -1.0943280811 -1.1007058666 -0.5852573823 + 10 H -1.6540588688 -0.4352839083 0.7968777740 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150496762 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -140.000 -140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.009482 0.043071 0.045792 0.073277 0.082515 0.083532 + 0.108954 0.138867 0.157921 0.159994 0.160130 0.161045 + 0.163404 0.229776 0.315232 0.345225 0.347110 0.347336 + 0.348193 0.349179 0.369728 0.459258 0.460443 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000231 + Step Taken. Stepsize is 0.008278 + + Maximum Tolerance Cnvgd? + Gradient 0.000178 0.000300 YES + Displacement 0.003898 0.001200 NO + Energy change -0.000007 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007806 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2436200921 -0.2616104025 -0.0537752904 + 2 C -0.0349309499 0.5622429272 0.0047725441 + 3 N -1.2634447153 -0.2246926887 -0.1090601937 + 4 H 2.1301298172 0.3705092433 -0.0085038154 + 5 H 1.2865376038 -0.8261281871 -0.9862488501 + 6 H 1.2847609181 -0.9709973146 0.7731700031 + 7 H -0.0253311831 1.3250851945 -0.7778201041 + 8 H -0.0698625884 1.1106655900 0.9463725707 + 9 H -1.0953119010 -1.1001133334 -0.5864633266 + 10 H -1.6521702402 -0.4365634959 0.7979142030 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0254687714 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522122 + N ( 3) 2.507946 1.463377 + H ( 4) 1.089736 2.173575 3.446843 + H ( 5) 1.090885 2.157771 2.762896 1.760561 + H ( 6) 1.090303 2.163989 2.797973 1.767852 1.765374 + H ( 7) 2.156868 1.092919 2.093317 2.479733 2.528272 3.064948 + H ( 8) 2.146782 1.090229 2.078884 2.509898 3.053853 2.489643 + H ( 9) 2.541151 2.058494 1.011209 3.591691 2.430659 2.744088 + H ( 10) 3.023505 2.059648 1.009257 3.950629 3.459914 2.985263 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738045 + H ( 9) 2.657643 2.879006 + H ( 10) 2.869312 2.218030 1.633062 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000030 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17782 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.62E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0863041136 3.49E-02 + 2 -134.9349263668 1.34E-02 + 3 -135.0988781656 3.97E-03 + 4 -135.1205397820 2.88E-03 + 5 -135.1501973650 2.81E-04 + 6 -135.1504823924 5.96E-05 + 7 -135.1504975303 9.36E-06 + 8 -135.1504979272 2.92E-06 + 9 -135.1504979602 8.70E-07 + 10 -135.1504979637 1.90E-07 + 11 -135.1504979639 3.79E-08 + 12 -135.1504979639 6.53E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 25.83 s + SCF energy in the final basis set = -135.1504979639 + Total energy in the final basis set = -135.1504979639 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.824 -0.694 -0.567 -0.508 + -0.496 -0.456 -0.423 -0.401 -0.299 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.150 0.162 0.168 0.225 + 0.256 0.292 0.307 0.356 0.362 0.372 0.440 0.461 + 0.472 0.478 0.503 0.507 0.526 0.534 0.557 0.590 + 0.592 0.614 0.629 0.654 0.739 0.799 0.825 0.860 + 0.888 0.981 0.985 1.010 1.030 1.050 1.093 1.119 + 1.132 1.138 1.165 1.181 1.213 1.218 1.265 1.271 + 1.317 1.324 1.360 1.377 1.401 1.440 1.467 1.520 + 1.532 1.561 1.608 1.635 1.689 1.748 1.852 1.861 + 2.233 2.292 2.315 2.368 2.417 2.435 2.506 2.532 + 2.570 2.645 2.649 2.687 2.790 2.797 2.826 2.847 + 2.874 2.917 2.941 2.989 3.003 3.072 3.077 3.091 + 3.095 3.115 3.150 3.160 3.210 3.238 3.262 3.287 + 3.317 3.365 3.385 3.399 3.429 3.443 3.449 3.494 + 3.515 3.521 3.530 3.591 3.637 3.687 3.711 3.751 + 3.753 3.777 3.819 3.821 3.849 3.885 3.933 3.948 + 3.965 3.985 3.996 4.024 4.030 4.076 4.089 4.124 + 4.165 4.202 4.211 4.226 4.248 4.301 4.312 4.353 + 4.407 4.438 4.480 4.692 4.709 4.730 4.781 4.804 + 4.826 4.848 4.897 4.937 4.996 5.037 5.130 5.161 + 5.201 5.266 5.272 5.311 5.317 5.371 5.391 5.455 + 5.493 5.543 5.675 5.763 5.774 5.799 5.824 5.902 + 5.978 6.076 6.157 6.719 11.907 12.869 13.473 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.824 -0.694 -0.567 -0.508 + -0.496 -0.456 -0.423 -0.401 -0.299 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.150 0.162 0.168 0.225 + 0.256 0.292 0.307 0.356 0.362 0.372 0.440 0.461 + 0.472 0.478 0.503 0.507 0.526 0.534 0.557 0.590 + 0.592 0.614 0.629 0.654 0.739 0.799 0.825 0.860 + 0.888 0.981 0.985 1.010 1.030 1.050 1.093 1.119 + 1.132 1.138 1.165 1.181 1.213 1.218 1.265 1.271 + 1.317 1.324 1.360 1.377 1.401 1.440 1.467 1.520 + 1.532 1.561 1.608 1.635 1.689 1.748 1.852 1.861 + 2.233 2.292 2.315 2.368 2.417 2.435 2.506 2.532 + 2.570 2.645 2.649 2.687 2.790 2.797 2.826 2.847 + 2.874 2.917 2.941 2.989 3.003 3.072 3.077 3.091 + 3.095 3.115 3.150 3.160 3.210 3.238 3.262 3.287 + 3.317 3.365 3.385 3.399 3.429 3.443 3.449 3.494 + 3.515 3.521 3.530 3.591 3.637 3.687 3.711 3.751 + 3.753 3.777 3.819 3.821 3.849 3.885 3.933 3.948 + 3.965 3.985 3.996 4.024 4.030 4.076 4.089 4.124 + 4.165 4.202 4.211 4.226 4.248 4.301 4.312 4.353 + 4.407 4.438 4.480 4.692 4.709 4.730 4.781 4.804 + 4.826 4.848 4.897 4.937 4.996 5.037 5.130 5.161 + 5.201 5.266 5.272 5.311 5.317 5.371 5.391 5.455 + 5.493 5.543 5.675 5.763 5.774 5.799 5.824 5.902 + 5.978 6.076 6.157 6.719 11.907 12.869 13.473 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323945 0.000000 + 2 C -0.102247 0.000000 + 3 N -0.424142 0.000000 + 4 H 0.099226 0.000000 + 5 H 0.099658 0.000000 + 6 H 0.104129 0.000000 + 7 H 0.100581 0.000000 + 8 H 0.099729 0.000000 + 9 H 0.170919 0.000000 + 10 H 0.176093 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8077 Y -0.6804 Z 0.7342 + Tot 1.2862 + Quadrupole Moments (Debye-Ang) + XX -23.2821 XY 1.6914 YY -19.9432 + XZ -1.9009 YZ 0.5482 ZZ -20.0014 + Octopole Moments (Debye-Ang^2) + XXX 0.9533 XXY -1.6956 XYY -2.4458 + YYY -1.0932 XXZ 4.8276 XYZ -0.2857 + YYZ -0.0246 XZZ -2.2069 YZZ -0.7779 + ZZZ 3.2170 + Hexadecapole Moments (Debye-Ang^3) + XXXX -187.8782 XXXY 7.6296 XXYY -38.8603 + XYYY 3.2018 YYYY -62.7196 XXXZ -7.0335 + XXYZ -0.5324 XYYZ 1.0639 YYYZ -0.5216 + XXZZ -35.4641 XYZZ 0.6806 YYZZ -15.1818 + XZZZ -1.4233 YZZZ -0.8668 ZZZZ -38.5202 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000068 0.0010756 0.0014121 -0.0000052 0.0000314 -0.0000080 + 2 -0.0000185 -0.0012147 -0.0023862 0.0000283 0.0001055 -0.0000407 + 3 0.0000338 -0.0017297 0.0003787 0.0000632 -0.0000430 -0.0000535 + 7 8 9 10 + 1 -0.0011008 -0.0000524 0.0000282 -0.0013877 + 2 0.0015154 -0.0001012 0.0000571 0.0020549 + 3 0.0015308 0.0000935 -0.0001211 -0.0001528 + Max gradient component = 2.386E-03 + RMS gradient = 9.227E-04 + Gradient time: CPU 6.07 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2436200921 -0.2616104025 -0.0537752904 + 2 C -0.0349309499 0.5622429272 0.0047725441 + 3 N -1.2634447153 -0.2246926887 -0.1090601937 + 4 H 2.1301298172 0.3705092433 -0.0085038154 + 5 H 1.2865376038 -0.8261281871 -0.9862488501 + 6 H 1.2847609181 -0.9709973146 0.7731700031 + 7 H -0.0253311831 1.3250851945 -0.7778201041 + 8 H -0.0698625884 1.1106655900 0.9463725707 + 9 H -1.0953119010 -1.1001133334 -0.5864633266 + 10 H -1.6521702402 -0.4365634959 0.7979142030 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150497964 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -140.000 -140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.009549 0.040483 0.046460 0.073274 0.082299 0.083482 + 0.108403 0.138430 0.157953 0.160044 0.160135 0.161369 + 0.163332 0.229817 0.311600 0.344448 0.346691 0.347335 + 0.348236 0.348896 0.377120 0.459355 0.461493 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.000697 + + Maximum Tolerance Cnvgd? + Gradient 0.000042 0.000300 YES + Displacement 0.000388 0.001200 YES + Energy change -0.000001 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522122 + N ( 3) 2.507946 1.463377 + H ( 4) 1.089736 2.173575 3.446843 + H ( 5) 1.090885 2.157771 2.762896 1.760561 + H ( 6) 1.090303 2.163989 2.797973 1.767852 1.765374 + H ( 7) 2.156868 1.092919 2.093317 2.479733 2.528272 3.064948 + H ( 8) 2.146782 1.090229 2.078884 2.509898 3.053853 2.489643 + H ( 9) 2.541151 2.058494 1.011209 3.591691 2.430659 2.744088 + H ( 10) 3.023505 2.059648 1.009257 3.950629 3.459914 2.985263 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738045 + H ( 9) 2.657643 2.879006 + H ( 10) 2.869312 2.218030 1.633062 + + Final energy is -135.150497963876 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2436200921 -0.2616104025 -0.0537752904 + 2 C -0.0349309499 0.5622429272 0.0047725441 + 3 N -1.2634447153 -0.2246926887 -0.1090601937 + 4 H 2.1301298172 0.3705092433 -0.0085038154 + 5 H 1.2865376038 -0.8261281871 -0.9862488501 + 6 H 1.2847609181 -0.9709973146 0.7731700031 + 7 H -0.0253311831 1.3250851945 -0.7778201041 + 8 H -0.0698625884 1.1106655900 0.9463725707 + 9 H -1.0953119010 -1.1001133334 -0.5864633266 + 10 H -1.6521702402 -0.4365634959 0.7979142030 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090229 +H 1 1.092919 2 105.522042 +N 1 1.463377 2 108.107041 3 116.608816 0 +H 4 1.009257 1 111.489404 2 25.727010 0 +H 4 1.011209 1 111.265032 2 146.175394 0 +C 1 1.522122 2 109.414717 3 -118.371499 0 +H 7 1.089736 1 111.578133 2 61.100108 0 +H 7 1.090303 1 110.773752 2 -59.733939 0 +H 7 1.090885 1 110.243862 2 -179.301010 0 +$end + +PES scan, value: -140.0000 energy: -135.1504979639 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522122 + N ( 3) 2.507946 1.463377 + H ( 4) 1.089736 2.173575 3.446843 + H ( 5) 1.090885 2.157771 2.762896 1.760561 + H ( 6) 1.090303 2.163989 2.797973 1.767852 1.765374 + H ( 7) 2.156868 1.092919 2.093317 2.479733 2.528272 3.064948 + H ( 8) 2.146782 1.090229 2.078884 2.509898 3.053853 2.489643 + H ( 9) 2.541151 2.058494 1.011209 3.591691 2.430659 2.744088 + H ( 10) 3.023505 2.059648 1.009257 3.950629 3.459914 2.985263 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738045 + H ( 9) 2.657643 2.879006 + H ( 10) 2.869312 2.218030 1.633062 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000030 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0863041106 3.49E-02 + 2 -134.9349263639 1.34E-02 + 3 -135.0988781626 3.97E-03 + 4 -135.1205397790 2.88E-03 + 5 -135.1501973620 2.81E-04 + 6 -135.1504823894 5.96E-05 + 7 -135.1504975273 9.36E-06 + 8 -135.1504979242 2.92E-06 + 9 -135.1504979572 8.70E-07 + 10 -135.1504979607 1.90E-07 + 11 -135.1504979609 3.79E-08 + 12 -135.1504979609 6.53E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.90 s wall 24.27 s + SCF energy in the final basis set = -135.1504979609 + Total energy in the final basis set = -135.1504979609 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.824 -0.694 -0.567 -0.508 + -0.496 -0.456 -0.423 -0.401 -0.299 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.150 0.162 0.168 0.225 + 0.256 0.292 0.307 0.356 0.362 0.372 0.440 0.461 + 0.472 0.478 0.503 0.507 0.526 0.534 0.557 0.590 + 0.592 0.614 0.629 0.654 0.739 0.799 0.825 0.860 + 0.888 0.981 0.985 1.010 1.030 1.050 1.093 1.119 + 1.132 1.138 1.165 1.181 1.213 1.218 1.265 1.271 + 1.317 1.324 1.360 1.377 1.401 1.440 1.467 1.520 + 1.532 1.561 1.608 1.635 1.689 1.748 1.852 1.861 + 2.233 2.292 2.315 2.368 2.417 2.435 2.506 2.532 + 2.570 2.645 2.649 2.687 2.790 2.797 2.826 2.847 + 2.874 2.917 2.941 2.989 3.003 3.072 3.077 3.091 + 3.095 3.115 3.150 3.160 3.210 3.238 3.262 3.287 + 3.317 3.365 3.385 3.399 3.429 3.443 3.449 3.494 + 3.515 3.521 3.530 3.591 3.637 3.687 3.711 3.751 + 3.753 3.777 3.819 3.821 3.849 3.885 3.933 3.948 + 3.965 3.985 3.996 4.024 4.030 4.076 4.089 4.124 + 4.165 4.202 4.211 4.226 4.248 4.301 4.312 4.353 + 4.407 4.438 4.480 4.692 4.709 4.730 4.781 4.804 + 4.826 4.848 4.897 4.937 4.996 5.037 5.130 5.161 + 5.201 5.266 5.272 5.311 5.317 5.371 5.391 5.455 + 5.493 5.543 5.675 5.763 5.774 5.799 5.824 5.902 + 5.978 6.076 6.157 6.719 11.907 12.869 13.473 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.824 -0.694 -0.567 -0.508 + -0.496 -0.456 -0.423 -0.401 -0.299 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.150 0.162 0.168 0.225 + 0.256 0.292 0.307 0.356 0.362 0.372 0.440 0.461 + 0.472 0.478 0.503 0.507 0.526 0.534 0.557 0.590 + 0.592 0.614 0.629 0.654 0.739 0.799 0.825 0.860 + 0.888 0.981 0.985 1.010 1.030 1.050 1.093 1.119 + 1.132 1.138 1.165 1.181 1.213 1.218 1.265 1.271 + 1.317 1.324 1.360 1.377 1.401 1.440 1.467 1.520 + 1.532 1.561 1.608 1.635 1.689 1.748 1.852 1.861 + 2.233 2.292 2.315 2.368 2.417 2.435 2.506 2.532 + 2.570 2.645 2.649 2.687 2.790 2.797 2.826 2.847 + 2.874 2.917 2.941 2.989 3.003 3.072 3.077 3.091 + 3.095 3.115 3.150 3.160 3.210 3.238 3.262 3.287 + 3.317 3.365 3.385 3.399 3.429 3.443 3.449 3.494 + 3.515 3.521 3.530 3.591 3.637 3.687 3.711 3.751 + 3.753 3.777 3.819 3.821 3.849 3.885 3.933 3.948 + 3.965 3.985 3.996 4.024 4.030 4.076 4.089 4.124 + 4.165 4.202 4.211 4.226 4.248 4.301 4.312 4.353 + 4.407 4.438 4.480 4.692 4.709 4.730 4.781 4.804 + 4.826 4.848 4.897 4.937 4.996 5.037 5.130 5.161 + 5.201 5.266 5.272 5.311 5.317 5.371 5.391 5.455 + 5.493 5.543 5.675 5.763 5.774 5.799 5.824 5.902 + 5.978 6.076 6.157 6.719 11.907 12.869 13.473 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323945 0.000000 + 2 C -0.102247 0.000000 + 3 N -0.424142 0.000000 + 4 H 0.099226 0.000000 + 5 H 0.099658 0.000000 + 6 H 0.104129 0.000000 + 7 H 0.100581 0.000000 + 8 H 0.099729 0.000000 + 9 H 0.170919 0.000000 + 10 H 0.176093 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8077 Y -0.6804 Z 0.7342 + Tot 1.2862 + Quadrupole Moments (Debye-Ang) + XX -23.2821 XY 1.6914 YY -19.9432 + XZ -1.9009 YZ 0.5482 ZZ -20.0014 + Octopole Moments (Debye-Ang^2) + XXX 0.9533 XXY -1.6956 XYY -2.4458 + YYY -1.0932 XXZ 4.8276 XYZ -0.2857 + YYZ -0.0246 XZZ -2.2069 YZZ -0.7779 + ZZZ 3.2170 + Hexadecapole Moments (Debye-Ang^3) + XXXX -187.8782 XXXY 7.6296 XXYY -38.8603 + XYYY 3.2018 YYYY -62.7196 XXXZ -7.0335 + XXYZ -0.5324 XYYZ 1.0639 YYYZ -0.5216 + XXZZ -35.4641 XYZZ 0.6806 YYZZ -15.1818 + XZZZ -1.4233 YZZZ -0.8668 ZZZZ -38.5202 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000068 0.0010756 0.0014121 -0.0000052 0.0000314 -0.0000080 + 2 -0.0000185 -0.0012147 -0.0023862 0.0000283 0.0001055 -0.0000407 + 3 0.0000338 -0.0017297 0.0003787 0.0000632 -0.0000430 -0.0000535 + 7 8 9 10 + 1 -0.0011008 -0.0000524 0.0000282 -0.0013877 + 2 0.0015154 -0.0001012 0.0000571 0.0020549 + 3 0.0015308 0.0000935 -0.0001211 -0.0001528 + Max gradient component = 2.386E-03 + RMS gradient = 9.227E-04 + Gradient time: CPU 6.04 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2436200921 -0.2616104025 -0.0537752904 + 2 C -0.0349309499 0.5622429272 0.0047725441 + 3 N -1.2634447153 -0.2246926887 -0.1090601937 + 4 H 2.1301298172 0.3705092433 -0.0085038154 + 5 H 1.2865376038 -0.8261281871 -0.9862488501 + 6 H 1.2847609181 -0.9709973146 0.7731700031 + 7 H -0.0253311831 1.3250851945 -0.7778201041 + 8 H -0.0698625884 1.1106655900 0.9463725707 + 9 H -1.0953119010 -1.1001133334 -0.5864633266 + 10 H -1.6521702402 -0.4365634959 0.7979142030 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150497961 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -140.000 -130.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.055834 0.070005 0.079088 0.082574 + 0.083647 0.104986 0.136755 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219248 0.301631 0.344775 0.347106 + 0.347776 0.347862 0.348432 0.365448 0.457707 0.460972 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01646804 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01361429 + Step Taken. Stepsize is 0.171928 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171927 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.240470 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2699689747 -0.2665626580 -0.0571873404 + 2 C -0.0192032969 0.5409348892 -0.0042976273 + 3 N -1.2558882202 -0.2348893329 -0.1040664211 + 4 H 2.1481393435 0.3765741513 -0.0050855844 + 5 H 1.3255730845 -0.8282751228 -0.9906864137 + 6 H 1.3151745073 -0.9773932504 0.7683200339 + 7 H -0.0753259993 1.3393595918 -0.7485287092 + 8 H -0.0740955434 1.0930367268 0.9342075573 + 9 H -1.1263112264 -1.1169906220 -0.5812418783 + 10 H -1.7040347707 -0.3773968402 0.7889241237 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8278468088 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522109 + N ( 3) 2.526491 1.463300 + H ( 4) 1.089735 2.173566 3.459926 + H ( 5) 1.090886 2.157805 2.793232 1.760593 + H ( 6) 1.090315 2.163983 2.814735 1.767828 1.765346 + H ( 7) 2.206073 1.092937 2.070584 2.534455 2.592257 3.098655 + H ( 8) 2.153575 1.090239 2.058649 2.516728 3.058714 2.498854 + H ( 9) 2.596155 2.075396 1.011232 3.644821 2.502546 2.793145 + H ( 10) 3.094008 2.076341 1.009245 4.004768 3.542433 3.078319 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.700670 + H ( 9) 2.676978 2.878883 + H ( 10) 2.822004 2.199996 1.660758 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000031 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2585 shell pairs + There are 17739 function pairs ( 22212 Cartesian) + Smallest overlap matrix eigenvalue = 7.78E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0799425616 3.48E-02 + 2 -134.9338640179 1.34E-02 + 3 -135.0972271867 3.97E-03 + 4 -135.1186095198 2.88E-03 + 5 -135.1482910250 2.77E-04 + 6 -135.1485668701 5.92E-05 + 7 -135.1485818067 9.51E-06 + 8 -135.1485822061 3.01E-06 + 9 -135.1485822413 8.53E-07 + 10 -135.1485822447 1.89E-07 + 11 -135.1485822448 3.73E-08 + 12 -135.1485822449 6.63E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 24.95 s + SCF energy in the final basis set = -135.1485822449 + Total energy in the final basis set = -135.1485822449 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.978 -0.823 -0.695 -0.566 -0.507 + -0.496 -0.456 -0.424 -0.398 -0.294 + -- Virtual -- + 0.067 0.104 0.108 0.126 0.151 0.162 0.168 0.227 + 0.256 0.293 0.304 0.354 0.362 0.376 0.450 0.463 + 0.475 0.478 0.502 0.505 0.526 0.534 0.559 0.589 + 0.591 0.615 0.623 0.655 0.741 0.803 0.817 0.858 + 0.896 0.984 0.989 1.016 1.030 1.054 1.086 1.113 + 1.127 1.131 1.160 1.182 1.211 1.218 1.266 1.277 + 1.312 1.328 1.362 1.385 1.408 1.435 1.462 1.517 + 1.542 1.566 1.607 1.634 1.694 1.739 1.833 1.860 + 2.231 2.288 2.320 2.357 2.407 2.429 2.526 2.535 + 2.562 2.648 2.660 2.687 2.784 2.803 2.822 2.845 + 2.872 2.916 2.941 2.985 3.003 3.063 3.074 3.086 + 3.096 3.116 3.150 3.164 3.212 3.244 3.260 3.291 + 3.318 3.369 3.384 3.390 3.430 3.437 3.455 3.501 + 3.509 3.526 3.537 3.578 3.656 3.681 3.700 3.741 + 3.759 3.773 3.799 3.815 3.847 3.894 3.938 3.961 + 3.973 3.991 4.004 4.016 4.042 4.062 4.093 4.118 + 4.174 4.185 4.205 4.224 4.268 4.305 4.320 4.347 + 4.401 4.433 4.473 4.691 4.697 4.721 4.765 4.779 + 4.828 4.841 4.917 4.929 5.025 5.036 5.125 5.153 + 5.175 5.253 5.267 5.304 5.314 5.369 5.386 5.445 + 5.500 5.536 5.688 5.771 5.781 5.795 5.837 5.912 + 5.977 6.100 6.171 6.693 11.886 12.858 13.465 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.978 -0.823 -0.695 -0.566 -0.507 + -0.496 -0.456 -0.424 -0.398 -0.294 + -- Virtual -- + 0.067 0.104 0.108 0.126 0.151 0.162 0.168 0.227 + 0.256 0.293 0.304 0.354 0.362 0.376 0.450 0.463 + 0.475 0.478 0.502 0.505 0.526 0.534 0.559 0.589 + 0.591 0.615 0.623 0.655 0.741 0.803 0.817 0.858 + 0.896 0.984 0.989 1.016 1.030 1.054 1.086 1.113 + 1.127 1.131 1.160 1.182 1.211 1.218 1.266 1.277 + 1.312 1.328 1.362 1.385 1.408 1.435 1.462 1.517 + 1.542 1.566 1.607 1.634 1.694 1.739 1.833 1.860 + 2.231 2.288 2.320 2.357 2.407 2.429 2.526 2.535 + 2.562 2.648 2.660 2.687 2.784 2.803 2.822 2.845 + 2.872 2.916 2.941 2.985 3.003 3.063 3.074 3.086 + 3.096 3.116 3.150 3.164 3.212 3.244 3.260 3.291 + 3.318 3.369 3.384 3.390 3.430 3.437 3.455 3.501 + 3.509 3.526 3.537 3.578 3.656 3.681 3.700 3.741 + 3.759 3.773 3.799 3.815 3.847 3.894 3.938 3.961 + 3.973 3.991 4.004 4.016 4.042 4.062 4.093 4.118 + 4.174 4.185 4.205 4.224 4.268 4.305 4.320 4.347 + 4.401 4.433 4.473 4.691 4.697 4.721 4.765 4.779 + 4.828 4.841 4.917 4.929 5.025 5.036 5.125 5.153 + 5.175 5.253 5.267 5.304 5.314 5.369 5.386 5.445 + 5.500 5.536 5.688 5.771 5.781 5.795 5.837 5.912 + 5.977 6.100 6.171 6.693 11.886 12.858 13.465 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321960 0.000000 + 2 C -0.100857 0.000000 + 3 N -0.439620 0.000000 + 4 H 0.100348 0.000000 + 5 H 0.100418 0.000000 + 6 H 0.105728 0.000000 + 7 H 0.102281 0.000000 + 8 H 0.095896 0.000000 + 9 H 0.176417 0.000000 + 10 H 0.181349 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6846 Y -0.6340 Z 0.7297 + Tot 1.1845 + Quadrupole Moments (Debye-Ang) + XX -22.7373 XY 1.5262 YY -19.9275 + XZ -1.8840 YZ 0.6652 ZZ -20.1455 + Octopole Moments (Debye-Ang^2) + XXX -0.7744 XXY -1.4980 XYY -2.7274 + YYY -0.5296 XXZ 5.0301 XYZ -0.4304 + YYZ -0.1185 XZZ -2.4595 YZZ -0.6875 + ZZZ 3.3023 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.2553 XXXY 7.8413 XXYY -39.2198 + XYYY 3.2017 YYYY -61.8608 XXXZ -7.2108 + XXYZ -0.3130 XYYZ 1.4398 YYYZ -0.4884 + XXZZ -35.7646 XYZZ 0.5354 YYZZ -15.2081 + XZZZ -1.2298 YZZZ -0.7865 ZZZZ -38.4479 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0023930 0.0104975 0.0009021 0.0003331 -0.0001659 0.0006765 + 2 -0.0014254 -0.0075778 -0.0009453 -0.0001326 0.0002816 -0.0005486 + 3 0.0032558 -0.0075250 0.0031065 0.0001531 -0.0000961 -0.0000001 + 7 8 9 10 + 1 -0.0085393 -0.0029845 0.0004887 -0.0036011 + 2 0.0044186 0.0016444 -0.0002618 0.0045470 + 3 0.0058466 -0.0028032 -0.0029712 0.0010337 + Max gradient component = 1.050E-02 + RMS gradient = 3.851E-03 + Gradient time: CPU 6.05 s wall 6.27 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2699689747 -0.2665626580 -0.0571873404 + 2 C -0.0192032969 0.5409348892 -0.0042976273 + 3 N -1.2558882202 -0.2348893329 -0.1040664211 + 4 H 2.1481393435 0.3765741513 -0.0050855844 + 5 H 1.3255730845 -0.8282751228 -0.9906864137 + 6 H 1.3151745073 -0.9773932504 0.7683200339 + 7 H -0.0753259993 1.3393595918 -0.7485287092 + 8 H -0.0740955434 1.0930367268 0.9342075573 + 9 H -1.1263112264 -1.1169906220 -0.5812418783 + 10 H -1.7040347707 -0.3773968402 0.7889241237 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148582245 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -130.149 -130.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.964410 0.045003 0.058713 0.070177 0.080533 0.082635 + 0.083651 0.124913 0.144780 0.160000 0.163346 0.231528 + 0.309266 0.344810 0.347106 0.347781 0.348419 0.349338 + 0.365451 0.458508 0.463593 1.042053 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003022 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079566 + Step Taken. Stepsize is 0.073698 + + Maximum Tolerance Cnvgd? + Gradient 0.005773 0.000300 NO + Displacement 0.033542 0.001200 NO + Energy change 0.001916 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.088456 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2604421830 -0.2629213780 -0.0611120520 + 2 C -0.0226258339 0.5458943330 -0.0022000014 + 3 N -1.2503084525 -0.2437378961 -0.1048317132 + 4 H 2.1395084625 0.3784328503 -0.0059968630 + 5 H 1.3157212362 -0.8223629582 -0.9960204757 + 6 H 1.3002470382 -0.9751919029 0.7629467739 + 7 H -0.0510134226 1.3427271782 -0.7501564833 + 8 H -0.0674175686 1.0929119269 0.9415208137 + 9 H -1.1113098387 -1.1312949084 -0.5663260148 + 10 H -1.7092469504 -0.3760597121 0.7825337564 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9647819601 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517866 + N ( 3) 2.511205 1.463303 + H ( 4) 1.089555 2.168613 3.447858 + H ( 5) 1.090910 2.156613 2.777325 1.760876 + H ( 6) 1.089948 2.156188 2.791666 1.768597 1.765662 + H ( 7) 2.184675 1.093246 2.090843 2.506396 2.572164 3.080282 + H ( 8) 2.146338 1.091716 2.068989 2.505752 3.055391 2.485850 + H ( 9) 2.575756 2.077603 1.009978 3.627818 2.484060 2.758068 + H ( 10) 3.089270 2.076174 1.007746 4.000495 3.537354 3.068615 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.710102 + H ( 9) 2.697927 2.882778 + H ( 10) 2.837800 2.208791 1.657508 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000031 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2585 shell pairs + There are 17739 function pairs ( 22212 Cartesian) + Smallest overlap matrix eigenvalue = 7.63E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0866233125 3.49E-02 + 2 -134.9348834776 1.34E-02 + 3 -135.0977459910 3.97E-03 + 4 -135.1190853305 2.88E-03 + 5 -135.1488423766 2.74E-04 + 6 -135.1491111417 5.97E-05 + 7 -135.1491262484 9.50E-06 + 8 -135.1491266492 2.91E-06 + 9 -135.1491266821 8.50E-07 + 10 -135.1491266854 1.91E-07 + 11 -135.1491266856 3.68E-08 + 12 -135.1491266856 6.38E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.18 s wall 26.55 s + SCF energy in the final basis set = -135.1491266856 + Total energy in the final basis set = -135.1491266856 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.525 -0.979 -0.824 -0.694 -0.567 -0.509 + -0.497 -0.454 -0.424 -0.399 -0.294 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.151 0.162 0.168 0.228 + 0.256 0.293 0.306 0.355 0.363 0.375 0.450 0.463 + 0.475 0.477 0.503 0.505 0.526 0.535 0.559 0.589 + 0.592 0.615 0.624 0.655 0.739 0.805 0.821 0.861 + 0.895 0.984 0.990 1.015 1.030 1.054 1.087 1.119 + 1.128 1.134 1.159 1.181 1.211 1.220 1.262 1.277 + 1.313 1.326 1.361 1.382 1.410 1.434 1.465 1.520 + 1.540 1.565 1.607 1.633 1.695 1.743 1.841 1.858 + 2.230 2.293 2.322 2.363 2.413 2.433 2.525 2.539 + 2.561 2.647 2.654 2.691 2.786 2.802 2.822 2.848 + 2.872 2.917 2.942 2.988 3.004 3.065 3.079 3.089 + 3.096 3.116 3.141 3.163 3.212 3.243 3.263 3.288 + 3.318 3.365 3.384 3.395 3.429 3.440 3.456 3.502 + 3.512 3.525 3.539 3.581 3.654 3.683 3.709 3.746 + 3.764 3.774 3.809 3.818 3.847 3.894 3.935 3.959 + 3.973 3.987 4.005 4.018 4.042 4.065 4.094 4.116 + 4.179 4.192 4.210 4.226 4.264 4.305 4.320 4.351 + 4.408 4.441 4.474 4.684 4.699 4.731 4.771 4.781 + 4.828 4.844 4.913 4.920 5.013 5.027 5.131 5.154 + 5.182 5.261 5.272 5.311 5.315 5.378 5.394 5.454 + 5.504 5.532 5.690 5.768 5.788 5.799 5.836 5.912 + 5.976 6.107 6.165 6.698 11.885 12.890 13.505 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.525 -0.979 -0.824 -0.694 -0.567 -0.509 + -0.497 -0.454 -0.424 -0.399 -0.294 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.151 0.162 0.168 0.228 + 0.256 0.293 0.306 0.355 0.363 0.375 0.450 0.463 + 0.475 0.477 0.503 0.505 0.526 0.535 0.559 0.589 + 0.592 0.615 0.624 0.655 0.739 0.805 0.821 0.861 + 0.895 0.984 0.990 1.015 1.030 1.054 1.087 1.119 + 1.128 1.134 1.159 1.181 1.211 1.220 1.262 1.277 + 1.313 1.326 1.361 1.382 1.410 1.434 1.465 1.520 + 1.540 1.565 1.607 1.633 1.695 1.743 1.841 1.858 + 2.230 2.293 2.322 2.363 2.413 2.433 2.525 2.539 + 2.561 2.647 2.654 2.691 2.786 2.802 2.822 2.848 + 2.872 2.917 2.942 2.988 3.004 3.065 3.079 3.089 + 3.096 3.116 3.141 3.163 3.212 3.243 3.263 3.288 + 3.318 3.365 3.384 3.395 3.429 3.440 3.456 3.502 + 3.512 3.525 3.539 3.581 3.654 3.683 3.709 3.746 + 3.764 3.774 3.809 3.818 3.847 3.894 3.935 3.959 + 3.973 3.987 4.005 4.018 4.042 4.065 4.094 4.116 + 4.179 4.192 4.210 4.226 4.264 4.305 4.320 4.351 + 4.408 4.441 4.474 4.684 4.699 4.731 4.771 4.781 + 4.828 4.844 4.913 4.920 5.013 5.027 5.131 5.154 + 5.182 5.261 5.272 5.311 5.315 5.378 5.394 5.454 + 5.504 5.532 5.690 5.768 5.788 5.799 5.836 5.912 + 5.976 6.107 6.165 6.698 11.885 12.890 13.505 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322605 0.000000 + 2 C -0.096834 0.000000 + 3 N -0.439568 0.000000 + 4 H 0.099522 0.000000 + 5 H 0.100574 0.000000 + 6 H 0.105203 0.000000 + 7 H 0.099469 0.000000 + 8 H 0.095731 0.000000 + 9 H 0.177015 0.000000 + 10 H 0.181492 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6743 Y -0.6194 Z 0.7478 + Tot 1.1822 + Quadrupole Moments (Debye-Ang) + XX -22.7356 XY 1.5380 YY -19.8955 + XZ -1.9492 YZ 0.6596 ZZ -20.1792 + Octopole Moments (Debye-Ang^2) + XXX -0.9222 XXY -1.4000 XYY -2.6956 + YYY -0.6243 XXZ 5.1124 XYZ -0.4009 + YYZ -0.1131 XZZ -2.3416 YZZ -0.6254 + ZZZ 3.3630 + Hexadecapole Moments (Debye-Ang^3) + XXXX -186.2985 XXXY 7.2745 XXYY -38.9888 + XYYY 2.9798 YYYY -62.1250 XXXZ -7.2323 + XXYZ -0.3705 XYYZ 1.4300 YYYZ -0.5182 + XXZZ -35.5718 XYZZ 0.4028 YYZZ -15.2881 + XZZZ -1.1263 YZZZ -0.8483 ZZZZ -38.4833 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000033 0.0084297 0.0012327 -0.0000733 0.0000090 0.0000038 + 2 -0.0002026 -0.0058694 -0.0042868 0.0000452 0.0001827 -0.0000749 + 3 0.0020026 -0.0072395 0.0041464 0.0001577 -0.0000539 -0.0000408 + 7 8 9 10 + 1 -0.0046572 -0.0016629 -0.0003325 -0.0029462 + 2 0.0041812 0.0018575 0.0001714 0.0039956 + 3 0.0050131 -0.0013986 -0.0024180 -0.0001692 + Max gradient component = 8.430E-03 + RMS gradient = 3.174E-03 + Gradient time: CPU 6.05 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2604421830 -0.2629213780 -0.0611120520 + 2 C -0.0226258339 0.5458943330 -0.0022000014 + 3 N -1.2503084525 -0.2437378961 -0.1048317132 + 4 H 2.1395084625 0.3784328503 -0.0059968630 + 5 H 1.3157212362 -0.8223629582 -0.9960204757 + 6 H 1.3002470382 -0.9751919029 0.7629467739 + 7 H -0.0510134226 1.3427271782 -0.7501564833 + 8 H -0.0674175686 1.0929119269 0.9415208137 + 9 H -1.1113098387 -1.1312949084 -0.5663260148 + 10 H -1.7092469504 -0.3760597121 0.7825337564 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149126686 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -130.000 -130.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.952385 0.036318 0.045015 0.069225 0.076479 0.082681 + 0.083649 0.107260 0.137753 0.159949 0.160000 0.165837 + 0.227307 0.322526 0.344709 0.347106 0.347778 0.348366 + 0.349534 0.384499 0.457233 0.462274 1.059743 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000009 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00064791 + Step Taken. Stepsize is 0.126805 + + Maximum Tolerance Cnvgd? + Gradient 0.002748 0.000300 NO + Displacement 0.055401 0.001200 NO + Energy change -0.000544 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.128944 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2504101244 -0.2592454669 -0.0657491422 + 2 C -0.0315195447 0.5520924869 0.0046530849 + 3 N -1.2452707594 -0.2486760195 -0.1106078918 + 4 H 2.1318672647 0.3789302618 -0.0088592865 + 5 H 1.3017817196 -0.8123712590 -1.0046552704 + 6 H 1.2913735502 -0.9779001084 0.7527398485 + 7 H -0.0266351661 1.3396170275 -0.7545875890 + 8 H -0.0649533962 1.0871080711 0.9562692487 + 9 H -1.0796126138 -1.1475503210 -0.5361736655 + 10 H -1.7234443256 -0.3636071398 0.7673284038 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1289892707 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518739 + N ( 3) 2.496106 1.458666 + H ( 4) 1.089712 2.170348 3.436467 + H ( 5) 1.090932 2.158276 2.757635 1.760639 + H ( 6) 1.089985 2.156515 2.776995 1.768460 1.765204 + H ( 7) 2.159098 1.093922 2.102964 2.477532 2.541314 3.062690 + H ( 8) 2.141815 1.092215 2.077425 2.501801 3.053066 2.478973 + H ( 9) 2.537595 2.068763 1.008228 3.594691 2.450073 2.704007 + H ( 10) 3.090100 2.069490 1.006296 4.002156 3.534587 3.076800 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.729815 + H ( 9) 2.709699 2.872389 + H ( 10) 2.845411 2.211530 1.651728 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000031 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17777 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.34E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0953288723 3.50E-02 + 2 -134.9357372038 1.34E-02 + 3 -135.0982176658 3.96E-03 + 4 -135.1195222408 2.88E-03 + 5 -135.1492489359 2.70E-04 + 6 -135.1495090518 5.98E-05 + 7 -135.1495241757 9.49E-06 + 8 -135.1495245777 2.76E-06 + 9 -135.1495246074 8.40E-07 + 10 -135.1495246106 1.96E-07 + 11 -135.1495246108 3.59E-08 + 12 -135.1495246108 5.92E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.28 s wall 26.04 s + SCF energy in the final basis set = -135.1495246108 + Total energy in the final basis set = -135.1495246108 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.524 -0.981 -0.824 -0.693 -0.568 -0.511 + -0.499 -0.452 -0.423 -0.401 -0.294 + -- Virtual -- + 0.067 0.104 0.108 0.128 0.151 0.162 0.167 0.229 + 0.255 0.292 0.308 0.356 0.364 0.376 0.450 0.463 + 0.474 0.477 0.503 0.505 0.526 0.535 0.559 0.586 + 0.593 0.616 0.623 0.656 0.736 0.805 0.826 0.864 + 0.895 0.986 0.992 1.014 1.029 1.055 1.089 1.123 + 1.127 1.137 1.156 1.178 1.210 1.223 1.257 1.278 + 1.311 1.324 1.360 1.380 1.410 1.434 1.470 1.522 + 1.540 1.563 1.608 1.632 1.696 1.748 1.848 1.856 + 2.229 2.296 2.325 2.368 2.417 2.437 2.516 2.545 + 2.563 2.643 2.649 2.696 2.789 2.800 2.824 2.852 + 2.875 2.919 2.943 2.990 3.005 3.069 3.081 3.093 + 3.097 3.117 3.134 3.161 3.211 3.241 3.265 3.288 + 3.319 3.361 3.382 3.402 3.427 3.447 3.459 3.498 + 3.517 3.525 3.540 3.583 3.654 3.685 3.718 3.749 + 3.762 3.775 3.815 3.826 3.849 3.892 3.931 3.954 + 3.975 3.982 4.004 4.022 4.039 4.068 4.094 4.113 + 4.182 4.206 4.215 4.229 4.259 4.302 4.320 4.358 + 4.413 4.448 4.476 4.677 4.705 4.741 4.780 4.789 + 4.825 4.846 4.893 4.930 4.997 5.024 5.144 5.157 + 5.192 5.268 5.278 5.314 5.319 5.380 5.400 5.462 + 5.499 5.535 5.691 5.768 5.798 5.804 5.834 5.915 + 5.976 6.113 6.168 6.706 11.884 12.957 13.519 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.524 -0.981 -0.824 -0.693 -0.568 -0.511 + -0.499 -0.452 -0.423 -0.401 -0.294 + -- Virtual -- + 0.067 0.104 0.108 0.128 0.151 0.162 0.167 0.229 + 0.255 0.292 0.308 0.356 0.364 0.376 0.450 0.463 + 0.474 0.477 0.503 0.505 0.526 0.535 0.559 0.586 + 0.593 0.616 0.623 0.656 0.736 0.805 0.826 0.864 + 0.895 0.986 0.992 1.014 1.029 1.055 1.089 1.123 + 1.127 1.137 1.156 1.178 1.210 1.223 1.257 1.278 + 1.311 1.324 1.360 1.380 1.410 1.434 1.470 1.522 + 1.540 1.563 1.608 1.632 1.696 1.748 1.848 1.856 + 2.229 2.296 2.325 2.368 2.417 2.437 2.516 2.545 + 2.563 2.643 2.649 2.696 2.789 2.800 2.824 2.852 + 2.875 2.919 2.943 2.990 3.005 3.069 3.081 3.093 + 3.097 3.117 3.134 3.161 3.211 3.241 3.265 3.288 + 3.319 3.361 3.382 3.402 3.427 3.447 3.459 3.498 + 3.517 3.525 3.540 3.583 3.654 3.685 3.718 3.749 + 3.762 3.775 3.815 3.826 3.849 3.892 3.931 3.954 + 3.975 3.982 4.004 4.022 4.039 4.068 4.094 4.113 + 4.182 4.206 4.215 4.229 4.259 4.302 4.320 4.358 + 4.413 4.448 4.476 4.677 4.705 4.741 4.780 4.789 + 4.825 4.846 4.893 4.930 4.997 5.024 5.144 5.157 + 5.192 5.268 5.278 5.314 5.319 5.380 5.400 5.462 + 5.499 5.535 5.691 5.768 5.798 5.804 5.834 5.915 + 5.976 6.113 6.168 6.706 11.884 12.957 13.519 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325884 0.000000 + 2 C -0.092833 0.000000 + 3 N -0.435364 0.000000 + 4 H 0.099448 0.000000 + 5 H 0.101151 0.000000 + 6 H 0.104784 0.000000 + 7 H 0.095654 0.000000 + 8 H 0.095702 0.000000 + 9 H 0.176719 0.000000 + 10 H 0.180624 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6638 Y -0.6093 Z 0.7943 + Tot 1.2012 + Quadrupole Moments (Debye-Ang) + XX -22.7063 XY 1.4964 YY -19.8917 + XZ -2.0734 YZ 0.6366 ZZ -20.2610 + Octopole Moments (Debye-Ang^2) + XXX -1.0461 XXY -1.2201 XYY -2.6095 + YYY -0.8951 XXZ 5.3105 XYZ -0.3545 + YYZ -0.0633 XZZ -2.1104 YZZ -0.5138 + ZZZ 3.4657 + Hexadecapole Moments (Debye-Ang^3) + XXXX -183.9931 XXXY 6.7288 XXYY -38.8253 + XYYY 2.9375 YYYY -62.3698 XXXZ -7.4617 + XXYZ -0.4946 XYYZ 1.3693 YYYZ -0.6359 + XXZZ -35.5210 XYZZ 0.2643 YYZZ -15.3980 + XZZZ -1.0983 YZZZ -0.9751 ZZZZ -38.5766 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010441 0.0013083 0.0032204 0.0000114 0.0002595 -0.0002882 + 2 0.0005505 -0.0039261 -0.0052507 0.0000628 0.0000321 0.0001788 + 3 0.0002361 -0.0051821 0.0046366 0.0001797 0.0000627 -0.0000872 + 7 8 9 10 + 1 -0.0008232 -0.0004232 -0.0004415 -0.0017792 + 2 0.0026977 0.0008976 0.0013272 0.0034301 + 3 0.0027835 0.0002622 -0.0014890 -0.0014025 + Max gradient component = 5.251E-03 + RMS gradient = 2.183E-03 + Gradient time: CPU 6.08 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2504101244 -0.2592454669 -0.0657491422 + 2 C -0.0315195447 0.5520924869 0.0046530849 + 3 N -1.2452707594 -0.2486760195 -0.1106078918 + 4 H 2.1318672647 0.3789302618 -0.0088592865 + 5 H 1.3017817196 -0.8123712590 -1.0046552704 + 6 H 1.2913735502 -0.9779001084 0.7527398485 + 7 H -0.0266351661 1.3396170275 -0.7545875890 + 8 H -0.0649533962 1.0871080711 0.9562692487 + 9 H -1.0796126138 -1.1475503210 -0.5361736655 + 10 H -1.7234443256 -0.3636071398 0.7673284038 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149524611 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -130.000 -130.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.937116 0.022485 0.045012 0.069568 0.078373 0.082724 + 0.083667 0.115491 0.142600 0.159967 0.160000 0.160900 + 0.167822 0.230543 0.329080 0.344761 0.347106 0.347781 + 0.348466 0.356475 0.385244 0.458891 0.468161 1.086399 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000077 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00014799 + Step Taken. Stepsize is 0.074454 + + Maximum Tolerance Cnvgd? + Gradient 0.001649 0.000300 NO + Displacement 0.045865 0.001200 NO + Energy change -0.000398 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.068106 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2482592794 -0.2584518247 -0.0666879110 + 2 C -0.0343294996 0.5555937323 0.0093708324 + 3 N -1.2454968211 -0.2484000856 -0.1173462326 + 4 H 2.1306602496 0.3783460336 -0.0105919534 + 5 H 1.2942165651 -0.8065728136 -1.0088886888 + 6 H 1.2928508287 -0.9819569232 0.7477417968 + 7 H -0.0207636738 1.3375034842 -0.7557005558 + 8 H -0.0637039489 1.0847552902 0.9633867384 + 9 H -1.0639880735 -1.1563332870 -0.5174635540 + 10 H -1.7337080529 -0.3560860734 0.7565372686 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1198369119 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521016 + N ( 3) 2.494291 1.459243 + H ( 4) 1.089628 2.172325 3.435498 + H ( 5) 1.091005 2.158097 2.748918 1.760758 + H ( 6) 1.090295 2.161171 2.780232 1.768451 1.765365 + H ( 7) 2.152262 1.094030 2.102988 2.470586 2.527912 3.060362 + H ( 8) 2.141613 1.091339 2.083728 2.502575 3.051383 2.481540 + H ( 9) 2.521087 2.066022 1.008654 3.580215 2.434124 2.680642 + H ( 10) 3.095054 2.068165 1.006786 4.007645 3.533836 3.090607 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738099 + H ( 9) 2.713724 2.866350 + H ( 10) 2.844167 2.215338 1.646815 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17777 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.22E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0929964103 3.49E-02 + 2 -134.9355366353 1.34E-02 + 3 -135.0983284319 3.96E-03 + 4 -135.1196343249 2.88E-03 + 5 -135.1493516289 2.71E-04 + 6 -135.1496158477 5.97E-05 + 7 -135.1496309364 9.53E-06 + 8 -135.1496313428 2.74E-06 + 9 -135.1496313718 8.40E-07 + 10 -135.1496313750 2.00E-07 + 11 -135.1496313752 3.55E-08 + 12 -135.1496313752 5.75E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.30 s wall 26.07 s + SCF energy in the final basis set = -135.1496313752 + Total energy in the final basis set = -135.1496313752 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.524 -0.981 -0.824 -0.693 -0.567 -0.510 + -0.500 -0.451 -0.423 -0.402 -0.295 + -- Virtual -- + 0.068 0.103 0.108 0.129 0.150 0.162 0.167 0.229 + 0.255 0.292 0.308 0.356 0.363 0.376 0.450 0.463 + 0.474 0.477 0.502 0.505 0.525 0.535 0.559 0.584 + 0.594 0.615 0.623 0.656 0.734 0.805 0.827 0.865 + 0.896 0.984 0.993 1.015 1.029 1.054 1.090 1.123 + 1.127 1.138 1.155 1.176 1.209 1.225 1.256 1.279 + 1.308 1.324 1.361 1.380 1.409 1.434 1.470 1.522 + 1.541 1.562 1.609 1.632 1.696 1.751 1.850 1.855 + 2.227 2.295 2.325 2.367 2.417 2.438 2.511 2.547 + 2.566 2.640 2.647 2.697 2.790 2.798 2.825 2.851 + 2.876 2.919 2.942 2.990 3.006 3.072 3.081 3.093 + 3.097 3.117 3.132 3.160 3.210 3.240 3.266 3.289 + 3.319 3.358 3.381 3.404 3.427 3.446 3.460 3.493 + 3.518 3.525 3.537 3.583 3.651 3.684 3.720 3.749 + 3.760 3.774 3.813 3.831 3.851 3.890 3.929 3.949 + 3.977 3.979 4.003 4.023 4.037 4.067 4.092 4.113 + 4.181 4.211 4.216 4.230 4.253 4.300 4.318 4.358 + 4.413 4.450 4.478 4.674 4.709 4.743 4.782 4.793 + 4.823 4.845 4.886 4.935 4.990 5.026 5.149 5.160 + 5.195 5.270 5.278 5.314 5.320 5.377 5.399 5.463 + 5.495 5.538 5.684 5.765 5.797 5.804 5.833 5.911 + 5.972 6.106 6.165 6.711 11.872 12.959 13.503 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.524 -0.981 -0.824 -0.693 -0.567 -0.510 + -0.500 -0.451 -0.423 -0.402 -0.295 + -- Virtual -- + 0.068 0.103 0.108 0.129 0.150 0.162 0.167 0.229 + 0.255 0.292 0.308 0.356 0.363 0.376 0.450 0.463 + 0.474 0.477 0.502 0.505 0.525 0.535 0.559 0.584 + 0.594 0.615 0.623 0.656 0.734 0.805 0.827 0.865 + 0.896 0.984 0.993 1.015 1.029 1.054 1.090 1.123 + 1.127 1.138 1.155 1.176 1.209 1.225 1.256 1.279 + 1.308 1.324 1.361 1.380 1.409 1.434 1.470 1.522 + 1.541 1.562 1.609 1.632 1.696 1.751 1.850 1.855 + 2.227 2.295 2.325 2.367 2.417 2.438 2.511 2.547 + 2.566 2.640 2.647 2.697 2.790 2.798 2.825 2.851 + 2.876 2.919 2.942 2.990 3.006 3.072 3.081 3.093 + 3.097 3.117 3.132 3.160 3.210 3.240 3.266 3.289 + 3.319 3.358 3.381 3.404 3.427 3.446 3.460 3.493 + 3.518 3.525 3.537 3.583 3.651 3.684 3.720 3.749 + 3.760 3.774 3.813 3.831 3.851 3.890 3.929 3.949 + 3.977 3.979 4.003 4.023 4.037 4.067 4.092 4.113 + 4.181 4.211 4.216 4.230 4.253 4.300 4.318 4.358 + 4.413 4.450 4.478 4.674 4.709 4.743 4.782 4.793 + 4.823 4.845 4.886 4.935 4.990 5.026 5.149 5.160 + 5.195 5.270 5.278 5.314 5.320 5.377 5.399 5.463 + 5.495 5.538 5.684 5.765 5.797 5.804 5.833 5.911 + 5.972 6.106 6.165 6.711 11.872 12.959 13.503 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328000 0.000000 + 2 C -0.092444 0.000000 + 3 N -0.432972 0.000000 + 4 H 0.099984 0.000000 + 5 H 0.101717 0.000000 + 6 H 0.104937 0.000000 + 7 H 0.094915 0.000000 + 8 H 0.096276 0.000000 + 9 H 0.176063 0.000000 + 10 H 0.179523 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6733 Y -0.6046 Z 0.8287 + Tot 1.2270 + Quadrupole Moments (Debye-Ang) + XX -22.6941 XY 1.4618 YY -19.8792 + XZ -2.1404 YZ 0.6102 ZZ -20.3275 + Octopole Moments (Debye-Ang^2) + XXX -1.0571 XXY -1.1372 XYY -2.5692 + YYY -1.0469 XXZ 5.4467 XYZ -0.3279 + YYZ -0.0134 XZZ -1.9589 YZZ -0.4527 + ZZZ 3.5386 + Hexadecapole Moments (Debye-Ang^3) + XXXX -183.4371 XXXY 6.5594 XXYY -38.8469 + XYYY 2.9700 YYYY -62.4502 XXXZ -7.7178 + XXYZ -0.5819 XYYZ 1.3083 YYYZ -0.7413 + XXZZ -35.6583 XYZZ 0.2011 YYZZ -15.4546 + XZZZ -1.2100 YZZZ -1.0661 ZZZZ -38.6430 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003931 -0.0010096 0.0032699 0.0000240 0.0001411 -0.0001281 + 2 0.0004270 -0.0019735 -0.0044080 0.0000231 0.0000265 0.0000093 + 3 -0.0000456 -0.0033137 0.0036836 0.0001740 0.0000016 -0.0000382 + 7 8 9 10 + 1 -0.0001223 0.0001831 -0.0003950 -0.0015700 + 2 0.0018615 0.0002606 0.0009754 0.0027982 + 3 0.0016541 0.0003661 -0.0011358 -0.0013461 + Max gradient component = 4.408E-03 + RMS gradient = 1.643E-03 + Gradient time: CPU 6.14 s wall 6.65 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2482592794 -0.2584518247 -0.0666879110 + 2 C -0.0343294996 0.5555937323 0.0093708324 + 3 N -1.2454968211 -0.2484000856 -0.1173462326 + 4 H 2.1306602496 0.3783460336 -0.0105919534 + 5 H 1.2942165651 -0.8065728136 -1.0088886888 + 6 H 1.2928508287 -0.9819569232 0.7477417968 + 7 H -0.0207636738 1.3375034842 -0.7557005558 + 8 H -0.0637039489 1.0847552902 0.9633867384 + 9 H -1.0639880735 -1.1563332870 -0.5174635540 + 10 H -1.7337080529 -0.3560860734 0.7565372686 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149631375 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -130.000 -130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012683 0.045020 0.071186 0.080050 0.082702 0.083648 + 0.120156 0.139466 0.159882 0.160000 0.160003 0.161729 + 0.165578 0.231244 0.321658 0.345070 0.347130 0.347818 + 0.348314 0.349184 0.387640 0.457818 0.462174 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00011651 + Step Taken. Stepsize is 0.082736 + + Maximum Tolerance Cnvgd? + Gradient 0.001366 0.000300 NO + Displacement 0.057969 0.001200 NO + Energy change -0.000107 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.069165 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2470544845 -0.2587175084 -0.0676735636 + 2 C -0.0351198454 0.5584401209 0.0133147676 + 3 N -1.2473157011 -0.2460511391 -0.1270237641 + 4 H 2.1301804913 0.3768371295 -0.0115882675 + 5 H 1.2882098301 -0.8011616251 -1.0133682904 + 6 H 1.2938807686 -0.9870216631 0.7425247553 + 7 H -0.0192092009 1.3364377928 -0.7551010463 + 8 H -0.0650362376 1.0819785351 0.9691784700 + 9 H -1.0479234482 -1.1644305409 -0.4958258667 + 10 H -1.7407242881 -0.3479135687 0.7459205462 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0898864744 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522589 + N ( 3) 2.495108 1.461616 + H ( 4) 1.089489 2.173045 3.436393 + H ( 5) 1.090999 2.157266 2.742744 1.760727 + H ( 6) 1.090432 2.164819 2.786186 1.768670 1.765711 + H ( 7) 2.149535 1.093616 2.099285 2.468506 2.519003 3.060319 + H ( 8) 2.143388 1.090258 2.088805 2.505615 3.050899 2.485717 + H ( 9) 2.504107 2.062348 1.009551 3.565156 2.420193 2.655002 + H ( 10) 3.097856 2.065738 1.007899 4.010360 3.531993 3.101177 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743557 + H ( 9) 2.716582 2.856337 + H ( 10) 2.837908 2.214129 1.639697 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17777 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.09E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0894938413 3.49E-02 + 2 -134.9351586379 1.34E-02 + 3 -135.0984180236 3.96E-03 + 4 -135.1197272939 2.88E-03 + 5 -135.1494186937 2.75E-04 + 6 -135.1496909953 5.97E-05 + 7 -135.1497060651 9.63E-06 + 8 -135.1497064805 2.75E-06 + 9 -135.1497065099 8.44E-07 + 10 -135.1497065131 2.04E-07 + 11 -135.1497065132 3.50E-08 + 12 -135.1497065132 5.59E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 25.60 s + SCF energy in the final basis set = -135.1497065132 + Total energy in the final basis set = -135.1497065132 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.981 -0.824 -0.693 -0.566 -0.510 + -0.500 -0.450 -0.422 -0.403 -0.296 + -- Virtual -- + 0.067 0.103 0.108 0.129 0.150 0.161 0.166 0.229 + 0.254 0.291 0.308 0.356 0.363 0.376 0.449 0.464 + 0.474 0.477 0.502 0.505 0.524 0.535 0.559 0.582 + 0.595 0.614 0.622 0.656 0.732 0.803 0.828 0.866 + 0.897 0.983 0.995 1.016 1.029 1.053 1.091 1.122 + 1.126 1.138 1.154 1.173 1.208 1.227 1.256 1.281 + 1.305 1.324 1.361 1.381 1.406 1.433 1.470 1.521 + 1.540 1.562 1.610 1.633 1.694 1.753 1.850 1.855 + 2.226 2.294 2.325 2.364 2.415 2.438 2.505 2.547 + 2.569 2.638 2.646 2.697 2.791 2.796 2.826 2.849 + 2.877 2.918 2.942 2.990 3.006 3.075 3.079 3.093 + 3.098 3.117 3.131 3.160 3.209 3.239 3.267 3.292 + 3.319 3.356 3.380 3.404 3.426 3.441 3.462 3.488 + 3.518 3.526 3.534 3.583 3.647 3.682 3.718 3.749 + 3.759 3.773 3.810 3.834 3.853 3.887 3.929 3.947 + 3.975 3.980 4.003 4.025 4.032 4.065 4.089 4.113 + 4.178 4.214 4.218 4.231 4.245 4.301 4.314 4.356 + 4.414 4.452 4.480 4.671 4.715 4.742 4.784 4.798 + 4.824 4.843 4.882 4.941 4.986 5.030 5.153 5.167 + 5.199 5.272 5.279 5.313 5.319 5.374 5.395 5.462 + 5.491 5.543 5.674 5.761 5.791 5.803 5.834 5.904 + 5.964 6.094 6.162 6.717 11.858 12.942 13.490 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.981 -0.824 -0.693 -0.566 -0.510 + -0.500 -0.450 -0.422 -0.403 -0.296 + -- Virtual -- + 0.067 0.103 0.108 0.129 0.150 0.161 0.166 0.229 + 0.254 0.291 0.308 0.356 0.363 0.376 0.449 0.464 + 0.474 0.477 0.502 0.505 0.524 0.535 0.559 0.582 + 0.595 0.614 0.622 0.656 0.732 0.803 0.828 0.866 + 0.897 0.983 0.995 1.016 1.029 1.053 1.091 1.122 + 1.126 1.138 1.154 1.173 1.208 1.227 1.256 1.281 + 1.305 1.324 1.361 1.381 1.406 1.433 1.470 1.521 + 1.540 1.562 1.610 1.633 1.694 1.753 1.850 1.855 + 2.226 2.294 2.325 2.364 2.415 2.438 2.505 2.547 + 2.569 2.638 2.646 2.697 2.791 2.796 2.826 2.849 + 2.877 2.918 2.942 2.990 3.006 3.075 3.079 3.093 + 3.098 3.117 3.131 3.160 3.209 3.239 3.267 3.292 + 3.319 3.356 3.380 3.404 3.426 3.441 3.462 3.488 + 3.518 3.526 3.534 3.583 3.647 3.682 3.718 3.749 + 3.759 3.773 3.810 3.834 3.853 3.887 3.929 3.947 + 3.975 3.980 4.003 4.025 4.032 4.065 4.089 4.113 + 4.178 4.214 4.218 4.231 4.245 4.301 4.314 4.356 + 4.414 4.452 4.480 4.671 4.715 4.742 4.784 4.798 + 4.824 4.843 4.882 4.941 4.986 5.030 5.153 5.167 + 5.199 5.272 5.279 5.313 5.319 5.374 5.395 5.462 + 5.491 5.543 5.674 5.761 5.791 5.803 5.834 5.904 + 5.964 6.094 6.162 6.717 11.858 12.942 13.490 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330071 0.000000 + 2 C -0.093080 0.000000 + 3 N -0.429645 0.000000 + 4 H 0.100775 0.000000 + 5 H 0.102608 0.000000 + 6 H 0.105210 0.000000 + 7 H 0.095028 0.000000 + 8 H 0.096679 0.000000 + 9 H 0.174766 0.000000 + 10 H 0.177730 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7006 Y -0.6002 Z 0.8721 + Tot 1.2695 + Quadrupole Moments (Debye-Ang) + XX -22.7102 XY 1.4120 YY -19.8589 + XZ -2.2166 YZ 0.5687 ZZ -20.4038 + Octopole Moments (Debye-Ang^2) + XXX -0.9475 XXY -1.0427 XYY -2.5277 + YYY -1.1794 XXZ 5.5969 XYZ -0.2896 + YYZ 0.0654 XZZ -1.7902 YZZ -0.3941 + ZZZ 3.6680 + Hexadecapole Moments (Debye-Ang^3) + XXXX -183.2432 XXXY 6.4375 XXYY -38.9039 + XYYY 3.0310 YYYY -62.4598 XXXZ -8.0173 + XXYZ -0.6698 XYYZ 1.2162 YYYZ -0.8815 + XXZZ -35.8572 XYZZ 0.1423 YYZZ -15.5129 + XZZZ -1.4001 YZZZ -1.1694 ZZZZ -38.7163 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003320 -0.0014199 0.0025734 -0.0000283 0.0000199 -0.0000129 + 2 0.0000086 -0.0004286 -0.0028430 0.0000324 0.0000781 -0.0001049 + 3 -0.0000871 -0.0014371 0.0020452 0.0001159 -0.0000529 -0.0000542 + 7 8 9 10 + 1 -0.0002870 0.0002869 -0.0001201 -0.0013441 + 2 0.0010202 -0.0003034 0.0004347 0.0021060 + 3 0.0008952 0.0001522 -0.0006353 -0.0009420 + Max gradient component = 2.843E-03 + RMS gradient = 1.051E-03 + Gradient time: CPU 6.12 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2470544845 -0.2587175084 -0.0676735636 + 2 C -0.0351198454 0.5584401209 0.0133147676 + 3 N -1.2473157011 -0.2460511391 -0.1270237641 + 4 H 2.1301804913 0.3768371295 -0.0115882675 + 5 H 1.2882098301 -0.8011616251 -1.0133682904 + 6 H 1.2938807686 -0.9870216631 0.7425247553 + 7 H -0.0192092009 1.3364377928 -0.7551010463 + 8 H -0.0650362376 1.0819785351 0.9691784700 + 9 H -1.0479234482 -1.1644305409 -0.4958258667 + 10 H -1.7407242881 -0.3479135687 0.7459205462 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149706513 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -130.000 -130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010840 0.045035 0.071275 0.077236 0.082957 0.083633 + 0.106370 0.137478 0.159861 0.160000 0.160189 0.162130 + 0.164700 0.227575 0.321774 0.344615 0.347072 0.347684 + 0.348312 0.348532 0.390057 0.456855 0.460765 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003802 + Step Taken. Stepsize is 0.040060 + + Maximum Tolerance Cnvgd? + Gradient 0.000906 0.000300 NO + Displacement 0.029106 0.001200 NO + Energy change -0.000075 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.027802 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2469266339 -0.2592025190 -0.0682826699 + 2 C -0.0341506614 0.5589998615 0.0135284542 + 3 N -1.2495300142 -0.2442153019 -0.1325759585 + 4 H 2.1304888971 0.3756070187 -0.0110863741 + 5 H 1.2875845556 -0.7995742739 -1.0151125798 + 6 H 1.2932322077 -0.9889554746 0.7406297733 + 7 H -0.0206761425 1.3379225460 -0.7535268645 + 8 H -0.0665815987 1.0806732768 0.9701209493 + 9 H -1.0428423105 -1.1676419328 -0.4860995934 + 10 H -1.7404547139 -0.3452156678 0.7427626040 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0593615512 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522270 + N ( 3) 2.497329 1.464120 + H ( 4) 1.089466 2.172534 3.438527 + H ( 5) 1.090936 2.156574 2.743036 1.760570 + H ( 6) 1.090423 2.164899 2.789761 1.768645 1.765936 + H ( 7) 2.151089 1.093287 2.097337 2.470785 2.519696 3.061572 + H ( 8) 2.144494 1.090075 2.090607 2.507390 3.051270 2.486991 + H ( 9) 2.498575 2.061160 1.010156 3.560518 2.417895 2.644624 + H ( 10) 3.096714 2.064185 1.008675 4.009000 3.530664 3.101236 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743343 + H ( 9) 2.719227 2.851067 + H ( 10) 2.833633 2.210589 1.634977 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17777 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.03E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0870297793 3.49E-02 + 2 -134.9348459249 1.34E-02 + 3 -135.0984235494 3.96E-03 + 4 -135.1197540998 2.88E-03 + 5 -135.1494371871 2.78E-04 + 6 -135.1497152227 5.98E-05 + 7 -135.1497303282 9.73E-06 + 8 -135.1497307511 2.80E-06 + 9 -135.1497307813 8.50E-07 + 10 -135.1497307846 2.05E-07 + 11 -135.1497307847 3.47E-08 + 12 -135.1497307848 5.54E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 24.87 s + SCF energy in the final basis set = -135.1497307848 + Total energy in the final basis set = -135.1497307848 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.981 -0.824 -0.693 -0.565 -0.510 + -0.500 -0.450 -0.422 -0.404 -0.297 + -- Virtual -- + 0.067 0.103 0.108 0.129 0.150 0.161 0.166 0.229 + 0.254 0.291 0.308 0.356 0.363 0.376 0.448 0.464 + 0.474 0.477 0.502 0.505 0.523 0.534 0.559 0.582 + 0.595 0.614 0.622 0.655 0.731 0.802 0.827 0.866 + 0.897 0.983 0.996 1.016 1.029 1.053 1.091 1.121 + 1.126 1.137 1.153 1.172 1.208 1.228 1.256 1.282 + 1.305 1.323 1.361 1.383 1.405 1.433 1.469 1.521 + 1.539 1.562 1.610 1.634 1.693 1.753 1.849 1.856 + 2.226 2.293 2.324 2.363 2.414 2.439 2.502 2.546 + 2.570 2.638 2.647 2.697 2.790 2.795 2.825 2.846 + 2.877 2.917 2.943 2.990 3.007 3.077 3.078 3.092 + 3.098 3.117 3.132 3.161 3.209 3.238 3.268 3.294 + 3.318 3.356 3.380 3.404 3.426 3.437 3.463 3.485 + 3.518 3.525 3.533 3.583 3.644 3.680 3.716 3.748 + 3.759 3.773 3.809 3.835 3.852 3.886 3.931 3.946 + 3.975 3.981 4.003 4.026 4.030 4.064 4.088 4.114 + 4.176 4.214 4.218 4.231 4.241 4.304 4.312 4.353 + 4.416 4.452 4.479 4.670 4.717 4.740 4.785 4.800 + 4.825 4.843 4.883 4.944 4.986 5.033 5.153 5.171 + 5.201 5.272 5.280 5.312 5.318 5.373 5.393 5.461 + 5.489 5.546 5.667 5.759 5.787 5.803 5.836 5.900 + 5.958 6.086 6.160 6.721 11.848 12.917 13.487 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.981 -0.824 -0.693 -0.565 -0.510 + -0.500 -0.450 -0.422 -0.404 -0.297 + -- Virtual -- + 0.067 0.103 0.108 0.129 0.150 0.161 0.166 0.229 + 0.254 0.291 0.308 0.356 0.363 0.376 0.448 0.464 + 0.474 0.477 0.502 0.505 0.523 0.534 0.559 0.582 + 0.595 0.614 0.622 0.655 0.731 0.802 0.827 0.866 + 0.897 0.983 0.996 1.016 1.029 1.053 1.091 1.121 + 1.126 1.137 1.153 1.172 1.208 1.228 1.256 1.282 + 1.305 1.323 1.361 1.383 1.405 1.433 1.469 1.521 + 1.539 1.562 1.610 1.634 1.693 1.753 1.849 1.856 + 2.226 2.293 2.324 2.363 2.414 2.439 2.502 2.546 + 2.570 2.638 2.647 2.697 2.790 2.795 2.825 2.846 + 2.877 2.917 2.943 2.990 3.007 3.077 3.078 3.092 + 3.098 3.117 3.132 3.161 3.209 3.238 3.268 3.294 + 3.318 3.356 3.380 3.404 3.426 3.437 3.463 3.485 + 3.518 3.525 3.533 3.583 3.644 3.680 3.716 3.748 + 3.759 3.773 3.809 3.835 3.852 3.886 3.931 3.946 + 3.975 3.981 4.003 4.026 4.030 4.064 4.088 4.114 + 4.176 4.214 4.218 4.231 4.241 4.304 4.312 4.353 + 4.416 4.452 4.479 4.670 4.717 4.740 4.785 4.800 + 4.825 4.843 4.883 4.944 4.986 5.033 5.153 5.171 + 5.201 5.272 5.280 5.312 5.318 5.373 5.393 5.461 + 5.489 5.546 5.667 5.759 5.787 5.803 5.836 5.900 + 5.958 6.086 6.160 6.721 11.848 12.917 13.487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330718 0.000000 + 2 C -0.093825 0.000000 + 3 N -0.427814 0.000000 + 4 H 0.101186 0.000000 + 5 H 0.103154 0.000000 + 6 H 0.105336 0.000000 + 7 H 0.095584 0.000000 + 8 H 0.096622 0.000000 + 9 H 0.173879 0.000000 + 10 H 0.176596 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7244 Y -0.5995 Z 0.8940 + Tot 1.2974 + Quadrupole Moments (Debye-Ang) + XX -22.7412 XY 1.3890 YY -19.8427 + XZ -2.2506 YZ 0.5432 ZZ -20.4386 + Octopole Moments (Debye-Ang^2) + XXX -0.7908 XXY -1.0073 XYY -2.5119 + YYY -1.2135 XXZ 5.6664 XYZ -0.2662 + YYZ 0.1136 XZZ -1.7138 YZZ -0.3772 + ZZZ 3.7670 + Hexadecapole Moments (Debye-Ang^3) + XXXX -183.4749 XXXY 6.3996 XXYY -38.9476 + XYYY 3.0579 YYYY -62.4186 XXXZ -8.1561 + XXYZ -0.6991 XYYZ 1.1616 YYYZ -0.9494 + XXZZ -35.9715 XYZZ 0.1187 YYZZ -15.5385 + XZZZ -1.5227 YZZZ -1.2100 ZZZZ -38.7523 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004249 -0.0001764 0.0016391 -0.0000295 -0.0000041 0.0000020 + 2 -0.0001331 -0.0003090 -0.0021044 0.0000390 0.0001315 -0.0001011 + 3 0.0000274 -0.0010395 0.0009954 0.0000835 -0.0000526 -0.0000648 + 7 8 9 10 + 1 -0.0007414 0.0001008 -0.0000168 -0.0011986 + 2 0.0009090 -0.0003211 0.0001522 0.0017371 + 3 0.0009108 0.0000278 -0.0002529 -0.0006352 + Max gradient component = 2.104E-03 + RMS gradient = 7.488E-04 + Gradient time: CPU 6.03 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2469266339 -0.2592025190 -0.0682826699 + 2 C -0.0341506614 0.5589998615 0.0135284542 + 3 N -1.2495300142 -0.2442153019 -0.1325759585 + 4 H 2.1304888971 0.3756070187 -0.0110863741 + 5 H 1.2875845556 -0.7995742739 -1.0151125798 + 6 H 1.2932322077 -0.9889554746 0.7406297733 + 7 H -0.0206761425 1.3379225460 -0.7535268645 + 8 H -0.0665815987 1.0806732768 0.9701209493 + 9 H -1.0428423105 -1.1676419328 -0.4860995934 + 10 H -1.7404547139 -0.3452156678 0.7427626040 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149730785 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -130.000 -130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011525 0.044839 0.053087 0.074278 0.082748 0.083649 + 0.103530 0.137838 0.159828 0.160030 0.160204 0.161335 + 0.164907 0.227150 0.325562 0.344594 0.347099 0.347932 + 0.348453 0.349758 0.379574 0.456703 0.461004 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000859 + Step Taken. Stepsize is 0.013816 + + Maximum Tolerance Cnvgd? + Gradient 0.000487 0.000300 NO + Displacement 0.007391 0.001200 NO + Energy change -0.000024 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009920 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2466740208 -0.2594828947 -0.0686724325 + 2 C -0.0334025504 0.5587736487 0.0124681786 + 3 N -1.2505917835 -0.2434964843 -0.1341727070 + 4 H 2.1304689797 0.3749515306 -0.0104484368 + 5 H 1.2885266570 -0.8001493163 -1.0152528798 + 6 H 1.2918477985 -0.9888814367 0.7405965174 + 7 H -0.0218341193 1.3398298046 -0.7522916653 + 8 H -0.0673062264 1.0804607954 0.9692723490 + 9 H -1.0424156154 -1.1681244823 -0.4845169189 + 10 H -1.7379703079 -0.3454836320 0.7433757358 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0520445924 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521422 + N ( 3) 2.498176 1.465159 + H ( 4) 1.089491 2.171786 3.439383 + H ( 5) 1.090911 2.156474 2.744683 1.760500 + H ( 6) 1.090403 2.163723 2.790129 1.768444 1.765967 + H ( 7) 2.152731 1.093179 2.097341 2.472596 2.523035 3.062249 + H ( 8) 2.144603 1.090312 2.090602 2.507551 3.051773 2.486316 + H ( 9) 2.497696 2.060893 1.010453 3.559919 2.418756 2.642313 + H ( 10) 3.094337 2.063361 1.008975 4.006507 3.529756 3.097381 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741586 + H ( 9) 2.720868 2.849645 + H ( 10) 2.832389 2.208046 1.633479 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17777 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.02E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0865619575 3.49E-02 + 2 -134.9347227492 1.34E-02 + 3 -135.0983919591 3.96E-03 + 4 -135.1197481840 2.88E-03 + 5 -135.1494404181 2.79E-04 + 6 -135.1497201882 5.99E-05 + 7 -135.1497353359 9.77E-06 + 8 -135.1497357621 2.82E-06 + 9 -135.1497357928 8.53E-07 + 10 -135.1497357961 2.05E-07 + 11 -135.1497357963 3.46E-08 + 12 -135.1497357963 5.53E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.43 s + SCF energy in the final basis set = -135.1497357963 + Total energy in the final basis set = -135.1497357963 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.981 -0.825 -0.694 -0.565 -0.510 + -0.500 -0.450 -0.422 -0.403 -0.298 + -- Virtual -- + 0.067 0.103 0.108 0.129 0.150 0.161 0.166 0.229 + 0.254 0.291 0.308 0.356 0.363 0.376 0.448 0.464 + 0.474 0.476 0.502 0.505 0.523 0.534 0.559 0.582 + 0.595 0.614 0.622 0.655 0.731 0.801 0.827 0.866 + 0.897 0.983 0.997 1.016 1.029 1.053 1.090 1.120 + 1.126 1.137 1.153 1.172 1.208 1.228 1.257 1.282 + 1.306 1.323 1.361 1.383 1.404 1.433 1.469 1.521 + 1.538 1.562 1.610 1.635 1.692 1.753 1.848 1.857 + 2.226 2.292 2.324 2.363 2.413 2.439 2.502 2.546 + 2.570 2.638 2.647 2.697 2.790 2.795 2.825 2.845 + 2.876 2.916 2.943 2.990 3.007 3.077 3.078 3.092 + 3.099 3.117 3.132 3.162 3.210 3.238 3.268 3.294 + 3.318 3.356 3.380 3.405 3.426 3.435 3.463 3.485 + 3.518 3.524 3.533 3.583 3.642 3.679 3.715 3.747 + 3.759 3.773 3.808 3.835 3.852 3.885 3.933 3.947 + 3.975 3.981 4.004 4.026 4.029 4.064 4.088 4.115 + 4.175 4.214 4.218 4.230 4.241 4.305 4.311 4.352 + 4.417 4.452 4.478 4.670 4.716 4.738 4.785 4.799 + 4.825 4.843 4.884 4.944 4.988 5.033 5.152 5.172 + 5.202 5.272 5.280 5.312 5.317 5.373 5.392 5.461 + 5.488 5.546 5.664 5.758 5.786 5.803 5.837 5.899 + 5.955 6.083 6.160 6.722 11.845 12.904 13.490 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.981 -0.825 -0.694 -0.565 -0.510 + -0.500 -0.450 -0.422 -0.403 -0.298 + -- Virtual -- + 0.067 0.103 0.108 0.129 0.150 0.161 0.166 0.229 + 0.254 0.291 0.308 0.356 0.363 0.376 0.448 0.464 + 0.474 0.476 0.502 0.505 0.523 0.534 0.559 0.582 + 0.595 0.614 0.622 0.655 0.731 0.801 0.827 0.866 + 0.897 0.983 0.997 1.016 1.029 1.053 1.090 1.120 + 1.126 1.137 1.153 1.172 1.208 1.228 1.257 1.282 + 1.306 1.323 1.361 1.383 1.404 1.433 1.469 1.521 + 1.538 1.562 1.610 1.635 1.692 1.753 1.848 1.857 + 2.226 2.292 2.324 2.363 2.413 2.439 2.502 2.546 + 2.570 2.638 2.647 2.697 2.790 2.795 2.825 2.845 + 2.876 2.916 2.943 2.990 3.007 3.077 3.078 3.092 + 3.099 3.117 3.132 3.162 3.210 3.238 3.268 3.294 + 3.318 3.356 3.380 3.405 3.426 3.435 3.463 3.485 + 3.518 3.524 3.533 3.583 3.642 3.679 3.715 3.747 + 3.759 3.773 3.808 3.835 3.852 3.885 3.933 3.947 + 3.975 3.981 4.004 4.026 4.029 4.064 4.088 4.115 + 4.175 4.214 4.218 4.230 4.241 4.305 4.311 4.352 + 4.417 4.452 4.478 4.670 4.716 4.738 4.785 4.799 + 4.825 4.843 4.884 4.944 4.988 5.033 5.152 5.172 + 5.202 5.272 5.280 5.312 5.317 5.373 5.392 5.461 + 5.488 5.546 5.664 5.758 5.786 5.803 5.837 5.899 + 5.955 6.083 6.160 6.722 11.845 12.904 13.490 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330681 0.000000 + 2 C -0.094101 0.000000 + 3 N -0.427207 0.000000 + 4 H 0.101263 0.000000 + 5 H 0.103307 0.000000 + 6 H 0.105350 0.000000 + 7 H 0.095868 0.000000 + 8 H 0.096422 0.000000 + 9 H 0.173545 0.000000 + 10 H 0.176235 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7360 Y -0.6004 Z 0.8994 + Tot 1.3081 + Quadrupole Moments (Debye-Ang) + XX -22.7640 XY 1.3841 YY -19.8347 + XZ -2.2576 YZ 0.5355 ZZ -20.4452 + Octopole Moments (Debye-Ang^2) + XXX -0.6878 XXY -1.0034 XYY -2.5077 + YYY -1.2058 XXZ 5.6821 XYZ -0.2570 + YYZ 0.1294 XZZ -1.6980 YZZ -0.3813 + ZZZ 3.8131 + Hexadecapole Moments (Debye-Ang^3) + XXXX -183.6435 XXXY 6.3919 XXYY -38.9577 + XYYY 3.0617 YYYY -62.3955 XXXZ -8.1784 + XXYZ -0.6986 XYYZ 1.1440 YYYZ -0.9621 + XXZZ -35.9928 XYZZ 0.1160 YYZZ -15.5456 + XZZZ -1.5599 YZZZ -1.2136 ZZZZ -38.7614 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001562 0.0007746 0.0011998 -0.0000236 0.0000370 -0.0000168 + 2 -0.0000763 -0.0007464 -0.0018840 0.0000430 0.0001292 -0.0000637 + 3 0.0000668 -0.0013238 0.0007020 0.0000911 -0.0000348 -0.0000586 + 7 8 9 10 + 1 -0.0009647 -0.0000558 0.0000351 -0.0011419 + 2 0.0010879 -0.0001539 0.0000044 0.0016599 + 3 0.0011543 0.0000273 -0.0001320 -0.0004923 + Max gradient component = 1.884E-03 + RMS gradient = 7.362E-04 + Gradient time: CPU 6.06 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2466740208 -0.2594828947 -0.0686724325 + 2 C -0.0334025504 0.5587736487 0.0124681786 + 3 N -1.2505917835 -0.2434964843 -0.1341727070 + 4 H 2.1304689797 0.3749515306 -0.0104484368 + 5 H 1.2885266570 -0.8001493163 -1.0152528798 + 6 H 1.2918477985 -0.9888814367 0.7405965174 + 7 H -0.0218341193 1.3398298046 -0.7522916653 + 8 H -0.0673062264 1.0804607954 0.9692723490 + 9 H -1.0424156154 -1.1681244823 -0.4845169189 + 10 H -1.7379703079 -0.3454836320 0.7433757358 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149735796 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -130.000 -130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012211 0.038745 0.047957 0.074362 0.082532 0.083649 + 0.108354 0.137889 0.159293 0.160011 0.160032 0.160707 + 0.164867 0.227970 0.321549 0.344802 0.347108 0.347748 + 0.348302 0.349081 0.373315 0.457112 0.461126 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.004349 + + Maximum Tolerance Cnvgd? + Gradient 0.000102 0.000300 YES + Displacement 0.001972 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004203 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2465272184 -0.2594873040 -0.0687968393 + 2 C -0.0333235995 0.5585913766 0.0119706757 + 3 N -1.2507917996 -0.2434735081 -0.1341158277 + 4 H 2.1304090237 0.3748477413 -0.0103909200 + 5 H 1.2889160179 -0.8007839443 -1.0149928218 + 6 H 1.2913931431 -0.9883766620 0.7409592728 + 7 H -0.0219773650 1.3405784239 -0.7518693914 + 8 H -0.0672247802 1.0804772853 0.9688304340 + 9 H -1.0428886993 -1.1678832751 -0.4852230158 + 10 H -1.7370423064 -0.3460926007 0.7439861741 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0532976155 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521116 + N ( 3) 2.498224 1.465223 + H ( 4) 1.089513 2.171635 3.439498 + H ( 5) 1.090910 2.156588 2.745297 1.760524 + H ( 6) 1.090412 2.163194 2.789864 1.768292 1.765946 + H ( 7) 2.153115 1.093199 2.097814 2.472892 2.524502 3.062272 + H ( 8) 2.144323 1.090456 2.090494 2.507266 3.051855 2.485543 + H ( 9) 2.498003 2.060859 1.010462 3.560239 2.419242 2.642843 + H ( 10) 3.093510 2.063239 1.008976 4.005748 3.529472 3.095797 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740835 + H ( 9) 2.721349 2.849792 + H ( 10) 2.832647 2.207702 1.633446 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17777 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.03E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0867299092 3.49E-02 + 2 -134.9347124023 1.34E-02 + 3 -135.0983784475 3.96E-03 + 4 -135.1197446583 2.88E-03 + 5 -135.1494410747 2.79E-04 + 6 -135.1497206411 6.00E-05 + 7 -135.1497358026 9.78E-06 + 8 -135.1497362291 2.83E-06 + 9 -135.1497362600 8.54E-07 + 10 -135.1497362633 2.05E-07 + 11 -135.1497362634 3.46E-08 + 12 -135.1497362635 5.53E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.27 s wall 25.56 s + SCF energy in the final basis set = -135.1497362635 + Total energy in the final basis set = -135.1497362635 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.981 -0.825 -0.694 -0.565 -0.510 + -0.500 -0.450 -0.423 -0.403 -0.298 + -- Virtual -- + 0.067 0.103 0.108 0.129 0.150 0.161 0.166 0.229 + 0.254 0.291 0.308 0.356 0.363 0.376 0.448 0.464 + 0.474 0.476 0.502 0.505 0.523 0.534 0.559 0.582 + 0.595 0.613 0.622 0.655 0.731 0.801 0.827 0.866 + 0.897 0.983 0.996 1.016 1.029 1.053 1.090 1.121 + 1.126 1.137 1.153 1.173 1.208 1.228 1.257 1.282 + 1.306 1.323 1.361 1.383 1.404 1.433 1.469 1.521 + 1.538 1.562 1.610 1.635 1.692 1.753 1.848 1.857 + 2.226 2.293 2.323 2.364 2.413 2.439 2.502 2.546 + 2.570 2.638 2.648 2.697 2.790 2.795 2.824 2.845 + 2.876 2.916 2.943 2.990 3.007 3.076 3.078 3.092 + 3.099 3.117 3.132 3.162 3.210 3.238 3.268 3.294 + 3.318 3.356 3.380 3.405 3.426 3.435 3.463 3.485 + 3.518 3.524 3.533 3.583 3.642 3.678 3.715 3.747 + 3.759 3.773 3.808 3.834 3.851 3.885 3.933 3.947 + 3.975 3.981 4.004 4.025 4.029 4.065 4.088 4.115 + 4.175 4.214 4.217 4.229 4.241 4.305 4.311 4.352 + 4.417 4.452 4.478 4.670 4.716 4.738 4.785 4.799 + 4.825 4.843 4.884 4.944 4.988 5.033 5.152 5.173 + 5.202 5.272 5.280 5.313 5.317 5.373 5.392 5.461 + 5.488 5.546 5.664 5.758 5.786 5.803 5.837 5.899 + 5.955 6.083 6.160 6.722 11.844 12.902 13.491 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.981 -0.825 -0.694 -0.565 -0.510 + -0.500 -0.450 -0.423 -0.403 -0.298 + -- Virtual -- + 0.067 0.103 0.108 0.129 0.150 0.161 0.166 0.229 + 0.254 0.291 0.308 0.356 0.363 0.376 0.448 0.464 + 0.474 0.476 0.502 0.505 0.523 0.534 0.559 0.582 + 0.595 0.613 0.622 0.655 0.731 0.801 0.827 0.866 + 0.897 0.983 0.996 1.016 1.029 1.053 1.090 1.121 + 1.126 1.137 1.153 1.173 1.208 1.228 1.257 1.282 + 1.306 1.323 1.361 1.383 1.404 1.433 1.469 1.521 + 1.538 1.562 1.610 1.635 1.692 1.753 1.848 1.857 + 2.226 2.293 2.323 2.364 2.413 2.439 2.502 2.546 + 2.570 2.638 2.648 2.697 2.790 2.795 2.824 2.845 + 2.876 2.916 2.943 2.990 3.007 3.076 3.078 3.092 + 3.099 3.117 3.132 3.162 3.210 3.238 3.268 3.294 + 3.318 3.356 3.380 3.405 3.426 3.435 3.463 3.485 + 3.518 3.524 3.533 3.583 3.642 3.678 3.715 3.747 + 3.759 3.773 3.808 3.834 3.851 3.885 3.933 3.947 + 3.975 3.981 4.004 4.025 4.029 4.065 4.088 4.115 + 4.175 4.214 4.217 4.229 4.241 4.305 4.311 4.352 + 4.417 4.452 4.478 4.670 4.716 4.738 4.785 4.799 + 4.825 4.843 4.884 4.944 4.988 5.033 5.152 5.173 + 5.202 5.272 5.280 5.313 5.317 5.373 5.392 5.461 + 5.488 5.546 5.664 5.758 5.786 5.803 5.837 5.899 + 5.955 6.083 6.160 6.722 11.844 12.902 13.491 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330584 0.000000 + 2 C -0.094091 0.000000 + 3 N -0.427179 0.000000 + 4 H 0.101242 0.000000 + 5 H 0.103283 0.000000 + 6 H 0.105332 0.000000 + 7 H 0.095880 0.000000 + 8 H 0.096343 0.000000 + 9 H 0.173529 0.000000 + 10 H 0.176245 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7375 Y -0.6011 Z 0.8988 + Tot 1.3089 + Quadrupole Moments (Debye-Ang) + XX -22.7691 XY 1.3858 YY -19.8336 + XZ -2.2559 YZ 0.5357 ZZ -20.4437 + Octopole Moments (Debye-Ang^2) + XXX -0.6634 XXY -1.0071 XYY -2.5072 + YYY -1.1980 XXZ 5.6804 XYZ -0.2559 + YYZ 0.1295 XZZ -1.7005 YZZ -0.3859 + ZZZ 3.8208 + Hexadecapole Moments (Debye-Ang^3) + XXXX -183.6792 XXXY 6.3921 XXYY -38.9561 + XYYY 3.0589 YYYY -62.3918 XXXZ -8.1707 + XXYZ -0.6952 XYYZ 1.1431 YYYZ -0.9581 + XXZZ -35.9867 XYZZ 0.1180 YYZZ -15.5453 + XZZZ -1.5584 YZZZ -1.2098 ZZZZ -38.7613 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000219 0.0009407 0.0011377 -0.0000082 0.0000572 -0.0000234 + 2 0.0000004 -0.0009777 -0.0019229 0.0000372 0.0001155 -0.0000476 + 3 0.0000496 -0.0015190 0.0007386 0.0001068 -0.0000257 -0.0000447 + 7 8 9 10 + 1 -0.0009627 -0.0000661 0.0000389 -0.0011360 + 2 0.0011959 -0.0000731 0.0000013 0.0016709 + 3 0.0012573 0.0000516 -0.0001233 -0.0004911 + Max gradient component = 1.923E-03 + RMS gradient = 7.749E-04 + Gradient time: CPU 6.07 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2465272184 -0.2594873040 -0.0687968393 + 2 C -0.0333235995 0.5585913766 0.0119706757 + 3 N -1.2507917996 -0.2434735081 -0.1341158277 + 4 H 2.1304090237 0.3748477413 -0.0103909200 + 5 H 1.2889160179 -0.8007839443 -1.0149928218 + 6 H 1.2913931431 -0.9883766620 0.7409592728 + 7 H -0.0219773650 1.3405784239 -0.7518693914 + 8 H -0.0672247802 1.0804772853 0.9688304340 + 9 H -1.0428886993 -1.1678832751 -0.4852230158 + 10 H -1.7370423064 -0.3460926007 0.7439861741 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149736263 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -130.000 -130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011946 0.029993 0.054313 0.074396 0.081838 0.083580 + 0.102140 0.137809 0.158615 0.159930 0.160145 0.160793 + 0.164753 0.227107 0.317075 0.344335 0.346148 0.347115 + 0.348222 0.348582 0.381473 0.456691 0.460935 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001801 + + Maximum Tolerance Cnvgd? + Gradient 0.000032 0.000300 YES + Displacement 0.000841 0.001200 YES + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521116 + N ( 3) 2.498224 1.465223 + H ( 4) 1.089513 2.171635 3.439498 + H ( 5) 1.090910 2.156588 2.745297 1.760524 + H ( 6) 1.090412 2.163194 2.789864 1.768292 1.765946 + H ( 7) 2.153115 1.093199 2.097814 2.472892 2.524502 3.062272 + H ( 8) 2.144323 1.090456 2.090494 2.507266 3.051855 2.485543 + H ( 9) 2.498003 2.060859 1.010462 3.560239 2.419242 2.642843 + H ( 10) 3.093510 2.063239 1.008976 4.005748 3.529472 3.095797 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740835 + H ( 9) 2.721349 2.849792 + H ( 10) 2.832647 2.207702 1.633446 + + Final energy is -135.149736263462 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2465272184 -0.2594873040 -0.0687968393 + 2 C -0.0333235995 0.5585913766 0.0119706757 + 3 N -1.2507917996 -0.2434735081 -0.1341158277 + 4 H 2.1304090237 0.3748477413 -0.0103909200 + 5 H 1.2889160179 -0.8007839443 -1.0149928218 + 6 H 1.2913931431 -0.9883766620 0.7409592728 + 7 H -0.0219773650 1.3405784239 -0.7518693914 + 8 H -0.0672247802 1.0804772853 0.9688304340 + 9 H -1.0428886993 -1.1678832751 -0.4852230158 + 10 H -1.7370423064 -0.3460926007 0.7439861741 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090456 +H 1 1.093199 2 105.729235 +N 1 1.465223 2 108.883107 3 117.338770 0 +H 4 1.008976 1 111.674907 2 14.953013 0 +H 4 1.010462 1 111.374821 2 135.754303 0 +C 1 1.521116 2 109.277591 3 -118.130218 0 +H 7 1.089513 1 111.507053 2 61.317420 0 +H 7 1.090412 1 110.774614 2 -59.529768 0 +H 7 1.090910 1 110.218695 2 -179.132782 0 +$end + +PES scan, value: -130.0000 energy: -135.1497362635 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521116 + N ( 3) 2.498224 1.465223 + H ( 4) 1.089513 2.171635 3.439498 + H ( 5) 1.090910 2.156588 2.745297 1.760524 + H ( 6) 1.090412 2.163194 2.789864 1.768292 1.765946 + H ( 7) 2.153115 1.093199 2.097814 2.472892 2.524502 3.062272 + H ( 8) 2.144323 1.090456 2.090494 2.507266 3.051855 2.485543 + H ( 9) 2.498003 2.060859 1.010462 3.560239 2.419242 2.642843 + H ( 10) 3.093510 2.063239 1.008976 4.005748 3.529472 3.095797 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740835 + H ( 9) 2.721349 2.849792 + H ( 10) 2.832647 2.207702 1.633446 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000032 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0867299060 3.49E-02 + 2 -134.9347123991 1.34E-02 + 3 -135.0983784443 3.96E-03 + 4 -135.1197446551 2.88E-03 + 5 -135.1494410715 2.79E-04 + 6 -135.1497206379 6.00E-05 + 7 -135.1497357994 9.78E-06 + 8 -135.1497362259 2.83E-06 + 9 -135.1497362568 8.54E-07 + 10 -135.1497362601 2.05E-07 + 11 -135.1497362602 3.46E-08 + 12 -135.1497362603 5.53E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.99 s wall 24.15 s + SCF energy in the final basis set = -135.1497362603 + Total energy in the final basis set = -135.1497362603 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.981 -0.825 -0.694 -0.565 -0.510 + -0.500 -0.450 -0.423 -0.403 -0.298 + -- Virtual -- + 0.067 0.103 0.108 0.129 0.150 0.161 0.166 0.229 + 0.254 0.291 0.308 0.356 0.363 0.376 0.448 0.464 + 0.474 0.476 0.502 0.505 0.523 0.534 0.559 0.582 + 0.595 0.613 0.622 0.655 0.731 0.801 0.827 0.866 + 0.897 0.983 0.996 1.016 1.029 1.053 1.090 1.121 + 1.126 1.137 1.153 1.173 1.208 1.228 1.257 1.282 + 1.306 1.323 1.361 1.383 1.404 1.433 1.469 1.521 + 1.538 1.562 1.610 1.635 1.692 1.753 1.848 1.857 + 2.226 2.293 2.323 2.364 2.413 2.439 2.502 2.546 + 2.570 2.638 2.648 2.697 2.790 2.795 2.824 2.845 + 2.876 2.916 2.943 2.990 3.007 3.076 3.078 3.092 + 3.099 3.117 3.132 3.162 3.210 3.238 3.268 3.294 + 3.318 3.356 3.380 3.405 3.426 3.435 3.463 3.485 + 3.518 3.524 3.533 3.583 3.642 3.678 3.715 3.747 + 3.759 3.773 3.808 3.834 3.851 3.885 3.933 3.947 + 3.975 3.981 4.004 4.025 4.029 4.065 4.088 4.115 + 4.175 4.214 4.217 4.229 4.241 4.305 4.311 4.352 + 4.417 4.452 4.478 4.670 4.716 4.738 4.785 4.799 + 4.825 4.843 4.884 4.944 4.988 5.033 5.152 5.173 + 5.202 5.272 5.280 5.313 5.317 5.373 5.392 5.461 + 5.488 5.546 5.664 5.758 5.786 5.803 5.837 5.899 + 5.955 6.083 6.160 6.722 11.844 12.902 13.491 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.981 -0.825 -0.694 -0.565 -0.510 + -0.500 -0.450 -0.423 -0.403 -0.298 + -- Virtual -- + 0.067 0.103 0.108 0.129 0.150 0.161 0.166 0.229 + 0.254 0.291 0.308 0.356 0.363 0.376 0.448 0.464 + 0.474 0.476 0.502 0.505 0.523 0.534 0.559 0.582 + 0.595 0.613 0.622 0.655 0.731 0.801 0.827 0.866 + 0.897 0.983 0.996 1.016 1.029 1.053 1.090 1.121 + 1.126 1.137 1.153 1.173 1.208 1.228 1.257 1.282 + 1.306 1.323 1.361 1.383 1.404 1.433 1.469 1.521 + 1.538 1.562 1.610 1.635 1.692 1.753 1.848 1.857 + 2.226 2.293 2.323 2.364 2.413 2.439 2.502 2.546 + 2.570 2.638 2.648 2.697 2.790 2.795 2.824 2.845 + 2.876 2.916 2.943 2.990 3.007 3.076 3.078 3.092 + 3.099 3.117 3.132 3.162 3.210 3.238 3.268 3.294 + 3.318 3.356 3.380 3.405 3.426 3.435 3.463 3.485 + 3.518 3.524 3.533 3.583 3.642 3.678 3.715 3.747 + 3.759 3.773 3.808 3.834 3.851 3.885 3.933 3.947 + 3.975 3.981 4.004 4.025 4.029 4.065 4.088 4.115 + 4.175 4.214 4.217 4.229 4.241 4.305 4.311 4.352 + 4.417 4.452 4.478 4.670 4.716 4.738 4.785 4.799 + 4.825 4.843 4.884 4.944 4.988 5.033 5.152 5.173 + 5.202 5.272 5.280 5.313 5.317 5.373 5.392 5.461 + 5.488 5.546 5.664 5.758 5.786 5.803 5.837 5.899 + 5.955 6.083 6.160 6.722 11.844 12.902 13.491 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330584 0.000000 + 2 C -0.094091 0.000000 + 3 N -0.427179 0.000000 + 4 H 0.101242 0.000000 + 5 H 0.103283 0.000000 + 6 H 0.105332 0.000000 + 7 H 0.095880 0.000000 + 8 H 0.096343 0.000000 + 9 H 0.173529 0.000000 + 10 H 0.176245 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7375 Y -0.6011 Z 0.8988 + Tot 1.3089 + Quadrupole Moments (Debye-Ang) + XX -22.7691 XY 1.3858 YY -19.8336 + XZ -2.2559 YZ 0.5357 ZZ -20.4437 + Octopole Moments (Debye-Ang^2) + XXX -0.6634 XXY -1.0071 XYY -2.5072 + YYY -1.1980 XXZ 5.6804 XYZ -0.2559 + YYZ 0.1295 XZZ -1.7005 YZZ -0.3859 + ZZZ 3.8208 + Hexadecapole Moments (Debye-Ang^3) + XXXX -183.6792 XXXY 6.3921 XXYY -38.9561 + XYYY 3.0589 YYYY -62.3918 XXXZ -8.1707 + XXYZ -0.6952 XYYZ 1.1431 YYYZ -0.9581 + XXZZ -35.9867 XYZZ 0.1180 YYZZ -15.5453 + XZZZ -1.5584 YZZZ -1.2098 ZZZZ -38.7613 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000219 0.0009407 0.0011377 -0.0000082 0.0000572 -0.0000234 + 2 0.0000004 -0.0009777 -0.0019229 0.0000372 0.0001155 -0.0000476 + 3 0.0000496 -0.0015190 0.0007386 0.0001068 -0.0000257 -0.0000447 + 7 8 9 10 + 1 -0.0009627 -0.0000661 0.0000389 -0.0011360 + 2 0.0011959 -0.0000731 0.0000013 0.0016709 + 3 0.0012573 0.0000516 -0.0001233 -0.0004911 + Max gradient component = 1.923E-03 + RMS gradient = 7.749E-04 + Gradient time: CPU 6.01 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2465272184 -0.2594873040 -0.0687968393 + 2 C -0.0333235995 0.5585913766 0.0119706757 + 3 N -1.2507917996 -0.2434735081 -0.1341158277 + 4 H 2.1304090237 0.3748477413 -0.0103909200 + 5 H 1.2889160179 -0.8007839443 -1.0149928218 + 6 H 1.2913931431 -0.9883766620 0.7409592728 + 7 H -0.0219773650 1.3405784239 -0.7518693914 + 8 H -0.0672247802 1.0804772853 0.9688304340 + 9 H -1.0428886993 -1.1678832751 -0.4852230158 + 10 H -1.7370423064 -0.3460926007 0.7439861741 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149736260 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -130.000 -120.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.055745 0.070464 0.079180 0.082630 + 0.083677 0.104037 0.136162 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219169 0.302593 0.344455 0.347076 + 0.347600 0.347651 0.348689 0.363181 0.458953 0.461443 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01633340 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01373791 + Step Taken. Stepsize is 0.171933 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171930 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.238074 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2725147925 -0.2642372691 -0.0721119298 + 2 C -0.0177553643 0.5377248802 0.0039500307 + 3 N -1.2443633163 -0.2531956944 -0.1249434863 + 4 H 2.1481638738 0.3809927192 -0.0092278098 + 5 H 1.3257739524 -0.8040707861 -1.0185955730 + 6 H 1.3229749232 -0.9932935141 0.7371729737 + 7 H -0.0742235696 1.3532627792 -0.7218685186 + 8 H -0.0697163619 1.0642292652 0.9574894777 + 9 H -1.0749436884 -1.1846414032 -0.4780947972 + 10 H -1.7844283881 -0.2883734441 0.7265873733 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8524225277 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521094 + N ( 3) 2.517457 1.465174 + H ( 4) 1.089512 2.171623 3.453234 + H ( 5) 1.090912 2.156638 2.776271 1.760546 + H ( 6) 1.090418 2.163144 2.807528 1.768252 1.765938 + H ( 7) 2.202770 1.093208 2.075152 2.528274 2.588847 3.096335 + H ( 8) 2.150927 1.090479 2.070523 2.514030 3.056608 2.494299 + H ( 9) 2.553924 2.077633 1.010450 3.613789 2.490064 2.695089 + H ( 10) 3.159653 2.079850 1.008966 4.056446 3.603466 3.186374 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.704055 + H ( 9) 2.738946 2.851106 + H ( 10) 2.778092 2.196153 1.660700 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2583 shell pairs + There are 17729 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.19E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0800568851 3.48E-02 + 2 -134.9338324676 1.34E-02 + 3 -135.0969187551 3.96E-03 + 4 -135.1179997584 2.88E-03 + 5 -135.1476896405 2.74E-04 + 6 -135.1479596297 5.96E-05 + 7 -135.1479745932 9.89E-06 + 8 -135.1479750206 2.91E-06 + 9 -135.1479750531 8.48E-07 + 10 -135.1479750564 1.99E-07 + 11 -135.1479750565 3.36E-08 + 12 -135.1479750565 5.63E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.87 s wall 24.70 s + SCF energy in the final basis set = -135.1479750565 + Total energy in the final basis set = -135.1479750565 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.712 -10.555 -10.526 -0.978 -0.824 -0.694 -0.564 -0.509 + -0.500 -0.451 -0.424 -0.401 -0.292 + -- Virtual -- + 0.068 0.104 0.108 0.129 0.150 0.160 0.168 0.230 + 0.255 0.293 0.305 0.354 0.363 0.380 0.456 0.467 + 0.475 0.477 0.499 0.506 0.524 0.535 0.562 0.580 + 0.595 0.614 0.617 0.656 0.734 0.803 0.819 0.865 + 0.904 0.984 1.000 1.024 1.029 1.056 1.084 1.112 + 1.120 1.132 1.145 1.174 1.207 1.229 1.264 1.287 + 1.302 1.326 1.359 1.393 1.411 1.428 1.462 1.519 + 1.542 1.567 1.609 1.633 1.697 1.746 1.830 1.859 + 2.223 2.289 2.326 2.348 2.407 2.430 2.521 2.555 + 2.564 2.639 2.660 2.696 2.786 2.799 2.821 2.845 + 2.875 2.916 2.946 2.982 3.005 3.064 3.069 3.092 + 3.096 3.119 3.137 3.163 3.213 3.244 3.271 3.297 + 3.318 3.358 3.380 3.396 3.425 3.436 3.466 3.496 + 3.509 3.527 3.538 3.573 3.655 3.675 3.704 3.739 + 3.766 3.767 3.809 3.812 3.841 3.892 3.935 3.957 + 3.973 3.998 4.009 4.023 4.041 4.057 4.094 4.107 + 4.182 4.197 4.203 4.244 4.255 4.307 4.311 4.359 + 4.401 4.446 4.476 4.669 4.697 4.721 4.770 4.784 + 4.828 4.836 4.912 4.930 5.024 5.036 5.142 5.157 + 5.173 5.268 5.271 5.304 5.311 5.374 5.385 5.453 + 5.498 5.536 5.675 5.767 5.786 5.797 5.857 5.907 + 5.962 6.110 6.165 6.697 11.842 12.883 13.479 + + Beta MOs + -- Occupied -- +-14.712 -10.555 -10.526 -0.978 -0.824 -0.694 -0.564 -0.509 + -0.500 -0.451 -0.424 -0.401 -0.292 + -- Virtual -- + 0.068 0.104 0.108 0.129 0.150 0.160 0.168 0.230 + 0.255 0.293 0.305 0.354 0.363 0.380 0.456 0.467 + 0.475 0.477 0.499 0.506 0.524 0.535 0.562 0.580 + 0.595 0.614 0.617 0.656 0.734 0.803 0.819 0.865 + 0.904 0.984 1.000 1.024 1.029 1.056 1.084 1.112 + 1.120 1.132 1.145 1.174 1.207 1.229 1.264 1.287 + 1.302 1.326 1.359 1.393 1.411 1.428 1.462 1.519 + 1.542 1.567 1.609 1.633 1.697 1.746 1.830 1.859 + 2.223 2.289 2.326 2.348 2.407 2.430 2.521 2.555 + 2.564 2.639 2.660 2.696 2.786 2.799 2.821 2.845 + 2.875 2.916 2.946 2.982 3.005 3.064 3.069 3.092 + 3.096 3.119 3.137 3.163 3.213 3.244 3.271 3.297 + 3.318 3.358 3.380 3.396 3.425 3.436 3.466 3.496 + 3.509 3.527 3.538 3.573 3.655 3.675 3.704 3.739 + 3.766 3.767 3.809 3.812 3.841 3.892 3.935 3.957 + 3.973 3.998 4.009 4.023 4.041 4.057 4.094 4.107 + 4.182 4.197 4.203 4.244 4.255 4.307 4.311 4.359 + 4.401 4.446 4.476 4.669 4.697 4.721 4.770 4.784 + 4.828 4.836 4.912 4.930 5.024 5.036 5.142 5.157 + 5.173 5.268 5.271 5.304 5.311 5.374 5.385 5.453 + 5.498 5.536 5.675 5.767 5.786 5.797 5.857 5.907 + 5.962 6.110 6.165 6.697 11.842 12.883 13.479 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328784 0.000000 + 2 C -0.092791 0.000000 + 3 N -0.442060 0.000000 + 4 H 0.102572 0.000000 + 5 H 0.103774 0.000000 + 6 H 0.107275 0.000000 + 7 H 0.097930 0.000000 + 8 H 0.092589 0.000000 + 9 H 0.178679 0.000000 + 10 H 0.180816 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6257 Y -0.5560 Z 0.8718 + Tot 1.2086 + Quadrupole Moments (Debye-Ang) + XX -22.2347 XY 1.2042 YY -19.7871 + XZ -2.1904 YZ 0.6413 ZZ -20.6182 + Octopole Moments (Debye-Ang^2) + XXX -2.3167 XXY -0.7563 XYY -2.8139 + YYY -0.6966 XXZ 5.7544 XYZ -0.4020 + YYZ 0.0361 XZZ -1.8860 YZZ -0.2902 + ZZZ 3.7912 + Hexadecapole Moments (Debye-Ang^3) + XXXX -184.0076 XXXY 6.4774 XXYY -39.2898 + XYYY 3.1303 YYYY -61.5113 XXXZ -8.1140 + XXYZ -0.4621 XYYZ 1.5075 YYYZ -0.9259 + XXZZ -36.3895 XYZZ -0.0485 YYZZ -15.5653 + XZZZ -1.2323 YZZZ -1.1513 ZZZZ -38.6658 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0026253 0.0106905 0.0003697 0.0003866 -0.0001823 0.0006641 + 2 -0.0014232 -0.0074898 0.0000776 -0.0001282 0.0002924 -0.0005520 + 3 0.0033056 -0.0076271 0.0036630 0.0001527 -0.0000715 0.0000046 + 7 8 9 10 + 1 -0.0084194 -0.0030952 0.0005052 -0.0035446 + 2 0.0041234 0.0017486 -0.0006298 0.0039809 + 3 0.0055276 -0.0028840 -0.0029765 0.0009056 + Max gradient component = 1.069E-02 + RMS gradient = 3.835E-03 + Gradient time: CPU 5.92 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2725147925 -0.2642372691 -0.0721119298 + 2 C -0.0177553643 0.5377248802 0.0039500307 + 3 N -1.2443633163 -0.2531956944 -0.1249434863 + 4 H 2.1481638738 0.3809927192 -0.0092278098 + 5 H 1.3257739524 -0.8040707861 -1.0185955730 + 6 H 1.3229749232 -0.9932935141 0.7371729737 + 7 H -0.0742235696 1.3532627792 -0.7218685186 + 8 H -0.0697163619 1.0642292652 0.9574894777 + 9 H -1.0749436884 -1.1846414032 -0.4780947972 + 10 H -1.7844283881 -0.2883734441 0.7265873733 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147975057 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -120.149 -120.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.964914 0.045001 0.059051 0.070794 0.080968 0.082684 + 0.083681 0.124640 0.144376 0.160000 0.162620 0.233662 + 0.311080 0.344463 0.347077 0.347648 0.348638 0.349398 + 0.363199 0.459484 0.465963 1.042026 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002851 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00083882 + Step Taken. Stepsize is 0.075172 + + Maximum Tolerance Cnvgd? + Gradient 0.005613 0.000300 NO + Displacement 0.034619 0.001200 NO + Energy change 0.001761 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.091260 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2625904869 -0.2608615431 -0.0757950704 + 2 C -0.0211060072 0.5429060622 0.0069792052 + 3 N -1.2379676658 -0.2620000328 -0.1253536957 + 4 H 2.1393814594 0.3822684146 -0.0111565574 + 5 H 1.3143224653 -0.7986341964 -1.0236068977 + 6 H 1.3084431762 -0.9911920434 0.7320875550 + 7 H -0.0504684227 1.3562571692 -0.7230947510 + 8 H -0.0627283890 1.0648069291 0.9652985708 + 9 H -1.0581232426 -1.1965090282 -0.4612727989 + 10 H -1.7903470074 -0.2886441984 0.7162721806 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0029992676 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516829 + N ( 3) 2.501049 1.464970 + H ( 4) 1.089292 2.166527 3.440147 + H ( 5) 1.090973 2.155274 2.758445 1.760769 + H ( 6) 1.090027 2.155676 2.784086 1.768973 1.766232 + H ( 7) 2.181328 1.093348 2.094327 2.500191 2.568369 3.078102 + H ( 8) 2.144235 1.092011 2.081136 2.503719 3.053592 2.482263 + H ( 9) 2.531747 2.078516 1.009204 3.594326 2.470430 2.658364 + H ( 10) 3.154135 2.079612 1.007059 4.052412 3.595308 3.177471 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.713408 + H ( 9) 2.756907 2.852975 + H ( 10) 2.793681 2.208735 1.657402 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17777 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.04E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0876054915 3.49E-02 + 2 -134.9349414226 1.34E-02 + 3 -135.0974903787 3.96E-03 + 4 -135.1185305837 2.88E-03 + 5 -135.1482863818 2.71E-04 + 6 -135.1485493779 6.00E-05 + 7 -135.1485644945 9.88E-06 + 8 -135.1485649225 2.81E-06 + 9 -135.1485649530 8.37E-07 + 10 -135.1485649561 2.01E-07 + 11 -135.1485649563 3.30E-08 + 12 -135.1485649563 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.48 s + SCF energy in the final basis set = -135.1485649563 + Total energy in the final basis set = -135.1485649563 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.712 -10.555 -10.525 -0.978 -0.825 -0.694 -0.565 -0.511 + -0.501 -0.449 -0.424 -0.402 -0.292 + -- Virtual -- + 0.068 0.103 0.108 0.129 0.150 0.160 0.168 0.230 + 0.254 0.292 0.307 0.354 0.364 0.379 0.456 0.465 + 0.474 0.478 0.500 0.506 0.524 0.535 0.561 0.580 + 0.595 0.615 0.618 0.656 0.731 0.806 0.823 0.868 + 0.903 0.983 1.001 1.025 1.026 1.056 1.086 1.111 + 1.126 1.135 1.147 1.172 1.208 1.230 1.260 1.286 + 1.302 1.325 1.359 1.391 1.412 1.427 1.466 1.520 + 1.544 1.565 1.609 1.631 1.698 1.750 1.837 1.857 + 2.223 2.294 2.327 2.352 2.415 2.435 2.517 2.561 + 2.565 2.635 2.656 2.701 2.788 2.799 2.822 2.848 + 2.876 2.917 2.947 2.985 3.006 3.065 3.074 3.093 + 3.098 3.119 3.130 3.162 3.213 3.242 3.276 3.295 + 3.319 3.354 3.377 3.402 3.424 3.440 3.469 3.497 + 3.514 3.527 3.541 3.577 3.656 3.674 3.712 3.743 + 3.764 3.774 3.810 3.823 3.845 3.891 3.934 3.954 + 3.975 3.992 4.010 4.027 4.042 4.059 4.096 4.106 + 4.187 4.203 4.210 4.246 4.252 4.307 4.314 4.363 + 4.406 4.454 4.478 4.662 4.702 4.731 4.775 4.786 + 4.829 4.839 4.898 4.932 5.008 5.027 5.147 5.161 + 5.179 5.272 5.278 5.311 5.315 5.382 5.393 5.460 + 5.500 5.534 5.678 5.765 5.792 5.802 5.856 5.908 + 5.965 6.117 6.160 6.703 11.843 12.923 13.517 + + Beta MOs + -- Occupied -- +-14.712 -10.555 -10.525 -0.978 -0.825 -0.694 -0.565 -0.511 + -0.501 -0.449 -0.424 -0.402 -0.292 + -- Virtual -- + 0.068 0.103 0.108 0.129 0.150 0.160 0.168 0.230 + 0.254 0.292 0.307 0.354 0.364 0.379 0.456 0.465 + 0.474 0.478 0.500 0.506 0.524 0.535 0.561 0.580 + 0.595 0.615 0.618 0.656 0.731 0.806 0.823 0.868 + 0.903 0.983 1.001 1.025 1.026 1.056 1.086 1.111 + 1.126 1.135 1.147 1.172 1.208 1.230 1.260 1.286 + 1.302 1.325 1.359 1.391 1.412 1.427 1.466 1.520 + 1.544 1.565 1.609 1.631 1.698 1.750 1.837 1.857 + 2.223 2.294 2.327 2.352 2.415 2.435 2.517 2.561 + 2.565 2.635 2.656 2.701 2.788 2.799 2.822 2.848 + 2.876 2.917 2.947 2.985 3.006 3.065 3.074 3.093 + 3.098 3.119 3.130 3.162 3.213 3.242 3.276 3.295 + 3.319 3.354 3.377 3.402 3.424 3.440 3.469 3.497 + 3.514 3.527 3.541 3.577 3.656 3.674 3.712 3.743 + 3.764 3.774 3.810 3.823 3.845 3.891 3.934 3.954 + 3.975 3.992 4.010 4.027 4.042 4.059 4.096 4.106 + 4.187 4.203 4.210 4.246 4.252 4.307 4.314 4.363 + 4.406 4.454 4.478 4.662 4.702 4.731 4.775 4.786 + 4.829 4.839 4.898 4.932 5.008 5.027 5.147 5.161 + 5.179 5.272 5.278 5.311 5.315 5.382 5.393 5.460 + 5.500 5.534 5.678 5.765 5.792 5.802 5.856 5.908 + 5.965 6.117 6.160 6.703 11.843 12.923 13.517 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329574 0.000000 + 2 C -0.088904 0.000000 + 3 N -0.442265 0.000000 + 4 H 0.101891 0.000000 + 5 H 0.104046 0.000000 + 6 H 0.106640 0.000000 + 7 H 0.095248 0.000000 + 8 H 0.092562 0.000000 + 9 H 0.179376 0.000000 + 10 H 0.180980 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6117 Y -0.5391 Z 0.8863 + Tot 1.2043 + Quadrupole Moments (Debye-Ang) + XX -22.2142 XY 1.2086 YY -19.7599 + XZ -2.2395 YZ 0.6179 ZZ -20.6614 + Octopole Moments (Debye-Ang^2) + XXX -2.5307 XXY -0.6509 XYY -2.7679 + YYY -0.7841 XXZ 5.7920 XYZ -0.3576 + YYZ 0.0515 XZZ -1.7605 YZZ -0.2213 + ZZZ 3.8211 + Hexadecapole Moments (Debye-Ang^3) + XXXX -181.7711 XXXY 5.9326 XXYY -39.0687 + XYYY 2.9066 YYYY -61.7910 XXXZ -8.0736 + XXYZ -0.5422 XYYZ 1.4721 YYYZ -0.9923 + XXZZ -36.1905 XYZZ -0.1820 YYZZ -15.6588 + XZZZ -1.1103 YZZZ -1.2249 ZZZZ -38.7077 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001288 0.0086458 0.0002518 -0.0000471 0.0000036 0.0000025 + 2 -0.0002577 -0.0057094 -0.0033142 0.0000602 0.0001836 -0.0000841 + 3 0.0021731 -0.0073436 0.0048514 0.0001447 -0.0000570 -0.0000595 + 7 8 9 10 + 1 -0.0045701 -0.0017986 -0.0001039 -0.0025126 + 2 0.0038291 0.0019294 -0.0000107 0.0033738 + 3 0.0047157 -0.0014866 -0.0025226 -0.0004156 + Max gradient component = 8.646E-03 + RMS gradient = 3.119E-03 + Gradient time: CPU 6.04 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2625904869 -0.2608615431 -0.0757950704 + 2 C -0.0211060072 0.5429060622 0.0069792052 + 3 N -1.2379676658 -0.2620000328 -0.1253536957 + 4 H 2.1393814594 0.3822684146 -0.0111565574 + 5 H 1.3143224653 -0.7986341964 -1.0236068977 + 6 H 1.3084431762 -0.9911920434 0.7320875550 + 7 H -0.0504684227 1.3562571692 -0.7230947510 + 8 H -0.0627283890 1.0648069291 0.9652985708 + 9 H -1.0581232426 -1.1965090282 -0.4612727989 + 10 H -1.7903470074 -0.2886441984 0.7162721806 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148564956 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -120.000 -120.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.951965 0.035513 0.045048 0.069039 0.076742 0.082717 + 0.083680 0.107452 0.137702 0.159880 0.160000 0.164316 + 0.228137 0.323824 0.344441 0.347077 0.347626 0.348486 + 0.349206 0.380978 0.458912 0.464219 1.060947 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000007 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00076547 + Step Taken. Stepsize is 0.139263 + + Maximum Tolerance Cnvgd? + Gradient 0.002926 0.000300 NO + Displacement 0.061111 0.001200 NO + Energy change -0.000590 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.141716 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2521269633 -0.2569694932 -0.0803484063 + 2 C -0.0299990655 0.5492789051 0.0163907177 + 3 N -1.2308290631 -0.2676658408 -0.1311384388 + 4 H 2.1315272319 0.3827962796 -0.0161597045 + 5 H 1.2976464623 -0.7883221202 -1.0321346259 + 6 H 1.3011853658 -0.9935072846 0.7217369480 + 7 H -0.0246983937 1.3515062793 -0.7271340108 + 8 H -0.0589477057 1.0593950819 0.9823109630 + 9 H -1.0267142761 -1.2094762193 -0.4253867449 + 10 H -1.8073006659 -0.2786380551 0.6922210430 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1874895315 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517644 + N ( 3) 2.483498 1.459848 + H ( 4) 1.089388 2.168172 3.426625 + H ( 5) 1.091011 2.156670 2.734239 1.760421 + H ( 6) 1.090062 2.156329 2.768635 1.768664 1.765837 + H ( 7) 2.153093 1.093813 2.105156 2.468439 2.533868 3.058804 + H ( 8) 2.140322 1.092730 2.091451 2.500582 3.051622 2.476342 + H ( 9) 2.493880 2.069258 1.007597 3.560518 2.438886 2.604161 + H ( 10) 3.155540 2.073884 1.005167 4.056312 3.588019 3.189764 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.734562 + H ( 9) 2.766535 2.840064 + H ( 10) 2.801716 2.220636 1.650703 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17777 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 6.78E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0974200218 3.50E-02 + 2 -134.9358781480 1.34E-02 + 3 -135.0980124177 3.95E-03 + 4 -135.1190213166 2.88E-03 + 5 -135.1487642822 2.67E-04 + 6 -135.1490182600 6.01E-05 + 7 -135.1490333845 9.88E-06 + 8 -135.1490338149 2.65E-06 + 9 -135.1490338423 8.16E-07 + 10 -135.1490338452 2.06E-07 + 11 -135.1490338454 3.24E-08 + 12 -135.1490338454 4.91E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 26.05 s + SCF energy in the final basis set = -135.1490338454 + Total energy in the final basis set = -135.1490338454 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.525 -0.981 -0.825 -0.693 -0.566 -0.513 + -0.503 -0.447 -0.423 -0.404 -0.293 + -- Virtual -- + 0.068 0.103 0.107 0.130 0.150 0.159 0.168 0.231 + 0.253 0.291 0.309 0.355 0.365 0.380 0.456 0.465 + 0.474 0.479 0.500 0.506 0.523 0.536 0.562 0.577 + 0.596 0.617 0.621 0.657 0.728 0.808 0.829 0.871 + 0.904 0.980 1.004 1.023 1.029 1.055 1.090 1.107 + 1.128 1.139 1.150 1.169 1.208 1.231 1.256 1.287 + 1.300 1.324 1.361 1.389 1.409 1.429 1.471 1.523 + 1.548 1.565 1.610 1.630 1.701 1.756 1.844 1.855 + 2.223 2.297 2.328 2.351 2.424 2.440 2.507 2.566 + 2.571 2.631 2.650 2.707 2.792 2.798 2.825 2.853 + 2.879 2.919 2.946 2.989 3.007 3.069 3.076 3.093 + 3.101 3.120 3.125 3.161 3.213 3.240 3.282 3.295 + 3.321 3.348 3.374 3.407 3.424 3.444 3.474 3.493 + 3.520 3.528 3.542 3.580 3.656 3.675 3.717 3.746 + 3.761 3.779 3.809 3.837 3.855 3.889 3.931 3.944 + 3.976 3.986 4.009 4.031 4.041 4.061 4.095 4.107 + 4.189 4.209 4.224 4.246 4.251 4.304 4.317 4.369 + 4.409 4.461 4.485 4.655 4.714 4.743 4.784 4.789 + 4.828 4.841 4.876 4.942 4.986 5.023 5.159 5.170 + 5.187 5.277 5.285 5.312 5.326 5.382 5.400 5.467 + 5.496 5.542 5.679 5.764 5.797 5.807 5.853 5.910 + 5.970 6.121 6.167 6.712 11.846 13.006 13.526 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.525 -0.981 -0.825 -0.693 -0.566 -0.513 + -0.503 -0.447 -0.423 -0.404 -0.293 + -- Virtual -- + 0.068 0.103 0.107 0.130 0.150 0.159 0.168 0.231 + 0.253 0.291 0.309 0.355 0.365 0.380 0.456 0.465 + 0.474 0.479 0.500 0.506 0.523 0.536 0.562 0.577 + 0.596 0.617 0.621 0.657 0.728 0.808 0.829 0.871 + 0.904 0.980 1.004 1.023 1.029 1.055 1.090 1.107 + 1.128 1.139 1.150 1.169 1.208 1.231 1.256 1.287 + 1.300 1.324 1.361 1.389 1.409 1.429 1.471 1.523 + 1.548 1.565 1.610 1.630 1.701 1.756 1.844 1.855 + 2.223 2.297 2.328 2.351 2.424 2.440 2.507 2.566 + 2.571 2.631 2.650 2.707 2.792 2.798 2.825 2.853 + 2.879 2.919 2.946 2.989 3.007 3.069 3.076 3.093 + 3.101 3.120 3.125 3.161 3.213 3.240 3.282 3.295 + 3.321 3.348 3.374 3.407 3.424 3.444 3.474 3.493 + 3.520 3.528 3.542 3.580 3.656 3.675 3.717 3.746 + 3.761 3.779 3.809 3.837 3.855 3.889 3.931 3.944 + 3.976 3.986 4.009 4.031 4.041 4.061 4.095 4.107 + 4.189 4.209 4.224 4.246 4.251 4.304 4.317 4.369 + 4.409 4.461 4.485 4.655 4.714 4.743 4.784 4.789 + 4.828 4.841 4.876 4.942 4.986 5.023 5.159 5.170 + 5.187 5.277 5.285 5.312 5.326 5.382 5.400 5.467 + 5.496 5.542 5.679 5.764 5.797 5.807 5.853 5.910 + 5.970 6.121 6.167 6.712 11.846 13.006 13.526 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333091 0.000000 + 2 C -0.085198 0.000000 + 3 N -0.438622 0.000000 + 4 H 0.102028 0.000000 + 5 H 0.105105 0.000000 + 6 H 0.105817 0.000000 + 7 H 0.091644 0.000000 + 8 H 0.092791 0.000000 + 9 H 0.179417 0.000000 + 10 H 0.180108 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5876 Y -0.5225 Z 0.9276 + Tot 1.2160 + Quadrupole Moments (Debye-Ang) + XX -22.1304 XY 1.1614 YY -19.7668 + XZ -2.3325 YZ 0.5591 ZZ -20.7619 + Octopole Moments (Debye-Ang^2) + XXX -2.8512 XXY -0.4648 XYY -2.6703 + YYY -1.0395 XXZ 5.8911 XYZ -0.2871 + YYZ 0.1233 XZZ -1.5127 YZZ -0.0933 + ZZZ 3.8727 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.8804 XXXY 5.3818 XXYY -38.8905 + XYYY 2.8287 YYYY -62.0601 XXXZ -8.1611 + XXYZ -0.6974 XYYZ 1.3654 YYYZ -1.1906 + XXZZ -36.1499 XYZZ -0.3245 YYZZ -15.7824 + XZZZ -1.0528 YZZZ -1.3821 ZZZZ -38.8259 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010906 0.0011785 0.0019367 0.0000127 0.0002890 -0.0003157 + 2 0.0005777 -0.0034641 -0.0044561 0.0000694 0.0000257 0.0001775 + 3 0.0003811 -0.0049729 0.0056281 0.0001290 0.0000135 -0.0001074 + 7 8 9 10 + 1 -0.0004970 -0.0004239 -0.0001631 -0.0009265 + 2 0.0020450 0.0009765 0.0014791 0.0025693 + 3 0.0023080 0.0002657 -0.0017109 -0.0019342 + Max gradient component = 5.628E-03 + RMS gradient = 2.022E-03 + Gradient time: CPU 6.08 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2521269633 -0.2569694932 -0.0803484063 + 2 C -0.0299990655 0.5492789051 0.0163907177 + 3 N -1.2308290631 -0.2676658408 -0.1311384388 + 4 H 2.1315272319 0.3827962796 -0.0161597045 + 5 H 1.2976464623 -0.7883221202 -1.0321346259 + 6 H 1.3011853658 -0.9935072846 0.7217369480 + 7 H -0.0246983937 1.3515062793 -0.7271340108 + 8 H -0.0589477057 1.0593950819 0.9823109630 + 9 H -1.0267142761 -1.2094762193 -0.4253867449 + 10 H -1.8073006659 -0.2786380551 0.6922210430 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149033845 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -120.000 -120.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.937472 0.022138 0.045042 0.069775 0.078544 0.082741 + 0.083697 0.114766 0.141880 0.159852 0.160000 0.161070 + 0.165600 0.231697 0.329780 0.344436 0.347077 0.347647 + 0.348707 0.355770 0.381440 0.459959 0.474454 1.087392 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000070 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00017213 + Step Taken. Stepsize is 0.080973 + + Maximum Tolerance Cnvgd? + Gradient 0.001757 0.000300 NO + Displacement 0.049292 0.001200 NO + Energy change -0.000469 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.072592 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2504112614 -0.2559985581 -0.0813102171 + 2 C -0.0326373955 0.5523210636 0.0221189390 + 3 N -1.2300243182 -0.2678626820 -0.1386568412 + 4 H 2.1303548138 0.3829929033 -0.0185299360 + 5 H 1.2898161284 -0.7821668542 -1.0362498586 + 6 H 1.3045046276 -0.9972168830 0.7165489275 + 7 H -0.0180344170 1.3485747807 -0.7279788212 + 8 H -0.0575663232 1.0562546352 0.9904041048 + 9 H -1.0147211693 -1.2168086223 -0.4034901295 + 10 H -1.8181063550 -0.2716922504 0.6775015728 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1768191289 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519964 + N ( 3) 2.481127 1.460235 + H ( 4) 1.089290 2.169991 3.424937 + H ( 5) 1.091016 2.156359 2.723927 1.760641 + H ( 6) 1.090371 2.161307 2.772575 1.768431 1.766003 + H ( 7) 2.145178 1.094020 2.104540 2.459927 2.519040 3.055897 + H ( 8) 2.140417 1.091855 2.098267 2.501645 3.050010 2.479310 + H ( 9) 2.481488 2.067716 1.008459 3.549516 2.429031 2.584863 + H ( 10) 3.160988 2.072782 1.005967 4.062440 3.585626 3.206027 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743518 + H ( 9) 2.771258 2.833002 + H ( 10) 2.800161 2.227297 1.645362 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17778 function pairs ( 22264 Cartesian) + Smallest overlap matrix eigenvalue = 6.69E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0948343506 3.50E-02 + 2 -134.9355766760 1.34E-02 + 3 -135.0980673146 3.96E-03 + 4 -135.1191078280 2.88E-03 + 5 -135.1488885004 2.69E-04 + 6 -135.1491472087 6.01E-05 + 7 -135.1491623311 9.94E-06 + 8 -135.1491627686 2.62E-06 + 9 -135.1491627954 8.14E-07 + 10 -135.1491627983 2.11E-07 + 11 -135.1491627985 3.24E-08 + 12 -135.1491627984 4.84E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.37 s wall 25.50 s + SCF energy in the final basis set = -135.1491627984 + Total energy in the final basis set = -135.1491627984 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.525 -0.981 -0.825 -0.693 -0.565 -0.513 + -0.503 -0.446 -0.422 -0.405 -0.294 + -- Virtual -- + 0.068 0.103 0.108 0.131 0.150 0.158 0.167 0.231 + 0.252 0.291 0.310 0.355 0.365 0.381 0.455 0.464 + 0.474 0.479 0.499 0.506 0.522 0.536 0.561 0.574 + 0.596 0.617 0.622 0.657 0.725 0.808 0.830 0.872 + 0.905 0.977 1.005 1.021 1.031 1.055 1.092 1.104 + 1.127 1.139 1.151 1.167 1.208 1.231 1.256 1.288 + 1.298 1.324 1.361 1.389 1.405 1.430 1.471 1.524 + 1.548 1.564 1.610 1.630 1.700 1.758 1.845 1.853 + 2.222 2.297 2.329 2.347 2.425 2.441 2.501 2.568 + 2.573 2.628 2.648 2.709 2.793 2.797 2.826 2.852 + 2.881 2.918 2.945 2.990 3.008 3.072 3.075 3.093 + 3.101 3.119 3.124 3.160 3.212 3.239 3.283 3.296 + 3.322 3.344 3.371 3.407 3.424 3.441 3.474 3.489 + 3.518 3.529 3.542 3.580 3.655 3.674 3.715 3.746 + 3.759 3.778 3.808 3.840 3.862 3.888 3.927 3.939 + 3.974 3.985 4.009 4.031 4.040 4.060 4.092 4.108 + 4.187 4.211 4.226 4.246 4.248 4.301 4.315 4.368 + 4.409 4.462 4.488 4.653 4.721 4.745 4.785 4.791 + 4.829 4.840 4.869 4.945 4.978 5.023 5.164 5.174 + 5.190 5.278 5.285 5.311 5.327 5.379 5.399 5.468 + 5.492 5.545 5.671 5.759 5.793 5.806 5.852 5.904 + 5.966 6.113 6.166 6.717 11.834 13.010 13.510 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.525 -0.981 -0.825 -0.693 -0.565 -0.513 + -0.503 -0.446 -0.422 -0.405 -0.294 + -- Virtual -- + 0.068 0.103 0.108 0.131 0.150 0.158 0.167 0.231 + 0.252 0.291 0.310 0.355 0.365 0.381 0.455 0.464 + 0.474 0.479 0.499 0.506 0.522 0.536 0.561 0.574 + 0.596 0.617 0.622 0.657 0.725 0.808 0.830 0.872 + 0.905 0.977 1.005 1.021 1.031 1.055 1.092 1.104 + 1.127 1.139 1.151 1.167 1.208 1.231 1.256 1.288 + 1.298 1.324 1.361 1.389 1.405 1.430 1.471 1.524 + 1.548 1.564 1.610 1.630 1.700 1.758 1.845 1.853 + 2.222 2.297 2.329 2.347 2.425 2.441 2.501 2.568 + 2.573 2.628 2.648 2.709 2.793 2.797 2.826 2.852 + 2.881 2.918 2.945 2.990 3.008 3.072 3.075 3.093 + 3.101 3.119 3.124 3.160 3.212 3.239 3.283 3.296 + 3.322 3.344 3.371 3.407 3.424 3.441 3.474 3.489 + 3.518 3.529 3.542 3.580 3.655 3.674 3.715 3.746 + 3.759 3.778 3.808 3.840 3.862 3.888 3.927 3.939 + 3.974 3.985 4.009 4.031 4.040 4.060 4.092 4.108 + 4.187 4.211 4.226 4.246 4.248 4.301 4.315 4.368 + 4.409 4.462 4.488 4.653 4.721 4.745 4.785 4.791 + 4.829 4.840 4.869 4.945 4.978 5.023 5.164 5.174 + 5.190 5.278 5.285 5.311 5.327 5.379 5.399 5.468 + 5.492 5.545 5.671 5.759 5.793 5.806 5.852 5.904 + 5.966 6.113 6.166 6.717 11.834 13.010 13.510 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335089 0.000000 + 2 C -0.085223 0.000000 + 3 N -0.436304 0.000000 + 4 H 0.102582 0.000000 + 5 H 0.106041 0.000000 + 6 H 0.105630 0.000000 + 7 H 0.091178 0.000000 + 8 H 0.093485 0.000000 + 9 H 0.178909 0.000000 + 10 H 0.178791 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5879 Y -0.5140 Z 0.9611 + Tot 1.2384 + Quadrupole Moments (Debye-Ang) + XX -22.0924 XY 1.1282 YY -19.7603 + XZ -2.3813 YZ 0.5126 ZZ -20.8346 + Octopole Moments (Debye-Ang^2) + XXX -2.9675 XXY -0.3852 XYY -2.6334 + YYY -1.1722 XXZ 5.9725 XYZ -0.2498 + YYZ 0.1900 XZZ -1.3607 YZZ -0.0244 + ZZZ 3.9411 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.1901 XXXY 5.2084 XXYY -38.9013 + XYYY 2.8422 YYYY -62.1255 XXXZ -8.3279 + XXYZ -0.7923 XYYZ 1.2798 YYYZ -1.3409 + XXZZ -36.3129 XYZZ -0.3866 YYZZ -15.8419 + XZZZ -1.1732 YZZZ -1.4854 ZZZZ -38.9161 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004685 -0.0013304 0.0023999 0.0000088 0.0001661 -0.0001349 + 2 0.0004634 -0.0013896 -0.0035931 0.0000312 0.0000374 0.0000100 + 3 0.0000435 -0.0027879 0.0044951 0.0001240 -0.0000392 -0.0000547 + 7 8 9 10 + 1 0.0003146 0.0002108 -0.0003542 -0.0008122 + 2 0.0011521 0.0003303 0.0010848 0.0018736 + 3 0.0010152 0.0003459 -0.0014824 -0.0016596 + Max gradient component = 4.495E-03 + RMS gradient = 1.461E-03 + Gradient time: CPU 6.09 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2504112614 -0.2559985581 -0.0813102171 + 2 C -0.0326373955 0.5523210636 0.0221189390 + 3 N -1.2300243182 -0.2678626820 -0.1386568412 + 4 H 2.1303548138 0.3829929033 -0.0185299360 + 5 H 1.2898161284 -0.7821668542 -1.0362498586 + 6 H 1.3045046276 -0.9972168830 0.7165489275 + 7 H -0.0180344170 1.3485747807 -0.7279788212 + 8 H -0.0575663232 1.0562546352 0.9904041048 + 9 H -1.0147211693 -1.2168086223 -0.4034901295 + 10 H -1.8181063550 -0.2716922504 0.6775015728 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149162798 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -120.000 -120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010441 0.045048 0.072626 0.081381 0.082855 0.083675 + 0.120501 0.139145 0.159819 0.159993 0.160000 0.162974 + 0.166097 0.232039 0.323771 0.344946 0.347090 0.347651 + 0.348579 0.349444 0.383664 0.458585 0.463973 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00019007 + Step Taken. Stepsize is 0.121017 + + Maximum Tolerance Cnvgd? + Gradient 0.001501 0.000300 NO + Displacement 0.081731 0.001200 NO + Energy change -0.000129 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.101505 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2488277569 -0.2559996948 -0.0831088305 + 2 C -0.0342718850 0.5554870094 0.0280839684 + 3 N -1.2306059988 -0.2661504160 -0.1531998616 + 4 H 2.1294081930 0.3818379321 -0.0202437184 + 5 H 1.2813326638 -0.7742188445 -1.0425432055 + 6 H 1.3071512443 -1.0036916044 0.7086260845 + 7 H -0.0138078197 1.3466462915 -0.7267635851 + 8 H -0.0599471879 1.0507640992 0.9993280188 + 9 H -0.9964828687 -1.2249962462 -0.3684133709 + 10 H -1.8276072447 -0.2612809936 0.6585922409 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1487331641 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522242 + N ( 3) 2.480445 1.462589 + H ( 4) 1.089133 2.171175 3.424509 + H ( 5) 1.090927 2.155267 2.712729 1.760908 + H ( 6) 1.090545 2.166470 2.779734 1.768347 1.766329 + H ( 7) 2.139396 1.093685 2.100163 2.454262 2.505030 3.054401 + H ( 8) 2.142940 1.090538 2.105475 2.506046 3.049399 2.484805 + H ( 9) 2.462067 2.062324 1.010206 3.531902 2.417870 2.552591 + H ( 10) 3.164585 2.068986 1.007691 4.066004 3.580848 3.221861 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.751875 + H ( 9) 2.776222 2.815475 + H ( 10) 2.791865 2.227596 1.635315 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17778 function pairs ( 22264 Cartesian) + Smallest overlap matrix eigenvalue = 6.56E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0906724980 3.49E-02 + 2 -134.9349522934 1.34E-02 + 3 -135.0980960074 3.96E-03 + 4 -135.1191992268 2.88E-03 + 5 -135.1490101149 2.74E-04 + 6 -135.1492795035 6.03E-05 + 7 -135.1492946818 1.01E-05 + 8 -135.1492951370 2.63E-06 + 9 -135.1492951639 8.19E-07 + 10 -135.1492951669 2.16E-07 + 11 -135.1492951670 3.20E-08 + 12 -135.1492951670 4.76E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.19 s wall 25.80 s + SCF energy in the final basis set = -135.1492951670 + Total energy in the final basis set = -135.1492951670 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.981 -0.825 -0.693 -0.563 -0.514 + -0.503 -0.445 -0.421 -0.406 -0.296 + -- Virtual -- + 0.068 0.102 0.108 0.131 0.150 0.157 0.167 0.231 + 0.251 0.291 0.310 0.355 0.364 0.381 0.453 0.464 + 0.475 0.478 0.498 0.506 0.520 0.535 0.562 0.571 + 0.596 0.616 0.624 0.657 0.722 0.807 0.830 0.873 + 0.905 0.974 1.007 1.019 1.035 1.054 1.092 1.100 + 1.126 1.139 1.153 1.165 1.207 1.233 1.256 1.289 + 1.297 1.323 1.362 1.391 1.399 1.432 1.470 1.526 + 1.547 1.564 1.611 1.631 1.697 1.760 1.844 1.854 + 2.221 2.295 2.330 2.338 2.425 2.443 2.493 2.568 + 2.576 2.627 2.647 2.710 2.794 2.797 2.826 2.849 + 2.883 2.916 2.945 2.992 3.010 3.071 3.079 3.093 + 3.101 3.117 3.125 3.161 3.212 3.237 3.284 3.299 + 3.324 3.339 3.369 3.407 3.425 3.434 3.474 3.484 + 3.514 3.528 3.544 3.582 3.650 3.670 3.711 3.745 + 3.759 3.777 3.807 3.845 3.867 3.885 3.923 3.933 + 3.974 3.986 4.007 4.028 4.038 4.060 4.085 4.110 + 4.184 4.214 4.220 4.243 4.251 4.301 4.312 4.362 + 4.413 4.464 4.489 4.650 4.731 4.743 4.787 4.796 + 4.831 4.839 4.865 4.951 4.972 5.026 5.170 5.180 + 5.198 5.278 5.288 5.311 5.327 5.374 5.395 5.467 + 5.487 5.550 5.657 5.750 5.786 5.804 5.852 5.896 + 5.956 6.096 6.167 6.725 11.816 12.990 13.492 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.981 -0.825 -0.693 -0.563 -0.514 + -0.503 -0.445 -0.421 -0.406 -0.296 + -- Virtual -- + 0.068 0.102 0.108 0.131 0.150 0.157 0.167 0.231 + 0.251 0.291 0.310 0.355 0.364 0.381 0.453 0.464 + 0.475 0.478 0.498 0.506 0.520 0.535 0.562 0.571 + 0.596 0.616 0.624 0.657 0.722 0.807 0.830 0.873 + 0.905 0.974 1.007 1.019 1.035 1.054 1.092 1.100 + 1.126 1.139 1.153 1.165 1.207 1.233 1.256 1.289 + 1.297 1.323 1.362 1.391 1.399 1.432 1.470 1.526 + 1.547 1.564 1.611 1.631 1.697 1.760 1.844 1.854 + 2.221 2.295 2.330 2.338 2.425 2.443 2.493 2.568 + 2.576 2.627 2.647 2.710 2.794 2.797 2.826 2.849 + 2.883 2.916 2.945 2.992 3.010 3.071 3.079 3.093 + 3.101 3.117 3.125 3.161 3.212 3.237 3.284 3.299 + 3.324 3.339 3.369 3.407 3.425 3.434 3.474 3.484 + 3.514 3.528 3.544 3.582 3.650 3.670 3.711 3.745 + 3.759 3.777 3.807 3.845 3.867 3.885 3.923 3.933 + 3.974 3.986 4.007 4.028 4.038 4.060 4.085 4.110 + 4.184 4.214 4.220 4.243 4.251 4.301 4.312 4.362 + 4.413 4.464 4.489 4.650 4.731 4.743 4.787 4.796 + 4.831 4.839 4.865 4.951 4.972 5.026 5.170 5.180 + 5.198 5.278 5.288 5.311 5.327 5.374 5.395 5.467 + 5.487 5.550 5.657 5.750 5.786 5.804 5.852 5.896 + 5.956 6.096 6.167 6.725 11.816 12.990 13.492 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337535 0.000000 + 2 C -0.086691 0.000000 + 3 N -0.430854 0.000000 + 4 H 0.103562 0.000000 + 5 H 0.107768 0.000000 + 6 H 0.105330 0.000000 + 7 H 0.091568 0.000000 + 8 H 0.093994 0.000000 + 9 H 0.176923 0.000000 + 10 H 0.175935 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6104 Y -0.4994 Z 1.0232 + Tot 1.2919 + Quadrupole Moments (Debye-Ang) + XX -22.0844 XY 1.0587 YY -19.7471 + XZ -2.4682 YZ 0.4228 ZZ -20.9427 + Octopole Moments (Debye-Ang^2) + XXX -2.9479 XXY -0.2475 XYY -2.5715 + YYY -1.3036 XXZ 6.1186 XYZ -0.1741 + YYZ 0.3319 XZZ -1.1382 YZZ 0.0666 + ZZZ 4.1386 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.6723 XXXY 5.0059 XXYY -38.9541 + XYYY 2.8799 YYYY -62.1434 XXXZ -8.6064 + XXYZ -0.9322 XYYZ 1.1142 YYYZ -1.5999 + XXZZ -36.5862 XYZZ -0.4624 YYZZ -15.9304 + XZZZ -1.4478 YZZZ -1.6354 ZZZZ -39.0637 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003826 -0.0026695 0.0023243 -0.0000544 0.0000043 0.0000505 + 2 -0.0000780 0.0006308 -0.0013450 0.0000457 0.0001051 -0.0001210 + 3 -0.0001460 -0.0001103 0.0023707 0.0000738 -0.0000874 -0.0000846 + 7 8 9 10 + 1 0.0005039 0.0003864 -0.0003240 -0.0006041 + 2 0.0000159 -0.0004342 0.0002812 0.0008996 + 3 -0.0002281 0.0001150 -0.0010366 -0.0008665 + Max gradient component = 2.669E-03 + RMS gradient = 9.025E-04 + Gradient time: CPU 5.98 s wall 6.58 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2488277569 -0.2559996948 -0.0831088305 + 2 C -0.0342718850 0.5554870094 0.0280839684 + 3 N -1.2306059988 -0.2661504160 -0.1531998616 + 4 H 2.1294081930 0.3818379321 -0.0202437184 + 5 H 1.2813326638 -0.7742188445 -1.0425432055 + 6 H 1.3071512443 -1.0036916044 0.7086260845 + 7 H -0.0138078197 1.3466462915 -0.7267635851 + 8 H -0.0599471879 1.0507640992 0.9993280188 + 9 H -0.9964828687 -1.2249962462 -0.3684133709 + 10 H -1.8276072447 -0.2612809936 0.6585922409 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149295167 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -120.000 -120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.007212 0.045053 0.073204 0.079993 0.083096 0.083871 + 0.110067 0.137634 0.159812 0.159949 0.160087 0.162996 + 0.166475 0.229823 0.323916 0.344576 0.347060 0.347693 + 0.348792 0.348916 0.389126 0.459597 0.464555 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00010368 + Step Taken. Stepsize is 0.093681 + + Maximum Tolerance Cnvgd? + Gradient 0.001192 0.000300 NO + Displacement 0.064626 0.001200 NO + Energy change -0.000132 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.073793 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2475407897 -0.2564641412 -0.0850089011 + 2 C -0.0342205515 0.5570509964 0.0296787363 + 3 N -1.2328337102 -0.2647586908 -0.1664187100 + 4 H 2.1293997841 0.3792743312 -0.0198756798 + 5 H 1.2773244606 -0.7694045487 -1.0472582418 + 6 H 1.3054426735 -1.0083277474 0.7028640037 + 7 H -0.0134476527 1.3487718941 -0.7237748049 + 8 H -0.0634437250 1.0467207084 1.0032494538 + 9 H -0.9824604801 -1.2290471038 -0.3405671700 + 10 H -1.8293047353 -0.2554181654 0.6474690545 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1153315936 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522456 + N ( 3) 2.481724 1.466458 + H ( 4) 1.089073 2.171477 3.426495 + H ( 5) 1.090834 2.153933 2.707663 1.760969 + H ( 6) 1.090594 2.167553 2.784133 1.768247 1.766579 + H ( 7) 2.138901 1.093136 2.097863 2.455035 2.501481 3.054618 + H ( 8) 2.145059 1.090170 2.110823 2.510146 3.049681 2.487430 + H ( 9) 2.446249 2.055818 1.011369 3.517558 2.411910 2.524275 + H ( 10) 3.162832 2.064969 1.009098 4.064422 3.575951 3.224373 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.753952 + H ( 9) 2.780465 2.798134 + H ( 10) 2.784075 2.222703 1.625212 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17808 function pairs ( 22300 Cartesian) + Smallest overlap matrix eigenvalue = 6.49E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0869960634 3.49E-02 + 2 -134.9342861139 1.34E-02 + 3 -135.0980676873 3.96E-03 + 4 -135.1192468755 2.88E-03 + 5 -135.1490580626 2.79E-04 + 6 -135.1493380455 6.06E-05 + 7 -135.1493533602 1.04E-05 + 8 -135.1493538356 2.69E-06 + 9 -135.1493538635 8.34E-07 + 10 -135.1493538665 2.19E-07 + 11 -135.1493538667 3.15E-08 + 12 -135.1493538667 4.67E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.27 s wall 25.39 s + SCF energy in the final basis set = -135.1493538667 + Total energy in the final basis set = -135.1493538667 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.515 + -0.501 -0.445 -0.421 -0.407 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.131 0.149 0.157 0.167 0.231 + 0.251 0.290 0.310 0.356 0.364 0.381 0.451 0.464 + 0.475 0.478 0.498 0.505 0.520 0.535 0.562 0.570 + 0.597 0.616 0.626 0.656 0.719 0.806 0.830 0.873 + 0.906 0.972 1.008 1.017 1.038 1.053 1.089 1.099 + 1.125 1.138 1.154 1.164 1.207 1.234 1.256 1.288 + 1.299 1.323 1.362 1.392 1.397 1.432 1.469 1.527 + 1.543 1.564 1.611 1.633 1.695 1.761 1.842 1.856 + 2.219 2.293 2.329 2.334 2.423 2.445 2.488 2.566 + 2.580 2.628 2.648 2.712 2.794 2.797 2.826 2.845 + 2.883 2.912 2.945 2.993 3.011 3.069 3.083 3.093 + 3.101 3.115 3.126 3.163 3.213 3.236 3.286 3.301 + 3.324 3.335 3.369 3.407 3.424 3.428 3.473 3.483 + 3.510 3.527 3.546 3.586 3.644 3.664 3.707 3.743 + 3.761 3.777 3.805 3.848 3.868 3.883 3.919 3.930 + 3.976 3.985 4.007 4.024 4.038 4.060 4.078 4.112 + 4.182 4.213 4.214 4.239 4.256 4.301 4.311 4.355 + 4.419 4.466 4.489 4.649 4.736 4.742 4.789 4.800 + 4.829 4.843 4.866 4.953 4.971 5.029 5.167 5.186 + 5.208 5.278 5.291 5.310 5.326 5.372 5.389 5.467 + 5.482 5.555 5.645 5.740 5.781 5.803 5.853 5.891 + 5.942 6.084 6.167 6.732 11.801 12.949 13.486 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.515 + -0.501 -0.445 -0.421 -0.407 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.131 0.149 0.157 0.167 0.231 + 0.251 0.290 0.310 0.356 0.364 0.381 0.451 0.464 + 0.475 0.478 0.498 0.505 0.520 0.535 0.562 0.570 + 0.597 0.616 0.626 0.656 0.719 0.806 0.830 0.873 + 0.906 0.972 1.008 1.017 1.038 1.053 1.089 1.099 + 1.125 1.138 1.154 1.164 1.207 1.234 1.256 1.288 + 1.299 1.323 1.362 1.392 1.397 1.432 1.469 1.527 + 1.543 1.564 1.611 1.633 1.695 1.761 1.842 1.856 + 2.219 2.293 2.329 2.334 2.423 2.445 2.488 2.566 + 2.580 2.628 2.648 2.712 2.794 2.797 2.826 2.845 + 2.883 2.912 2.945 2.993 3.011 3.069 3.083 3.093 + 3.101 3.115 3.126 3.163 3.213 3.236 3.286 3.301 + 3.324 3.335 3.369 3.407 3.424 3.428 3.473 3.483 + 3.510 3.527 3.546 3.586 3.644 3.664 3.707 3.743 + 3.761 3.777 3.805 3.848 3.868 3.883 3.919 3.930 + 3.976 3.985 4.007 4.024 4.038 4.060 4.078 4.112 + 4.182 4.213 4.214 4.239 4.256 4.301 4.311 4.355 + 4.419 4.466 4.489 4.649 4.736 4.742 4.789 4.800 + 4.829 4.843 4.866 4.953 4.971 5.029 5.167 5.186 + 5.208 5.278 5.291 5.310 5.326 5.372 5.389 5.467 + 5.482 5.555 5.645 5.740 5.781 5.803 5.853 5.891 + 5.942 6.084 6.167 6.732 11.801 12.949 13.486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.338763 0.000000 + 2 C -0.088626 0.000000 + 3 N -0.425288 0.000000 + 4 H 0.104347 0.000000 + 5 H 0.109220 0.000000 + 6 H 0.104946 0.000000 + 7 H 0.092533 0.000000 + 8 H 0.093906 0.000000 + 9 H 0.174515 0.000000 + 10 H 0.173211 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6449 Y -0.4853 Z 1.0779 + Tot 1.3466 + Quadrupole Moments (Debye-Ang) + XX -22.1186 XY 0.9970 YY -19.7348 + XZ -2.5441 YZ 0.3387 ZZ -21.0231 + Octopole Moments (Debye-Ang^2) + XXX -2.7505 XXY -0.1328 XYY -2.5114 + YYY -1.3356 XXZ 6.2542 XYZ -0.0960 + YYZ 0.4712 XZZ -0.9716 YZZ 0.1243 + ZZZ 4.3710 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.6212 XXXY 4.8421 XXYY -39.0237 + XYYY 2.8747 YYYY -62.1359 XXXZ -8.8436 + XXYZ -1.0400 XYYZ 0.9602 YYYZ -1.8123 + XXZZ -36.7965 XYZZ -0.5165 YYZZ -16.0042 + XZZZ -1.7179 YZZZ -1.7364 ZZZZ -39.1962 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006440 -0.0018210 0.0009653 -0.0000449 -0.0000808 0.0000948 + 2 -0.0003576 0.0011146 0.0001327 0.0000365 0.0001764 -0.0001329 + 3 -0.0000688 0.0009795 0.0002378 0.0000248 -0.0001015 -0.0001179 + 7 8 9 10 + 1 0.0002578 0.0002360 -0.0000482 -0.0002031 + 2 -0.0004109 -0.0005914 -0.0000557 0.0000883 + 3 -0.0005413 -0.0000108 -0.0002332 -0.0001684 + Max gradient component = 1.821E-03 + RMS gradient = 5.239E-04 + Gradient time: CPU 6.16 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2475407897 -0.2564641412 -0.0850089011 + 2 C -0.0342205515 0.5570509964 0.0296787363 + 3 N -1.2328337102 -0.2647586908 -0.1664187100 + 4 H 2.1293997841 0.3792743312 -0.0198756798 + 5 H 1.2773244606 -0.7694045487 -1.0472582418 + 6 H 1.3054426735 -1.0083277474 0.7028640037 + 7 H -0.0134476527 1.3487718941 -0.7237748049 + 8 H -0.0634437250 1.0467207084 1.0032494538 + 9 H -0.9824604801 -1.2290471038 -0.3405671700 + 10 H -1.8293047353 -0.2554181654 0.6474690545 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149353867 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -120.000 -120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.009342 0.045067 0.060454 0.074874 0.082807 0.083719 + 0.105045 0.137414 0.159878 0.160051 0.160317 0.163025 + 0.163827 0.229230 0.325689 0.344202 0.347060 0.347805 + 0.348701 0.349333 0.379926 0.459637 0.465742 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002039 + Step Taken. Stepsize is 0.017134 + + Maximum Tolerance Cnvgd? + Gradient 0.000744 0.000300 NO + Displacement 0.009943 0.001200 NO + Energy change -0.000059 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.016015 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2475886076 -0.2566918860 -0.0853401824 + 2 C -0.0330927122 0.5565591892 0.0277001793 + 3 N -1.2341861573 -0.2643759107 -0.1673192747 + 4 H 2.1299187375 0.3783186755 -0.0189786872 + 5 H 1.2793210221 -0.7709987625 -1.0467967871 + 6 H 1.3031240678 -1.0075559318 0.7036351593 + 7 H -0.0157107138 1.3514601137 -0.7222011896 + 8 H -0.0639900857 1.0471958442 1.0012205267 + 9 H -0.9833764697 -1.2284815369 -0.3420360247 + 10 H -1.8255994430 -0.2570322618 0.6504740209 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1030736698 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521282 + N ( 3) 2.483140 1.467853 + H ( 4) 1.089105 2.170845 3.428157 + H ( 5) 1.090833 2.153923 2.710695 1.760925 + H ( 6) 1.090579 2.165368 2.783670 1.768165 1.766504 + H ( 7) 2.141885 1.092942 2.098452 2.458709 2.507449 3.055698 + H ( 8) 2.144989 1.090606 2.110702 2.510267 3.050359 2.485873 + H ( 9) 2.446931 2.055752 1.011401 3.518349 2.413665 2.523949 + H ( 10) 3.160049 2.064669 1.009262 4.061768 3.575671 3.217922 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.750740 + H ( 9) 2.781547 2.797913 + H ( 10) 2.783376 2.219753 1.624232 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17808 function pairs ( 22300 Cartesian) + Smallest overlap matrix eigenvalue = 6.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0863869428 3.49E-02 + 2 -134.9342036711 1.34E-02 + 3 -135.0980653586 3.96E-03 + 4 -135.1192625778 2.88E-03 + 5 -135.1490702472 2.80E-04 + 6 -135.1493515145 6.07E-05 + 7 -135.1493668831 1.04E-05 + 8 -135.1493673613 2.72E-06 + 9 -135.1493673898 8.40E-07 + 10 -135.1493673929 2.19E-07 + 11 -135.1493673930 3.14E-08 + 12 -135.1493673930 4.67E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.61 s + SCF energy in the final basis set = -135.1493673930 + Total energy in the final basis set = -135.1493673930 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.514 + -0.501 -0.445 -0.421 -0.407 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.131 0.149 0.157 0.167 0.231 + 0.251 0.290 0.309 0.356 0.364 0.380 0.451 0.464 + 0.475 0.478 0.498 0.505 0.520 0.535 0.562 0.570 + 0.597 0.616 0.625 0.656 0.719 0.805 0.829 0.873 + 0.906 0.972 1.009 1.017 1.038 1.053 1.089 1.100 + 1.125 1.138 1.153 1.165 1.207 1.235 1.256 1.288 + 1.299 1.323 1.362 1.393 1.397 1.432 1.468 1.527 + 1.542 1.564 1.610 1.633 1.694 1.760 1.842 1.856 + 2.219 2.292 2.328 2.335 2.422 2.445 2.488 2.565 + 2.580 2.628 2.649 2.712 2.794 2.797 2.826 2.843 + 2.882 2.912 2.946 2.993 3.011 3.069 3.082 3.093 + 3.101 3.115 3.125 3.164 3.214 3.236 3.286 3.301 + 3.323 3.336 3.369 3.407 3.424 3.428 3.473 3.482 + 3.510 3.527 3.545 3.586 3.642 3.662 3.707 3.742 + 3.761 3.777 3.804 3.847 3.865 3.883 3.920 3.931 + 3.977 3.985 4.007 4.024 4.037 4.060 4.078 4.112 + 4.182 4.213 4.214 4.238 4.256 4.301 4.312 4.354 + 4.420 4.465 4.488 4.649 4.734 4.741 4.788 4.800 + 4.829 4.844 4.867 4.953 4.972 5.029 5.166 5.186 + 5.209 5.277 5.291 5.310 5.326 5.373 5.389 5.466 + 5.482 5.555 5.644 5.739 5.780 5.803 5.855 5.891 + 5.939 6.082 6.165 6.733 11.798 12.932 13.490 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.514 + -0.501 -0.445 -0.421 -0.407 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.131 0.149 0.157 0.167 0.231 + 0.251 0.290 0.309 0.356 0.364 0.380 0.451 0.464 + 0.475 0.478 0.498 0.505 0.520 0.535 0.562 0.570 + 0.597 0.616 0.625 0.656 0.719 0.805 0.829 0.873 + 0.906 0.972 1.009 1.017 1.038 1.053 1.089 1.100 + 1.125 1.138 1.153 1.165 1.207 1.235 1.256 1.288 + 1.299 1.323 1.362 1.393 1.397 1.432 1.468 1.527 + 1.542 1.564 1.610 1.633 1.694 1.760 1.842 1.856 + 2.219 2.292 2.328 2.335 2.422 2.445 2.488 2.565 + 2.580 2.628 2.649 2.712 2.794 2.797 2.826 2.843 + 2.882 2.912 2.946 2.993 3.011 3.069 3.082 3.093 + 3.101 3.115 3.125 3.164 3.214 3.236 3.286 3.301 + 3.323 3.336 3.369 3.407 3.424 3.428 3.473 3.482 + 3.510 3.527 3.545 3.586 3.642 3.662 3.707 3.742 + 3.761 3.777 3.804 3.847 3.865 3.883 3.920 3.931 + 3.977 3.985 4.007 4.024 4.037 4.060 4.078 4.112 + 4.182 4.213 4.214 4.238 4.256 4.301 4.312 4.354 + 4.420 4.465 4.488 4.649 4.734 4.741 4.788 4.800 + 4.829 4.844 4.867 4.953 4.972 5.029 5.166 5.186 + 5.209 5.277 5.291 5.310 5.326 5.373 5.389 5.466 + 5.482 5.555 5.644 5.739 5.780 5.803 5.855 5.891 + 5.939 6.082 6.165 6.733 11.798 12.932 13.490 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.338366 0.000000 + 2 C -0.088989 0.000000 + 3 N -0.424986 0.000000 + 4 H 0.104352 0.000000 + 5 H 0.109206 0.000000 + 6 H 0.104942 0.000000 + 7 H 0.092956 0.000000 + 8 H 0.093633 0.000000 + 9 H 0.174247 0.000000 + 10 H 0.173007 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6573 Y -0.4865 Z 1.0804 + Tot 1.3550 + Quadrupole Moments (Debye-Ang) + XX -22.1486 XY 0.9970 YY -19.7270 + XZ -2.5488 YZ 0.3368 ZZ -21.0203 + Octopole Moments (Debye-Ang^2) + XXX -2.6218 XXY -0.1386 XYY -2.5118 + YYY -1.3045 XXZ 6.2704 XYZ -0.0885 + YYZ 0.4807 XZZ -0.9768 YZZ 0.1106 + ZZZ 4.4164 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.9111 XXXY 4.8484 XXYY -39.0407 + XYYY 2.8629 YYYY -62.1108 XXXZ -8.8686 + XXYZ -1.0325 XYYZ 0.9510 YYYZ -1.8071 + XXZZ -36.7983 XYZZ -0.5137 YYZZ -16.0046 + XZZZ -1.7477 YZZZ -1.7280 ZZZZ -39.1995 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003305 -0.0004381 0.0003420 -0.0000182 -0.0000281 0.0000209 + 2 -0.0001985 0.0004557 -0.0000994 0.0000239 0.0001491 -0.0000865 + 3 0.0000234 0.0003346 0.0000090 0.0000315 -0.0000811 -0.0001031 + 7 8 9 10 + 1 -0.0000578 0.0000623 -0.0000311 -0.0001825 + 2 -0.0000758 -0.0002625 0.0000132 0.0000809 + 3 -0.0000731 0.0000177 -0.0001040 -0.0000549 + Max gradient component = 4.557E-04 + RMS gradient = 1.807E-04 + Gradient time: CPU 6.12 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2475886076 -0.2566918860 -0.0853401824 + 2 C -0.0330927122 0.5565591892 0.0277001793 + 3 N -1.2341861573 -0.2643759107 -0.1673192747 + 4 H 2.1299187375 0.3783186755 -0.0189786872 + 5 H 1.2793210221 -0.7709987625 -1.0467967871 + 6 H 1.3031240678 -1.0075559318 0.7036351593 + 7 H -0.0157107138 1.3514601137 -0.7222011896 + 8 H -0.0639900857 1.0471958442 1.0012205267 + 9 H -0.9833764697 -1.2284815369 -0.3420360247 + 10 H -1.8255994430 -0.2570322618 0.6504740209 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149367393 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -120.000 -120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.009194 0.040817 0.048072 0.074717 0.082569 0.083648 + 0.106388 0.137619 0.158761 0.159938 0.160137 0.161843 + 0.163299 0.229683 0.321419 0.344241 0.347070 0.347432 + 0.348539 0.349080 0.370436 0.460223 0.463807 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000401 + Step Taken. Stepsize is 0.010865 + + Maximum Tolerance Cnvgd? + Gradient 0.000247 0.000300 YES + Displacement 0.005029 0.001200 NO + Energy change -0.000014 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.010834 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2473378720 -0.2567506956 -0.0855343848 + 2 C -0.0326343197 0.5561956469 0.0265072397 + 3 N -1.2346393541 -0.2642372872 -0.1671094480 + 4 H 2.1298976824 0.3779229385 -0.0186751283 + 5 H 1.2803582766 -0.7724330731 -1.0462221264 + 6 H 1.3017099445 -1.0066659020 0.7044384714 + 7 H -0.0166522542 1.3530162434 -0.7213133514 + 8 H -0.0641150061 1.0475435329 0.9999845732 + 9 H -0.9840603846 -1.2279666753 -0.3443411191 + 10 H -1.8232056035 -0.2582271956 0.6526230142 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1069141945 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520449 + N ( 3) 2.483329 1.468133 + H ( 4) 1.089125 2.170338 3.428485 + H ( 5) 1.090844 2.154055 2.712253 1.760934 + H ( 6) 1.090590 2.163932 2.782780 1.768014 1.766390 + H ( 7) 2.143184 1.092893 2.099082 2.460119 2.511043 3.055969 + H ( 8) 2.144631 1.090904 2.110214 2.509930 3.050719 2.484472 + H ( 9) 2.447321 2.055718 1.011422 3.518760 2.414071 2.524611 + H ( 10) 3.158024 2.064328 1.009162 4.059847 3.575275 3.213712 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.748838 + H ( 9) 2.781988 2.798474 + H ( 10) 2.783423 2.218129 1.624345 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17808 function pairs ( 22300 Cartesian) + Smallest overlap matrix eigenvalue = 6.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0868766606 3.49E-02 + 2 -134.9342203619 1.34E-02 + 3 -135.0980562598 3.96E-03 + 4 -135.1192648222 2.88E-03 + 5 -135.1490727461 2.80E-04 + 6 -135.1493535517 6.08E-05 + 7 -135.1493689471 1.04E-05 + 8 -135.1493694256 2.73E-06 + 9 -135.1493694544 8.42E-07 + 10 -135.1493694575 2.18E-07 + 11 -135.1493694576 3.14E-08 + 12 -135.1493694576 4.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.27 s wall 25.37 s + SCF energy in the final basis set = -135.1493694576 + Total energy in the final basis set = -135.1493694576 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.514 + -0.501 -0.445 -0.421 -0.406 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.131 0.149 0.157 0.167 0.231 + 0.251 0.290 0.309 0.356 0.364 0.380 0.451 0.464 + 0.475 0.478 0.498 0.505 0.519 0.535 0.562 0.570 + 0.597 0.616 0.625 0.656 0.720 0.805 0.829 0.873 + 0.906 0.973 1.009 1.017 1.037 1.053 1.089 1.100 + 1.125 1.137 1.153 1.165 1.208 1.235 1.256 1.288 + 1.299 1.323 1.362 1.393 1.397 1.432 1.468 1.527 + 1.542 1.564 1.610 1.633 1.694 1.760 1.842 1.857 + 2.219 2.293 2.328 2.336 2.421 2.445 2.489 2.565 + 2.579 2.628 2.649 2.712 2.794 2.797 2.825 2.843 + 2.882 2.912 2.946 2.993 3.010 3.069 3.082 3.094 + 3.101 3.115 3.125 3.164 3.214 3.237 3.286 3.301 + 3.323 3.336 3.369 3.407 3.423 3.428 3.474 3.482 + 3.510 3.527 3.545 3.586 3.642 3.662 3.707 3.742 + 3.761 3.777 3.804 3.846 3.864 3.883 3.921 3.931 + 3.977 3.985 4.007 4.025 4.037 4.060 4.078 4.112 + 4.183 4.213 4.214 4.238 4.255 4.301 4.313 4.354 + 4.420 4.464 4.488 4.649 4.733 4.740 4.787 4.801 + 4.829 4.844 4.868 4.953 4.973 5.029 5.166 5.186 + 5.209 5.277 5.292 5.310 5.326 5.374 5.389 5.467 + 5.482 5.555 5.644 5.740 5.781 5.804 5.856 5.891 + 5.938 6.082 6.165 6.733 11.798 12.928 13.494 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.514 + -0.501 -0.445 -0.421 -0.406 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.131 0.149 0.157 0.167 0.231 + 0.251 0.290 0.309 0.356 0.364 0.380 0.451 0.464 + 0.475 0.478 0.498 0.505 0.519 0.535 0.562 0.570 + 0.597 0.616 0.625 0.656 0.720 0.805 0.829 0.873 + 0.906 0.973 1.009 1.017 1.037 1.053 1.089 1.100 + 1.125 1.137 1.153 1.165 1.208 1.235 1.256 1.288 + 1.299 1.323 1.362 1.393 1.397 1.432 1.468 1.527 + 1.542 1.564 1.610 1.633 1.694 1.760 1.842 1.857 + 2.219 2.293 2.328 2.336 2.421 2.445 2.489 2.565 + 2.579 2.628 2.649 2.712 2.794 2.797 2.825 2.843 + 2.882 2.912 2.946 2.993 3.010 3.069 3.082 3.094 + 3.101 3.115 3.125 3.164 3.214 3.237 3.286 3.301 + 3.323 3.336 3.369 3.407 3.423 3.428 3.474 3.482 + 3.510 3.527 3.545 3.586 3.642 3.662 3.707 3.742 + 3.761 3.777 3.804 3.846 3.864 3.883 3.921 3.931 + 3.977 3.985 4.007 4.025 4.037 4.060 4.078 4.112 + 4.183 4.213 4.214 4.238 4.255 4.301 4.313 4.354 + 4.420 4.464 4.488 4.649 4.733 4.740 4.787 4.801 + 4.829 4.844 4.868 4.953 4.973 5.029 5.166 5.186 + 5.209 5.277 5.292 5.310 5.326 5.374 5.389 5.467 + 5.482 5.555 5.644 5.740 5.781 5.804 5.856 5.891 + 5.938 6.082 6.165 6.733 11.798 12.928 13.494 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.338112 0.000000 + 2 C -0.088988 0.000000 + 3 N -0.425005 0.000000 + 4 H 0.104303 0.000000 + 5 H 0.109106 0.000000 + 6 H 0.104944 0.000000 + 7 H 0.093034 0.000000 + 8 H 0.093448 0.000000 + 9 H 0.174231 0.000000 + 10 H 0.173039 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6621 Y -0.4881 Z 1.0790 + Tot 1.3568 + Quadrupole Moments (Debye-Ang) + XX -22.1638 XY 0.9997 YY -19.7236 + XZ -2.5476 YZ 0.3406 ZZ -21.0149 + Octopole Moments (Debye-Ang^2) + XXX -2.5583 XXY -0.1462 XYY -2.5126 + YYY -1.2869 XXZ 6.2721 XYZ -0.0877 + YYZ 0.4786 XZZ -0.9871 YZZ 0.0992 + ZZZ 4.4318 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.0133 XXXY 4.8547 XXYY -39.0381 + XYYY 2.8568 YYYY -62.1007 XXXZ -8.8655 + XXYZ -1.0230 XYYZ 0.9527 YYYZ -1.7928 + XXZZ -36.7781 XYZZ -0.5091 YYZZ -16.0023 + XZZZ -1.7469 YZZZ -1.7190 ZZZZ -39.1952 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000202 0.0001768 0.0001087 -0.0000090 0.0000199 -0.0000197 + 2 -0.0000293 -0.0000603 -0.0002040 0.0000166 0.0001102 -0.0000589 + 3 0.0000164 -0.0001052 0.0001269 0.0000510 -0.0000609 -0.0000857 + 7 8 9 10 + 1 -0.0001625 -0.0000225 0.0000118 -0.0001238 + 2 0.0001404 -0.0000701 0.0000133 0.0001421 + 3 0.0002051 0.0000561 -0.0001036 -0.0000999 + Max gradient component = 2.051E-04 + RMS gradient = 1.001E-04 + Gradient time: CPU 6.18 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2473378720 -0.2567506956 -0.0855343848 + 2 C -0.0326343197 0.5561956469 0.0265072397 + 3 N -1.2346393541 -0.2642372872 -0.1671094480 + 4 H 2.1298976824 0.3779229385 -0.0186751283 + 5 H 1.2803582766 -0.7724330731 -1.0462221264 + 6 H 1.3017099445 -1.0066659020 0.7044384714 + 7 H -0.0166522542 1.3530162434 -0.7213133514 + 8 H -0.0641150061 1.0475435329 0.9999845732 + 9 H -0.9840603846 -1.2279666753 -0.3443411191 + 10 H -1.8232056035 -0.2582271956 0.6526230142 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149369458 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -120.000 -120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.009475 0.035778 0.051467 0.074711 0.082411 0.083621 + 0.107574 0.137578 0.158388 0.159942 0.160164 0.162311 + 0.163432 0.229649 0.319801 0.344404 0.346671 0.347076 + 0.348480 0.348945 0.370616 0.460198 0.463110 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001605 + + Maximum Tolerance Cnvgd? + Gradient 0.000044 0.000300 YES + Displacement 0.000865 0.001200 YES + Energy change -0.000002 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520449 + N ( 3) 2.483329 1.468133 + H ( 4) 1.089125 2.170338 3.428485 + H ( 5) 1.090844 2.154055 2.712253 1.760934 + H ( 6) 1.090590 2.163932 2.782780 1.768014 1.766390 + H ( 7) 2.143184 1.092893 2.099082 2.460119 2.511043 3.055969 + H ( 8) 2.144631 1.090904 2.110214 2.509930 3.050719 2.484472 + H ( 9) 2.447321 2.055718 1.011422 3.518760 2.414071 2.524611 + H ( 10) 3.158024 2.064328 1.009162 4.059847 3.575275 3.213712 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.748838 + H ( 9) 2.781988 2.798474 + H ( 10) 2.783423 2.218129 1.624345 + + Final energy is -135.149369457613 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2473378720 -0.2567506956 -0.0855343848 + 2 C -0.0326343197 0.5561956469 0.0265072397 + 3 N -1.2346393541 -0.2642372872 -0.1671094480 + 4 H 2.1298976824 0.3779229385 -0.0186751283 + 5 H 1.2803582766 -0.7724330731 -1.0462221264 + 6 H 1.3017099445 -1.0066659020 0.7044384714 + 7 H -0.0166522542 1.3530162434 -0.7213133514 + 8 H -0.0641150061 1.0475435329 0.9999845732 + 9 H -0.9840603846 -1.2279666753 -0.3443411191 + 10 H -1.8232056035 -0.2582271956 0.6526230142 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090904 +H 1 1.092893 2 106.417751 +N 1 1.468133 2 110.227929 3 118.313294 0 +H 4 1.009162 1 111.533781 2 3.420101 0 +H 4 1.011422 1 110.655357 2 122.420015 0 +C 1 1.520449 2 109.321655 3 -117.688347 0 +H 7 1.089125 1 111.473775 2 61.799508 0 +H 7 1.090590 1 110.869964 2 -59.078301 0 +H 7 1.090844 1 110.068373 2 -178.684532 0 +$end + +PES scan, value: -120.0000 energy: -135.1493694576 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520449 + N ( 3) 2.483329 1.468133 + H ( 4) 1.089125 2.170338 3.428485 + H ( 5) 1.090844 2.154055 2.712253 1.760934 + H ( 6) 1.090590 2.163932 2.782780 1.768014 1.766390 + H ( 7) 2.143184 1.092893 2.099082 2.460119 2.511043 3.055969 + H ( 8) 2.144631 1.090904 2.110214 2.509930 3.050719 2.484472 + H ( 9) 2.447321 2.055718 1.011422 3.518760 2.414071 2.524611 + H ( 10) 3.158024 2.064328 1.009162 4.059847 3.575275 3.213712 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.748838 + H ( 9) 2.781988 2.798474 + H ( 10) 2.783423 2.218129 1.624345 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0868766572 3.49E-02 + 2 -134.9342203585 1.34E-02 + 3 -135.0980562564 3.96E-03 + 4 -135.1192648188 2.88E-03 + 5 -135.1490727428 2.80E-04 + 6 -135.1493535483 6.08E-05 + 7 -135.1493689437 1.04E-05 + 8 -135.1493694222 2.73E-06 + 9 -135.1493694510 8.42E-07 + 10 -135.1493694541 2.18E-07 + 11 -135.1493694542 3.14E-08 + 12 -135.1493694542 4.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 24.40 s + SCF energy in the final basis set = -135.1493694542 + Total energy in the final basis set = -135.1493694542 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.514 + -0.501 -0.445 -0.421 -0.406 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.131 0.149 0.157 0.167 0.231 + 0.251 0.290 0.309 0.356 0.364 0.380 0.451 0.464 + 0.475 0.478 0.498 0.505 0.519 0.535 0.562 0.570 + 0.597 0.616 0.625 0.656 0.720 0.805 0.829 0.873 + 0.906 0.973 1.009 1.017 1.037 1.053 1.089 1.100 + 1.125 1.137 1.153 1.165 1.208 1.235 1.256 1.288 + 1.299 1.323 1.362 1.393 1.397 1.432 1.468 1.527 + 1.542 1.564 1.610 1.633 1.694 1.760 1.842 1.857 + 2.219 2.293 2.328 2.336 2.421 2.445 2.489 2.565 + 2.579 2.628 2.649 2.712 2.794 2.797 2.825 2.843 + 2.882 2.912 2.946 2.993 3.010 3.069 3.082 3.094 + 3.101 3.115 3.125 3.164 3.214 3.237 3.286 3.301 + 3.323 3.336 3.369 3.407 3.423 3.428 3.474 3.482 + 3.510 3.527 3.545 3.586 3.642 3.662 3.707 3.742 + 3.761 3.777 3.804 3.846 3.864 3.883 3.921 3.931 + 3.977 3.985 4.007 4.025 4.037 4.060 4.078 4.112 + 4.183 4.213 4.214 4.238 4.255 4.301 4.313 4.354 + 4.420 4.464 4.488 4.649 4.733 4.740 4.787 4.801 + 4.829 4.844 4.868 4.953 4.973 5.029 5.166 5.186 + 5.209 5.277 5.292 5.310 5.326 5.374 5.389 5.467 + 5.482 5.555 5.644 5.740 5.781 5.804 5.856 5.891 + 5.938 6.082 6.165 6.733 11.798 12.928 13.494 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.514 + -0.501 -0.445 -0.421 -0.406 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.131 0.149 0.157 0.167 0.231 + 0.251 0.290 0.309 0.356 0.364 0.380 0.451 0.464 + 0.475 0.478 0.498 0.505 0.519 0.535 0.562 0.570 + 0.597 0.616 0.625 0.656 0.720 0.805 0.829 0.873 + 0.906 0.973 1.009 1.017 1.037 1.053 1.089 1.100 + 1.125 1.137 1.153 1.165 1.208 1.235 1.256 1.288 + 1.299 1.323 1.362 1.393 1.397 1.432 1.468 1.527 + 1.542 1.564 1.610 1.633 1.694 1.760 1.842 1.857 + 2.219 2.293 2.328 2.336 2.421 2.445 2.489 2.565 + 2.579 2.628 2.649 2.712 2.794 2.797 2.825 2.843 + 2.882 2.912 2.946 2.993 3.010 3.069 3.082 3.094 + 3.101 3.115 3.125 3.164 3.214 3.237 3.286 3.301 + 3.323 3.336 3.369 3.407 3.423 3.428 3.474 3.482 + 3.510 3.527 3.545 3.586 3.642 3.662 3.707 3.742 + 3.761 3.777 3.804 3.846 3.864 3.883 3.921 3.931 + 3.977 3.985 4.007 4.025 4.037 4.060 4.078 4.112 + 4.183 4.213 4.214 4.238 4.255 4.301 4.313 4.354 + 4.420 4.464 4.488 4.649 4.733 4.740 4.787 4.801 + 4.829 4.844 4.868 4.953 4.973 5.029 5.166 5.186 + 5.209 5.277 5.292 5.310 5.326 5.374 5.389 5.467 + 5.482 5.555 5.644 5.740 5.781 5.804 5.856 5.891 + 5.938 6.082 6.165 6.733 11.798 12.928 13.494 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.338112 0.000000 + 2 C -0.088988 0.000000 + 3 N -0.425005 0.000000 + 4 H 0.104303 0.000000 + 5 H 0.109106 0.000000 + 6 H 0.104944 0.000000 + 7 H 0.093034 0.000000 + 8 H 0.093448 0.000000 + 9 H 0.174231 0.000000 + 10 H 0.173039 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6621 Y -0.4881 Z 1.0790 + Tot 1.3568 + Quadrupole Moments (Debye-Ang) + XX -22.1638 XY 0.9997 YY -19.7236 + XZ -2.5476 YZ 0.3406 ZZ -21.0149 + Octopole Moments (Debye-Ang^2) + XXX -2.5583 XXY -0.1462 XYY -2.5126 + YYY -1.2869 XXZ 6.2721 XYZ -0.0877 + YYZ 0.4786 XZZ -0.9871 YZZ 0.0992 + ZZZ 4.4318 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.0133 XXXY 4.8547 XXYY -39.0381 + XYYY 2.8568 YYYY -62.1007 XXXZ -8.8655 + XXYZ -1.0230 XYYZ 0.9527 YYYZ -1.7928 + XXZZ -36.7781 XYZZ -0.5091 YYZZ -16.0023 + XZZZ -1.7469 YZZZ -1.7190 ZZZZ -39.1952 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000202 0.0001768 0.0001087 -0.0000090 0.0000199 -0.0000197 + 2 -0.0000293 -0.0000603 -0.0002040 0.0000166 0.0001102 -0.0000589 + 3 0.0000164 -0.0001052 0.0001269 0.0000510 -0.0000609 -0.0000857 + 7 8 9 10 + 1 -0.0001625 -0.0000225 0.0000118 -0.0001238 + 2 0.0001404 -0.0000701 0.0000133 0.0001421 + 3 0.0002051 0.0000561 -0.0001036 -0.0000999 + Max gradient component = 2.051E-04 + RMS gradient = 1.001E-04 + Gradient time: CPU 6.04 s wall 6.58 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2473378720 -0.2567506956 -0.0855343848 + 2 C -0.0326343197 0.5561956469 0.0265072397 + 3 N -1.2346393541 -0.2642372872 -0.1671094480 + 4 H 2.1298976824 0.3779229385 -0.0186751283 + 5 H 1.2803582766 -0.7724330731 -1.0462221264 + 6 H 1.3017099445 -1.0066659020 0.7044384714 + 7 H -0.0166522542 1.3530162434 -0.7213133514 + 8 H -0.0641150061 1.0475435329 0.9999845732 + 9 H -0.9840603846 -1.2279666753 -0.3443411191 + 10 H -1.8232056035 -0.2582271956 0.6526230142 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149369454 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -120.000 -110.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056305 0.071614 0.079472 0.082621 + 0.083764 0.102486 0.135188 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219179 0.303234 0.344805 0.347084 + 0.347153 0.347446 0.349140 0.359646 0.457352 0.461132 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01575327 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01428219 + Step Taken. Stepsize is 0.171946 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171943 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.235521 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2728536704 -0.2613844093 -0.0887170276 + 2 C -0.0171903903 0.5359857328 0.0193944183 + 3 N -1.2301115081 -0.2728562040 -0.1537337258 + 4 H 2.1474910794 0.3839501548 -0.0197851011 + 5 H 1.3147756066 -0.7772099559 -1.0489826241 + 6 H 1.3342142982 -1.0101402674 0.7018580212 + 7 H -0.0717572287 1.3645948294 -0.6911501296 + 8 H -0.0645602542 1.0331457315 0.9892989693 + 9 H -1.0168597803 -1.2446798236 -0.3355001675 + 10 H -1.8648586400 -0.2030082554 0.6276751074 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8965428732 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520428 + N ( 3) 2.503836 1.468120 + H ( 4) 1.089128 2.170368 3.443477 + H ( 5) 1.090845 2.154077 2.744502 1.760953 + H ( 6) 1.090600 2.163922 2.802034 1.767958 1.766374 + H ( 7) 2.194245 1.092906 2.076499 2.517431 2.576402 3.091374 + H ( 8) 2.150954 1.090929 2.090616 2.516521 3.055249 2.492832 + H ( 9) 2.504109 2.072694 1.011413 3.572846 2.482762 2.580440 + H ( 10) 3.218985 2.080864 1.009149 4.106419 3.640187 3.300156 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.712840 + H ( 9) 2.797860 2.801867 + H ( 10) 2.722479 2.213577 1.652843 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2585 shell pairs + There are 17733 function pairs ( 22206 Cartesian) + Smallest overlap matrix eigenvalue = 6.70E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0793540565 3.48E-02 + 2 -134.9338017435 1.34E-02 + 3 -135.0971634931 3.95E-03 + 4 -135.1180723880 2.88E-03 + 5 -135.1478287832 2.75E-04 + 6 -135.1480990446 6.03E-05 + 7 -135.1481141773 1.04E-05 + 8 -135.1481146479 2.79E-06 + 9 -135.1481146777 8.48E-07 + 10 -135.1481146808 2.08E-07 + 11 -135.1481146810 3.04E-08 + 12 -135.1481146810 4.71E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.41 s + SCF energy in the final basis set = -135.1481146810 + Total energy in the final basis set = -135.1481146810 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.527 -0.978 -0.825 -0.694 -0.562 -0.513 + -0.501 -0.445 -0.424 -0.405 -0.293 + -- Virtual -- + 0.068 0.103 0.108 0.131 0.149 0.156 0.168 0.231 + 0.252 0.292 0.306 0.353 0.364 0.382 0.457 0.467 + 0.474 0.480 0.498 0.507 0.521 0.535 0.563 0.571 + 0.596 0.609 0.627 0.657 0.722 0.806 0.820 0.870 + 0.912 0.974 1.011 1.020 1.037 1.056 1.086 1.091 + 1.123 1.128 1.145 1.168 1.207 1.234 1.269 1.293 + 1.300 1.325 1.358 1.397 1.406 1.430 1.459 1.521 + 1.546 1.568 1.609 1.632 1.699 1.756 1.831 1.860 + 2.215 2.290 2.319 2.330 2.415 2.433 2.507 2.568 + 2.574 2.628 2.664 2.708 2.791 2.799 2.823 2.844 + 2.880 2.913 2.954 2.981 3.008 3.061 3.072 3.090 + 3.099 3.118 3.134 3.160 3.219 3.247 3.289 3.302 + 3.319 3.344 3.369 3.399 3.420 3.432 3.473 3.489 + 3.514 3.526 3.538 3.577 3.640 3.673 3.707 3.732 + 3.761 3.771 3.806 3.826 3.845 3.887 3.921 3.943 + 3.976 4.001 4.013 4.033 4.042 4.059 4.092 4.107 + 4.178 4.204 4.217 4.233 4.252 4.295 4.313 4.368 + 4.399 4.456 4.486 4.653 4.702 4.722 4.776 4.793 + 4.832 4.835 4.896 4.949 5.010 5.035 5.156 5.171 + 5.179 5.268 5.285 5.309 5.310 5.376 5.381 5.461 + 5.487 5.536 5.660 5.750 5.778 5.798 5.869 5.898 + 5.952 6.106 6.159 6.706 11.813 12.900 13.476 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.527 -0.978 -0.825 -0.694 -0.562 -0.513 + -0.501 -0.445 -0.424 -0.405 -0.293 + -- Virtual -- + 0.068 0.103 0.108 0.131 0.149 0.156 0.168 0.231 + 0.252 0.292 0.306 0.353 0.364 0.382 0.457 0.467 + 0.474 0.480 0.498 0.507 0.521 0.535 0.563 0.571 + 0.596 0.609 0.627 0.657 0.722 0.806 0.820 0.870 + 0.912 0.974 1.011 1.020 1.037 1.056 1.086 1.091 + 1.123 1.128 1.145 1.168 1.207 1.234 1.269 1.293 + 1.300 1.325 1.358 1.397 1.406 1.430 1.459 1.521 + 1.546 1.568 1.609 1.632 1.699 1.756 1.831 1.860 + 2.215 2.290 2.319 2.330 2.415 2.433 2.507 2.568 + 2.574 2.628 2.664 2.708 2.791 2.799 2.823 2.844 + 2.880 2.913 2.954 2.981 3.008 3.061 3.072 3.090 + 3.099 3.118 3.134 3.160 3.219 3.247 3.289 3.302 + 3.319 3.344 3.369 3.399 3.420 3.432 3.473 3.489 + 3.514 3.526 3.538 3.577 3.640 3.673 3.707 3.732 + 3.761 3.771 3.806 3.826 3.845 3.887 3.921 3.943 + 3.976 4.001 4.013 4.033 4.042 4.059 4.092 4.107 + 4.178 4.204 4.217 4.233 4.252 4.295 4.313 4.368 + 4.399 4.456 4.486 4.653 4.702 4.722 4.776 4.793 + 4.832 4.835 4.896 4.949 5.010 5.035 5.156 5.171 + 5.179 5.268 5.285 5.309 5.310 5.376 5.381 5.461 + 5.487 5.536 5.660 5.750 5.778 5.798 5.869 5.898 + 5.952 6.106 6.159 6.706 11.813 12.900 13.476 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336270 0.000000 + 2 C -0.087330 0.000000 + 3 N -0.441098 0.000000 + 4 H 0.105636 0.000000 + 5 H 0.109029 0.000000 + 6 H 0.107292 0.000000 + 7 H 0.095743 0.000000 + 8 H 0.089497 0.000000 + 9 H 0.179082 0.000000 + 10 H 0.178419 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5643 Y -0.4472 Z 1.0302 + Tot 1.2568 + Quadrupole Moments (Debye-Ang) + XX -21.6632 XY 0.8091 YY -19.6437 + XZ -2.4332 YZ 0.4203 ZZ -21.2046 + Octopole Moments (Debye-Ang^2) + XXX -4.0740 XXY 0.1436 XYY -2.8419 + YYY -0.8478 XXZ 6.2077 XYZ -0.2144 + YYZ 0.3920 XZZ -1.1233 YZZ 0.1862 + ZZZ 4.2897 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.4658 XXXY 4.8279 XXYY -39.3509 + XYYY 2.9992 YYYY -61.1922 XXXZ -8.5368 + XXYZ -0.8069 XYYZ 1.2830 YYYZ -1.7657 + XXZZ -37.2796 XYZZ -0.6668 YYZZ -16.0152 + XZZZ -1.3024 YZZZ -1.6834 ZZZZ -39.0437 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0029157 0.0103060 -0.0015583 0.0004256 -0.0002561 0.0006708 + 2 -0.0015171 -0.0065599 0.0019656 -0.0001488 0.0002974 -0.0005955 + 3 0.0033422 -0.0066181 0.0047176 0.0000565 -0.0000909 -0.0000367 + 7 8 9 10 + 1 -0.0076357 -0.0030960 0.0008903 -0.0026623 + 2 0.0031509 0.0018076 -0.0009438 0.0025434 + 3 0.0044384 -0.0028605 -0.0028856 -0.0000628 + Max gradient component = 1.031E-02 + RMS gradient = 3.546E-03 + Gradient time: CPU 6.09 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2728536704 -0.2613844093 -0.0887170276 + 2 C -0.0171903903 0.5359857328 0.0193944183 + 3 N -1.2301115081 -0.2728562040 -0.1537337258 + 4 H 2.1474910794 0.3839501548 -0.0197851011 + 5 H 1.3147756066 -0.7772099559 -1.0489826241 + 6 H 1.3342142982 -1.0101402674 0.7018580212 + 7 H -0.0717572287 1.3645948294 -0.6911501296 + 8 H -0.0645602542 1.0331457315 0.9892989693 + 9 H -1.0168597803 -1.2446798236 -0.3355001675 + 10 H -1.8648586400 -0.2030082554 0.6276751074 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148114681 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -110.148 -110.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.963196 0.045000 0.060156 0.071798 0.081372 0.082717 + 0.083768 0.122374 0.140976 0.160000 0.162293 0.232703 + 0.312086 0.344807 0.347153 0.347415 0.348721 0.349329 + 0.359848 0.458185 0.463304 1.043630 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003206 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00084677 + Step Taken. Stepsize is 0.077455 + + Maximum Tolerance Cnvgd? + Gradient 0.006056 0.000300 NO + Displacement 0.036541 0.001200 NO + Energy change 0.001255 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.092086 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2625740268 -0.2580309959 -0.0923909898 + 2 C -0.0205401956 0.5408115509 0.0225245827 + 3 N -1.2227106621 -0.2821127370 -0.1546648819 + 4 H 2.1381819912 0.3853360130 -0.0213015676 + 5 H 1.3034785195 -0.7717324544 -1.0539098462 + 6 H 1.3191524887 -1.0079960166 0.6968098407 + 7 H -0.0483292947 1.3674587213 -0.6919981028 + 8 H -0.0575584974 1.0330882042 0.9971888971 + 9 H -1.0015393194 -1.2543702840 -0.3167637801 + 10 H -1.8687122039 -0.2040544687 0.6148635884 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0622014587 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.515829 + N ( 3) 2.486181 1.467588 + H ( 4) 1.088882 2.164757 3.429121 + H ( 5) 1.090908 2.152791 2.725803 1.761198 + H ( 6) 1.090177 2.155978 2.777226 1.768578 1.766659 + H ( 7) 2.172605 1.093005 2.094990 2.489022 2.556267 3.072715 + H ( 8) 2.144044 1.092555 2.100976 2.505630 3.052344 2.480239 + H ( 9) 2.483796 2.073681 1.010187 3.554404 2.467677 2.544335 + H ( 10) 3.210619 2.078805 1.007762 4.099669 3.629030 3.288696 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.721988 + H ( 9) 2.814853 2.801792 + H ( 10) 2.737030 2.226426 1.650176 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000036 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17759 function pairs ( 22243 Cartesian) + Smallest overlap matrix eigenvalue = 6.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0878204424 3.49E-02 + 2 -134.9348722251 1.34E-02 + 3 -135.0976704348 3.95E-03 + 4 -135.1185777044 2.89E-03 + 5 -135.1484357647 2.72E-04 + 6 -135.1486997932 6.07E-05 + 7 -135.1487150952 1.04E-05 + 8 -135.1487155685 2.70E-06 + 9 -135.1487155965 8.30E-07 + 10 -135.1487155995 2.10E-07 + 11 -135.1487155997 3.01E-08 + 12 -135.1487155997 4.45E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 26.00 s + SCF energy in the final basis set = -135.1487155997 + Total energy in the final basis set = -135.1487155997 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.978 -0.825 -0.693 -0.562 -0.515 + -0.502 -0.443 -0.423 -0.406 -0.293 + -- Virtual -- + 0.068 0.103 0.108 0.131 0.150 0.156 0.169 0.231 + 0.251 0.291 0.308 0.354 0.366 0.383 0.456 0.465 + 0.474 0.481 0.498 0.507 0.521 0.536 0.562 0.572 + 0.596 0.610 0.630 0.657 0.720 0.810 0.824 0.873 + 0.911 0.972 1.011 1.018 1.038 1.056 1.088 1.090 + 1.124 1.133 1.150 1.168 1.208 1.234 1.264 1.293 + 1.300 1.324 1.359 1.394 1.404 1.433 1.463 1.523 + 1.548 1.567 1.609 1.630 1.701 1.759 1.835 1.858 + 2.217 2.296 2.321 2.333 2.423 2.438 2.504 2.571 + 2.578 2.624 2.659 2.714 2.792 2.799 2.824 2.848 + 2.881 2.914 2.952 2.987 3.009 3.064 3.072 3.090 + 3.103 3.113 3.133 3.160 3.221 3.246 3.291 3.302 + 3.321 3.342 3.365 3.403 3.420 3.434 3.474 3.491 + 3.519 3.529 3.541 3.582 3.640 3.673 3.708 3.736 + 3.763 3.779 3.810 3.835 3.851 3.887 3.921 3.942 + 3.975 3.997 4.011 4.033 4.045 4.062 4.091 4.108 + 4.183 4.209 4.217 4.240 4.254 4.296 4.316 4.373 + 4.402 4.459 4.493 4.647 4.713 4.728 4.780 4.796 + 4.834 4.837 4.882 4.951 4.991 5.027 5.160 5.177 + 5.186 5.276 5.289 5.310 5.321 5.384 5.389 5.467 + 5.491 5.536 5.663 5.749 5.781 5.801 5.865 5.903 + 5.957 6.110 6.157 6.710 11.820 12.941 13.515 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.978 -0.825 -0.693 -0.562 -0.515 + -0.502 -0.443 -0.423 -0.406 -0.293 + -- Virtual -- + 0.068 0.103 0.108 0.131 0.150 0.156 0.169 0.231 + 0.251 0.291 0.308 0.354 0.366 0.383 0.456 0.465 + 0.474 0.481 0.498 0.507 0.521 0.536 0.562 0.572 + 0.596 0.610 0.630 0.657 0.720 0.810 0.824 0.873 + 0.911 0.972 1.011 1.018 1.038 1.056 1.088 1.090 + 1.124 1.133 1.150 1.168 1.208 1.234 1.264 1.293 + 1.300 1.324 1.359 1.394 1.404 1.433 1.463 1.523 + 1.548 1.567 1.609 1.630 1.701 1.759 1.835 1.858 + 2.217 2.296 2.321 2.333 2.423 2.438 2.504 2.571 + 2.578 2.624 2.659 2.714 2.792 2.799 2.824 2.848 + 2.881 2.914 2.952 2.987 3.009 3.064 3.072 3.090 + 3.103 3.113 3.133 3.160 3.221 3.246 3.291 3.302 + 3.321 3.342 3.365 3.403 3.420 3.434 3.474 3.491 + 3.519 3.529 3.541 3.582 3.640 3.673 3.708 3.736 + 3.763 3.779 3.810 3.835 3.851 3.887 3.921 3.942 + 3.975 3.997 4.011 4.033 4.045 4.062 4.091 4.108 + 4.183 4.209 4.217 4.240 4.254 4.296 4.316 4.373 + 4.402 4.459 4.493 4.647 4.713 4.728 4.780 4.796 + 4.834 4.837 4.882 4.951 4.991 5.027 5.160 5.177 + 5.186 5.276 5.289 5.310 5.321 5.384 5.389 5.467 + 5.491 5.536 5.663 5.749 5.781 5.801 5.865 5.903 + 5.957 6.110 6.157 6.710 11.820 12.941 13.515 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337019 0.000000 + 2 C -0.083708 0.000000 + 3 N -0.440472 0.000000 + 4 H 0.104969 0.000000 + 5 H 0.109566 0.000000 + 6 H 0.106268 0.000000 + 7 H 0.093294 0.000000 + 8 H 0.089394 0.000000 + 9 H 0.179578 0.000000 + 10 H 0.178130 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5456 Y -0.4273 Z 1.0418 + Tot 1.2512 + Quadrupole Moments (Debye-Ang) + XX -21.6391 XY 0.8136 YY -19.6247 + XZ -2.4585 YZ 0.3783 ZZ -21.2454 + Octopole Moments (Debye-Ang^2) + XXX -4.3184 XXY 0.2479 XYY -2.7839 + YYY -0.9081 XXZ 6.1818 XYZ -0.1587 + YYZ 0.4241 XZZ -1.0066 YZZ 0.2582 + ZZZ 4.3182 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.1249 XXXY 4.3018 XXYY -39.1265 + XYYY 2.7634 YYYY -61.4631 XXXZ -8.3841 + XXYZ -0.8847 XYYZ 1.2244 YYYZ -1.8730 + XXZZ -37.0602 XYZZ -0.7969 YYZZ -16.1169 + XZZZ -1.1858 YZZZ -1.7603 ZZZZ -39.1043 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001287 0.0081681 -0.0011639 -0.0000543 -0.0000278 -0.0000268 + 2 -0.0003198 -0.0047314 -0.0015193 0.0000641 0.0001698 -0.0000876 + 3 0.0022948 -0.0061499 0.0053494 0.0000394 -0.0000972 -0.0001152 + 7 8 9 10 + 1 -0.0037797 -0.0017904 0.0000905 -0.0015444 + 2 0.0029024 0.0019098 -0.0003692 0.0019810 + 3 0.0036470 -0.0014499 -0.0027340 -0.0007844 + Max gradient component = 8.168E-03 + RMS gradient = 2.734E-03 + Gradient time: CPU 6.09 s wall 6.49 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2625740268 -0.2580309959 -0.0923909898 + 2 C -0.0205401956 0.5408115509 0.0225245827 + 3 N -1.2227106621 -0.2821127370 -0.1546648819 + 4 H 2.1381819912 0.3853360130 -0.0213015676 + 5 H 1.3034785195 -0.7717324544 -1.0539098462 + 6 H 1.3191524887 -1.0079960166 0.6968098407 + 7 H -0.0483292947 1.3674587213 -0.6919981028 + 8 H -0.0575584974 1.0330882042 0.9971888971 + 9 H -1.0015393194 -1.2543702840 -0.3167637801 + 10 H -1.8687122039 -0.2040544687 0.6148635884 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148715600 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -110.000 -110.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.949973 0.033733 0.045021 0.070728 0.077487 0.082705 + 0.083765 0.106989 0.136475 0.159924 0.160000 0.166105 + 0.229007 0.327577 0.344798 0.347142 0.347233 0.348113 + 0.349300 0.378362 0.457107 0.463629 1.063518 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000008 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00080565 + Step Taken. Stepsize is 0.147927 + + Maximum Tolerance Cnvgd? + Gradient 0.002914 0.000300 NO + Displacement 0.064661 0.001200 NO + Energy change -0.000601 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.148686 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2518661505 -0.2541604134 -0.0974127697 + 2 C -0.0298683781 0.5460621880 0.0318816704 + 3 N -1.2143898122 -0.2889391483 -0.1619038465 + 4 H 2.1298353866 0.3859606384 -0.0249336697 + 5 H 1.2876190836 -0.7604018014 -1.0630477594 + 6 H 1.3114368403 -1.0108559090 0.6852490845 + 7 H -0.0225635962 1.3622540619 -0.6953572133 + 8 H -0.0543591380 1.0258606610 1.0143132557 + 9 H -0.9730847804 -1.2616878394 -0.2736577857 + 10 H -1.8824949030 -0.1956949049 0.5852267743 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2619442495 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516548 + N ( 3) 2.467344 1.462146 + H ( 4) 1.088962 2.166375 3.414395 + H ( 5) 1.090876 2.154412 2.700812 1.761010 + H ( 6) 1.090274 2.156382 2.760187 1.767833 1.766306 + H ( 7) 2.143480 1.093206 2.105104 2.456713 2.521397 3.052422 + H ( 8) 2.140237 1.093608 2.111364 2.502042 3.050749 2.474247 + H ( 9) 2.448792 2.061788 1.008443 3.522034 2.446468 2.490273 + H ( 10) 3.208369 2.070898 1.006610 4.099928 3.617364 3.297831 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742741 + H ( 9) 2.822480 2.781331 + H ( 10) 2.743437 2.240177 1.643487 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000036 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17759 function pairs ( 22243 Cartesian) + Smallest overlap matrix eigenvalue = 6.43E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0985312784 3.50E-02 + 2 -134.9356996454 1.34E-02 + 3 -135.0981273778 3.95E-03 + 4 -135.1190705679 2.89E-03 + 5 -135.1489486450 2.68E-04 + 6 -135.1492048167 6.09E-05 + 7 -135.1492201659 1.05E-05 + 8 -135.1492206495 2.56E-06 + 9 -135.1492206748 8.00E-07 + 10 -135.1492206775 2.16E-07 + 11 -135.1492206777 2.97E-08 + 12 -135.1492206777 4.15E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 26.54 s + SCF energy in the final basis set = -135.1492206777 + Total energy in the final basis set = -135.1492206777 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.525 -0.981 -0.825 -0.692 -0.563 -0.518 + -0.503 -0.441 -0.421 -0.408 -0.295 + -- Virtual -- + 0.069 0.102 0.108 0.132 0.149 0.156 0.169 0.232 + 0.250 0.290 0.310 0.355 0.367 0.385 0.455 0.464 + 0.474 0.481 0.497 0.507 0.520 0.536 0.560 0.571 + 0.597 0.612 0.635 0.658 0.716 0.812 0.830 0.875 + 0.911 0.968 1.012 1.015 1.039 1.055 1.084 1.094 + 1.124 1.137 1.158 1.167 1.208 1.231 1.260 1.292 + 1.302 1.324 1.360 1.389 1.403 1.438 1.466 1.528 + 1.549 1.566 1.608 1.630 1.702 1.762 1.838 1.854 + 2.219 2.300 2.319 2.336 2.432 2.443 2.494 2.576 + 2.581 2.623 2.655 2.721 2.797 2.801 2.827 2.851 + 2.885 2.913 2.949 2.993 3.012 3.064 3.077 3.086 + 3.106 3.109 3.135 3.159 3.223 3.244 3.291 3.301 + 3.324 3.343 3.361 3.407 3.422 3.435 3.475 3.490 + 3.517 3.533 3.551 3.589 3.639 3.675 3.704 3.740 + 3.763 3.783 3.814 3.843 3.868 3.887 3.914 3.937 + 3.971 3.991 4.010 4.029 4.049 4.067 4.084 4.110 + 4.185 4.209 4.220 4.248 4.260 4.292 4.318 4.376 + 4.406 4.463 4.501 4.641 4.727 4.738 4.787 4.798 + 4.838 4.840 4.864 4.958 4.969 5.024 5.165 5.184 + 5.201 5.283 5.294 5.310 5.332 5.383 5.396 5.474 + 5.489 5.543 5.667 5.750 5.782 5.803 5.857 5.909 + 5.965 6.110 6.169 6.718 11.837 13.022 13.521 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.525 -0.981 -0.825 -0.692 -0.563 -0.518 + -0.503 -0.441 -0.421 -0.408 -0.295 + -- Virtual -- + 0.069 0.102 0.108 0.132 0.149 0.156 0.169 0.232 + 0.250 0.290 0.310 0.355 0.367 0.385 0.455 0.464 + 0.474 0.481 0.497 0.507 0.520 0.536 0.560 0.571 + 0.597 0.612 0.635 0.658 0.716 0.812 0.830 0.875 + 0.911 0.968 1.012 1.015 1.039 1.055 1.084 1.094 + 1.124 1.137 1.158 1.167 1.208 1.231 1.260 1.292 + 1.302 1.324 1.360 1.389 1.403 1.438 1.466 1.528 + 1.549 1.566 1.608 1.630 1.702 1.762 1.838 1.854 + 2.219 2.300 2.319 2.336 2.432 2.443 2.494 2.576 + 2.581 2.623 2.655 2.721 2.797 2.801 2.827 2.851 + 2.885 2.913 2.949 2.993 3.012 3.064 3.077 3.086 + 3.106 3.109 3.135 3.159 3.223 3.244 3.291 3.301 + 3.324 3.343 3.361 3.407 3.422 3.435 3.475 3.490 + 3.517 3.533 3.551 3.589 3.639 3.675 3.704 3.740 + 3.763 3.783 3.814 3.843 3.868 3.887 3.914 3.937 + 3.971 3.991 4.010 4.029 4.049 4.067 4.084 4.110 + 4.185 4.209 4.220 4.248 4.260 4.292 4.318 4.376 + 4.406 4.463 4.501 4.641 4.727 4.738 4.787 4.798 + 4.838 4.840 4.864 4.958 4.969 5.024 5.165 5.184 + 5.201 5.283 5.294 5.310 5.332 5.383 5.396 5.474 + 5.489 5.543 5.667 5.750 5.782 5.803 5.857 5.909 + 5.965 6.110 6.169 6.718 11.837 13.022 13.521 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.340028 0.000000 + 2 C -0.081042 0.000000 + 3 N -0.434383 0.000000 + 4 H 0.105126 0.000000 + 5 H 0.111285 0.000000 + 6 H 0.104520 0.000000 + 7 H 0.090456 0.000000 + 8 H 0.089203 0.000000 + 9 H 0.178467 0.000000 + 10 H 0.176396 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5150 Y -0.4001 Z 1.0816 + Tot 1.2630 + Quadrupole Moments (Debye-Ang) + XX -21.5436 XY 0.7604 YY -19.6556 + XZ -2.5131 YZ 0.2714 ZZ -21.3402 + Octopole Moments (Debye-Ang^2) + XXX -4.6801 XXY 0.4431 XYY -2.6554 + YYY -1.0749 XXZ 6.1707 XYZ -0.0560 + YYZ 0.5408 XZZ -0.7728 YZZ 0.3910 + ZZZ 4.3871 + Hexadecapole Moments (Debye-Ang^3) + XXXX -173.1047 XXXY 3.7499 XXYY -38.9473 + XYYY 2.6364 YYYY -61.7241 XXXZ -8.2428 + XXYZ -1.0460 XYYZ 1.0680 YYYZ -2.1641 + XXZZ -37.0075 XYZZ -0.9222 YYZZ -16.2439 + XZZZ -1.1462 YZZZ -1.9193 ZZZZ -39.2689 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0013064 0.0004563 0.0007928 -0.0000047 0.0002936 -0.0003328 + 2 0.0006115 -0.0026332 -0.0025142 0.0000525 0.0000121 0.0001911 + 3 0.0005105 -0.0037545 0.0053908 0.0000222 -0.0000383 -0.0001352 + 7 8 9 10 + 1 0.0004338 -0.0004091 0.0001136 -0.0000369 + 2 0.0010793 0.0009189 0.0011803 0.0011018 + 3 0.0013178 0.0003293 -0.0022910 -0.0013517 + Max gradient component = 5.391E-03 + RMS gradient = 1.568E-03 + Gradient time: CPU 6.16 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2518661505 -0.2541604134 -0.0974127697 + 2 C -0.0298683781 0.5460621880 0.0318816704 + 3 N -1.2143898122 -0.2889391483 -0.1619038465 + 4 H 2.1298353866 0.3859606384 -0.0249336697 + 5 H 1.2876190836 -0.7604018014 -1.0630477594 + 6 H 1.3114368403 -1.0108559090 0.6852490845 + 7 H -0.0225635962 1.3622540619 -0.6953572133 + 8 H -0.0543591380 1.0258606610 1.0143132557 + 9 H -0.9730847804 -1.2616878394 -0.2736577857 + 10 H -1.8824949030 -0.1956949049 0.5852267743 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149220678 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -110.000 -110.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.932256 0.019985 0.045012 0.071246 0.079617 0.082739 + 0.083782 0.115196 0.140649 0.159991 0.160000 0.161759 + 0.166826 0.233313 0.334252 0.344796 0.347153 0.347401 + 0.349127 0.358196 0.377982 0.458874 0.470011 1.095462 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000108 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00022701 + Step Taken. Stepsize is 0.097911 + + Maximum Tolerance Cnvgd? + Gradient 0.001747 0.000300 NO + Displacement 0.053147 0.001200 NO + Energy change -0.000505 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.086675 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2503302378 -0.2528931985 -0.0990238483 + 2 C -0.0331086607 0.5482394374 0.0381536604 + 3 N -1.2126853374 -0.2905894962 -0.1712882175 + 4 H 2.1283500407 0.3869955879 -0.0262011311 + 5 H 1.2803993778 -0.7522858977 -1.0683388490 + 6 H 1.3154153535 -1.0153628152 0.6780653594 + 7 H -0.0148460812 1.3580679430 -0.6961779499 + 8 H -0.0534013727 1.0208210256 1.0234067317 + 9 H -0.9644521931 -1.2659761027 -0.2436801483 + 10 H -1.8920045115 -0.1886189507 0.5654421331 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2556248063 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519160 + N ( 3) 2.464364 1.462498 + H ( 4) 1.088889 2.168420 3.412139 + H ( 5) 1.090811 2.154297 2.689486 1.761543 + H ( 6) 1.090625 2.161679 2.763692 1.767332 1.766455 + H ( 7) 2.133649 1.093343 2.104376 2.446455 2.503948 3.048166 + H ( 8) 2.140541 1.092918 2.119206 2.502689 3.049317 2.477693 + H ( 9) 2.439779 2.058691 1.009078 3.513551 2.446078 2.471885 + H ( 10) 3.212462 2.067967 1.007295 4.104220 3.612632 3.314171 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.752767 + H ( 9) 2.827033 2.768567 + H ( 10) 2.740009 2.247874 1.635766 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000036 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.41E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0962402984 3.50E-02 + 2 -134.9353413373 1.34E-02 + 3 -135.0981969791 3.96E-03 + 4 -135.1191948978 2.89E-03 + 5 -135.1491114124 2.71E-04 + 6 -135.1493727978 6.10E-05 + 7 -135.1493882092 1.07E-05 + 8 -135.1493887071 2.53E-06 + 9 -135.1493887319 7.95E-07 + 10 -135.1493887346 2.21E-07 + 11 -135.1493887347 2.99E-08 + 12 -135.1493887347 4.21E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.24 s wall 25.78 s + SCF energy in the final basis set = -135.1493887347 + Total energy in the final basis set = -135.1493887347 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.982 -0.825 -0.692 -0.562 -0.519 + -0.503 -0.441 -0.420 -0.408 -0.297 + -- Virtual -- + 0.069 0.102 0.108 0.132 0.149 0.155 0.169 0.231 + 0.249 0.290 0.311 0.355 0.367 0.385 0.453 0.464 + 0.473 0.481 0.496 0.506 0.519 0.536 0.559 0.571 + 0.598 0.612 0.638 0.658 0.714 0.813 0.832 0.875 + 0.911 0.965 1.011 1.013 1.040 1.055 1.081 1.096 + 1.123 1.138 1.160 1.165 1.208 1.229 1.261 1.291 + 1.304 1.324 1.360 1.385 1.404 1.439 1.466 1.531 + 1.548 1.566 1.608 1.632 1.701 1.763 1.837 1.854 + 2.219 2.299 2.315 2.336 2.432 2.444 2.488 2.575 + 2.583 2.622 2.653 2.723 2.798 2.802 2.828 2.850 + 2.887 2.912 2.947 2.995 3.014 3.060 3.081 3.084 + 3.105 3.107 3.136 3.159 3.223 3.242 3.290 3.300 + 3.323 3.342 3.363 3.406 3.421 3.433 3.473 3.489 + 3.514 3.532 3.556 3.591 3.637 3.674 3.699 3.741 + 3.764 3.782 3.816 3.846 3.875 3.886 3.907 3.933 + 3.969 3.987 4.008 4.026 4.050 4.070 4.079 4.112 + 4.183 4.203 4.223 4.244 4.265 4.289 4.318 4.373 + 4.408 4.465 4.502 4.641 4.730 4.745 4.789 4.798 + 4.837 4.840 4.859 4.953 4.967 5.025 5.163 5.185 + 5.209 5.284 5.296 5.310 5.334 5.380 5.392 5.475 + 5.486 5.549 5.662 5.743 5.778 5.801 5.851 5.907 + 5.964 6.101 6.170 6.724 11.837 13.018 13.505 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.982 -0.825 -0.692 -0.562 -0.519 + -0.503 -0.441 -0.420 -0.408 -0.297 + -- Virtual -- + 0.069 0.102 0.108 0.132 0.149 0.155 0.169 0.231 + 0.249 0.290 0.311 0.355 0.367 0.385 0.453 0.464 + 0.473 0.481 0.496 0.506 0.519 0.536 0.559 0.571 + 0.598 0.612 0.638 0.658 0.714 0.813 0.832 0.875 + 0.911 0.965 1.011 1.013 1.040 1.055 1.081 1.096 + 1.123 1.138 1.160 1.165 1.208 1.229 1.261 1.291 + 1.304 1.324 1.360 1.385 1.404 1.439 1.466 1.531 + 1.548 1.566 1.608 1.632 1.701 1.763 1.837 1.854 + 2.219 2.299 2.315 2.336 2.432 2.444 2.488 2.575 + 2.583 2.622 2.653 2.723 2.798 2.802 2.828 2.850 + 2.887 2.912 2.947 2.995 3.014 3.060 3.081 3.084 + 3.105 3.107 3.136 3.159 3.223 3.242 3.290 3.300 + 3.323 3.342 3.363 3.406 3.421 3.433 3.473 3.489 + 3.514 3.532 3.556 3.591 3.637 3.674 3.699 3.741 + 3.764 3.782 3.816 3.846 3.875 3.886 3.907 3.933 + 3.969 3.987 4.008 4.026 4.050 4.070 4.079 4.112 + 4.183 4.203 4.223 4.244 4.265 4.289 4.318 4.373 + 4.408 4.465 4.502 4.641 4.730 4.745 4.789 4.798 + 4.837 4.840 4.859 4.953 4.967 5.025 5.163 5.185 + 5.209 5.284 5.296 5.310 5.334 5.380 5.392 5.475 + 5.486 5.549 5.662 5.743 5.778 5.801 5.851 5.907 + 5.964 6.101 6.170 6.724 11.837 13.018 13.505 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341423 0.000000 + 2 C -0.081939 0.000000 + 3 N -0.429968 0.000000 + 4 H 0.105568 0.000000 + 5 H 0.112679 0.000000 + 6 H 0.103632 0.000000 + 7 H 0.090503 0.000000 + 8 H 0.089718 0.000000 + 9 H 0.176954 0.000000 + 10 H 0.174276 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5076 Y -0.3813 Z 1.1196 + Tot 1.2871 + Quadrupole Moments (Debye-Ang) + XX -21.4939 XY 0.7235 YY -19.6667 + XZ -2.5452 YZ 0.1888 ZZ -21.4113 + Octopole Moments (Debye-Ang^2) + XXX -4.8501 XXY 0.5351 XYY -2.6037 + YYY -1.1489 XXZ 6.1956 XYZ 0.0099 + YYZ 0.6492 XZZ -0.6236 YZZ 0.4745 + ZZZ 4.4844 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.3620 XXXY 3.5368 XXYY -38.9486 + XYYY 2.6060 YYYY -61.7807 XXXZ -8.2703 + XXYZ -1.1594 XYYZ 0.9418 YYYZ -2.3901 + XXZZ -37.1869 XYZZ -0.9843 YYZZ -16.3053 + XZZZ -1.2940 YZZZ -2.0310 ZZZZ -39.4056 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0006707 -0.0025537 0.0010526 0.0000011 0.0001700 -0.0001415 + 2 0.0005547 -0.0004232 -0.0017250 0.0000069 0.0000284 0.0000343 + 3 0.0000413 -0.0012758 0.0037730 0.0000337 -0.0000845 -0.0000697 + 7 8 9 10 + 1 0.0015175 0.0003173 -0.0000194 0.0003269 + 2 0.0000482 0.0002472 0.0009767 0.0002518 + 3 -0.0001073 0.0004991 -0.0018713 -0.0009384 + Max gradient component = 3.773E-03 + RMS gradient = 1.091E-03 + Gradient time: CPU 6.10 s wall 6.52 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2503302378 -0.2528931985 -0.0990238483 + 2 C -0.0331086607 0.5482394374 0.0381536604 + 3 N -1.2126853374 -0.2905894962 -0.1712882175 + 4 H 2.1283500407 0.3869955879 -0.0262011311 + 5 H 1.2803993778 -0.7522858977 -1.0683388490 + 6 H 1.3154153535 -1.0153628152 0.6780653594 + 7 H -0.0148460812 1.3580679430 -0.6961779499 + 8 H -0.0534013727 1.0208210256 1.0234067317 + 9 H -0.9644521931 -1.2659761027 -0.2436801483 + 10 H -1.8920045115 -0.1886189507 0.5654421331 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149388735 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -110.000 -110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010457 0.045009 0.072927 0.081563 0.082785 0.083764 + 0.120279 0.138115 0.159897 0.160000 0.160005 0.161610 + 0.165992 0.234004 0.327896 0.345159 0.347163 0.347462 + 0.348873 0.349865 0.380075 0.457547 0.463348 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00021623 + Step Taken. Stepsize is 0.125696 + + Maximum Tolerance Cnvgd? + Gradient 0.001624 0.000300 NO + Displacement 0.073244 0.001200 NO + Energy change -0.000168 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.103522 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2506480982 -0.2526197592 -0.1012404896 + 2 C -0.0344243713 0.5490301625 0.0436774975 + 3 N -1.2123923277 -0.2908392176 -0.1868233269 + 4 H 2.1277623124 0.3880443635 -0.0255871993 + 5 H 1.2759674355 -0.7426109177 -1.0752541942 + 6 H 1.3204446477 -1.0222178312 0.6685944522 + 7 H -0.0113598641 1.3539777105 -0.6952862363 + 8 H -0.0567706345 1.0131075751 1.0316430095 + 9 H -0.9574113017 -1.2686786739 -0.2037881195 + 10 H -1.8984671413 -0.1787958792 0.5444223472 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2149450605 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521531 + N ( 3) 2.464823 1.464964 + H ( 4) 1.088808 2.169278 3.412259 + H ( 5) 1.090612 2.153479 2.680549 1.762310 + H ( 6) 1.090779 2.166798 2.771627 1.767057 1.766682 + H ( 7) 2.127607 1.092950 2.099151 2.440772 2.489432 3.046339 + H ( 8) 2.143556 1.091761 2.126123 2.506117 3.049222 2.484165 + H ( 9) 2.432780 2.053585 1.010680 3.506392 2.454421 2.451616 + H ( 10) 3.215472 2.062797 1.008946 4.105696 3.608085 3.329891 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760835 + H ( 9) 2.831062 2.746633 + H ( 10) 2.729001 2.247190 1.622729 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.44E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0918312568 3.49E-02 + 2 -134.9345994751 1.34E-02 + 3 -135.0981898138 3.96E-03 + 4 -135.1192661676 2.89E-03 + 5 -135.1492351716 2.76E-04 + 6 -135.1495082062 6.14E-05 + 7 -135.1495237843 1.09E-05 + 8 -135.1495243080 2.54E-06 + 9 -135.1495243331 8.04E-07 + 10 -135.1495243358 2.26E-07 + 11 -135.1495243360 3.01E-08 + 12 -135.1495243359 4.35E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.32 s wall 25.86 s + SCF energy in the final basis set = -135.1495243359 + Total energy in the final basis set = -135.1495243359 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.825 -0.692 -0.560 -0.520 + -0.502 -0.440 -0.419 -0.409 -0.299 + -- Virtual -- + 0.069 0.102 0.108 0.133 0.149 0.154 0.169 0.231 + 0.248 0.290 0.311 0.355 0.366 0.385 0.450 0.464 + 0.472 0.481 0.495 0.505 0.520 0.536 0.558 0.571 + 0.599 0.611 0.640 0.657 0.711 0.812 0.833 0.875 + 0.911 0.962 1.008 1.012 1.039 1.056 1.078 1.099 + 1.122 1.138 1.162 1.164 1.208 1.228 1.262 1.289 + 1.306 1.324 1.358 1.382 1.408 1.437 1.465 1.534 + 1.544 1.566 1.606 1.634 1.697 1.762 1.832 1.856 + 2.218 2.297 2.311 2.336 2.429 2.445 2.482 2.572 + 2.588 2.622 2.652 2.724 2.798 2.804 2.829 2.846 + 2.889 2.908 2.947 2.996 3.016 3.053 3.083 3.086 + 3.104 3.106 3.138 3.161 3.223 3.240 3.289 3.298 + 3.324 3.339 3.368 3.406 3.420 3.431 3.468 3.488 + 3.511 3.529 3.559 3.593 3.633 3.671 3.694 3.741 + 3.766 3.781 3.817 3.848 3.876 3.886 3.898 3.930 + 3.968 3.983 4.006 4.021 4.049 4.069 4.076 4.111 + 4.180 4.195 4.227 4.235 4.269 4.286 4.319 4.364 + 4.415 4.469 4.501 4.644 4.731 4.752 4.794 4.799 + 4.832 4.841 4.862 4.946 4.969 5.030 5.159 5.188 + 5.218 5.284 5.297 5.309 5.335 5.376 5.384 5.475 + 5.482 5.556 5.650 5.732 5.773 5.799 5.845 5.901 + 5.958 6.088 6.171 6.733 11.835 12.977 13.492 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.825 -0.692 -0.560 -0.520 + -0.502 -0.440 -0.419 -0.409 -0.299 + -- Virtual -- + 0.069 0.102 0.108 0.133 0.149 0.154 0.169 0.231 + 0.248 0.290 0.311 0.355 0.366 0.385 0.450 0.464 + 0.472 0.481 0.495 0.505 0.520 0.536 0.558 0.571 + 0.599 0.611 0.640 0.657 0.711 0.812 0.833 0.875 + 0.911 0.962 1.008 1.012 1.039 1.056 1.078 1.099 + 1.122 1.138 1.162 1.164 1.208 1.228 1.262 1.289 + 1.306 1.324 1.358 1.382 1.408 1.437 1.465 1.534 + 1.544 1.566 1.606 1.634 1.697 1.762 1.832 1.856 + 2.218 2.297 2.311 2.336 2.429 2.445 2.482 2.572 + 2.588 2.622 2.652 2.724 2.798 2.804 2.829 2.846 + 2.889 2.908 2.947 2.996 3.016 3.053 3.083 3.086 + 3.104 3.106 3.138 3.161 3.223 3.240 3.289 3.298 + 3.324 3.339 3.368 3.406 3.420 3.431 3.468 3.488 + 3.511 3.529 3.559 3.593 3.633 3.671 3.694 3.741 + 3.766 3.781 3.817 3.848 3.876 3.886 3.898 3.930 + 3.968 3.983 4.006 4.021 4.049 4.069 4.076 4.111 + 4.180 4.195 4.227 4.235 4.269 4.286 4.319 4.364 + 4.415 4.469 4.501 4.644 4.731 4.752 4.794 4.799 + 4.832 4.841 4.862 4.946 4.969 5.030 5.159 5.188 + 5.218 5.284 5.297 5.309 5.335 5.376 5.384 5.475 + 5.482 5.556 5.650 5.732 5.773 5.799 5.845 5.901 + 5.958 6.088 6.171 6.733 11.835 12.977 13.492 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.342201 0.000000 + 2 C -0.084639 0.000000 + 3 N -0.422958 0.000000 + 4 H 0.106142 0.000000 + 5 H 0.114649 0.000000 + 6 H 0.102485 0.000000 + 7 H 0.091697 0.000000 + 8 H 0.090102 0.000000 + 9 H 0.174089 0.000000 + 10 H 0.170634 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5152 Y -0.3545 Z 1.1806 + Tot 1.3360 + Quadrupole Moments (Debye-Ang) + XX -21.4752 XY 0.6638 YY -19.6804 + XZ -2.6027 YZ 0.0707 ZZ -21.4938 + Octopole Moments (Debye-Ang^2) + XXX -4.9096 XXY 0.6547 XYY -2.5472 + YYY -1.1639 XXZ 6.2681 XYZ 0.1080 + YYZ 0.8281 XZZ -0.4566 YZZ 0.5706 + ZZZ 4.7034 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.1898 XXXY 3.3428 XXYY -38.9915 + XYYY 2.5807 YYYY -61.7456 XXXZ -8.3674 + XXYZ -1.2981 XYYZ 0.7550 YYYZ -2.6964 + XXZZ -37.4625 XYZZ -1.0489 YYZZ -16.3678 + XZZZ -1.5872 YZZZ -2.1628 ZZZZ -39.6062 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002472 -0.0038454 0.0007921 -0.0000615 0.0000028 0.0000397 + 2 0.0000471 0.0015513 0.0000131 0.0000458 0.0001047 -0.0000592 + 3 -0.0002380 0.0016144 0.0006009 0.0000181 -0.0001050 -0.0000915 + 7 8 9 10 + 1 0.0017363 0.0004899 -0.0001102 0.0007092 + 2 -0.0011032 -0.0004278 0.0007141 -0.0008860 + 3 -0.0013438 0.0002860 -0.0008285 0.0000876 + Max gradient component = 3.845E-03 + RMS gradient = 1.000E-03 + Gradient time: CPU 6.16 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2506480982 -0.2526197592 -0.1012404896 + 2 C -0.0344243713 0.5490301625 0.0436774975 + 3 N -1.2123923277 -0.2908392176 -0.1868233269 + 4 H 2.1277623124 0.3880443635 -0.0255871993 + 5 H 1.2759674355 -0.7426109177 -1.0752541942 + 6 H 1.3204446477 -1.0222178312 0.6685944522 + 7 H -0.0113598641 1.3539777105 -0.6952862363 + 8 H -0.0567706345 1.0131075751 1.0316430095 + 9 H -0.9574113017 -1.2686786739 -0.2037881195 + 10 H -1.8984671413 -0.1787958792 0.5444223472 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149524336 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -110.000 -110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010027 0.045011 0.072896 0.078712 0.082861 0.083784 + 0.107123 0.136337 0.159969 0.160000 0.160032 0.162153 + 0.165364 0.229585 0.325101 0.344798 0.346834 0.347222 + 0.347938 0.349214 0.383425 0.453951 0.461474 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00005867 + Step Taken. Stepsize is 0.043255 + + Maximum Tolerance Cnvgd? + Gradient 0.001218 0.000300 NO + Displacement 0.023341 0.001200 NO + Energy change -0.000136 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.030352 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2519734614 -0.2530162324 -0.1020532025 + 2 C -0.0330114989 0.5482633355 0.0432375108 + 3 N -1.2143343111 -0.2898857715 -0.1935172656 + 4 H 2.1287936991 0.3878256853 -0.0239576252 + 5 H 1.2778849195 -0.7404993733 -1.0771758884 + 6 H 1.3213474300 -1.0243112881 0.6661036293 + 7 H -0.0139904600 1.3547096677 -0.6936610438 + 8 H -0.0593741730 1.0104979842 1.0317172113 + 9 H -0.9579746514 -1.2689616101 -0.1920846534 + 10 H -1.8973175625 -0.1762248646 0.5417490680 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1665978236 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521297 + N ( 3) 2.468279 1.467675 + H ( 4) 1.088848 2.168792 3.415340 + H ( 5) 1.090493 2.152832 2.682361 1.762507 + H ( 6) 1.090767 2.166851 2.776330 1.766999 1.766766 + H ( 7) 2.130128 1.092583 2.096584 2.444359 2.491170 3.048250 + H ( 8) 2.145119 1.091535 2.127470 2.508037 3.049866 2.486064 + H ( 9) 2.433952 2.052618 1.012083 3.507328 2.462057 2.447785 + H ( 10) 3.215340 2.061319 1.009951 4.104601 3.608495 3.330844 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.759963 + H ( 9) 2.833079 2.738815 + H ( 10) 2.723402 2.241967 1.617081 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.48E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0883187022 3.49E-02 + 2 -134.9341170410 1.34E-02 + 3 -135.0981228864 3.97E-03 + 4 -135.1192557913 2.89E-03 + 5 -135.1492653531 2.80E-04 + 6 -135.1495461074 6.17E-05 + 7 -135.1495618198 1.11E-05 + 8 -135.1495623563 2.58E-06 + 9 -135.1495623820 8.20E-07 + 10 -135.1495623848 2.27E-07 + 11 -135.1495623850 3.01E-08 + 12 -135.1495623850 4.43E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.33 s wall 25.44 s + SCF energy in the final basis set = -135.1495623850 + Total energy in the final basis set = -135.1495623850 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.526 -0.982 -0.825 -0.692 -0.559 -0.521 + -0.501 -0.440 -0.419 -0.409 -0.301 + -- Virtual -- + 0.068 0.101 0.108 0.133 0.149 0.154 0.169 0.230 + 0.249 0.290 0.310 0.354 0.365 0.384 0.449 0.463 + 0.472 0.481 0.495 0.505 0.520 0.536 0.558 0.571 + 0.599 0.611 0.640 0.657 0.711 0.811 0.832 0.875 + 0.910 0.961 1.007 1.013 1.040 1.056 1.078 1.099 + 1.121 1.137 1.162 1.164 1.208 1.228 1.263 1.289 + 1.307 1.324 1.356 1.382 1.410 1.436 1.463 1.534 + 1.542 1.566 1.605 1.636 1.695 1.761 1.831 1.856 + 2.217 2.295 2.309 2.336 2.426 2.444 2.481 2.570 + 2.589 2.623 2.652 2.725 2.797 2.804 2.828 2.843 + 2.890 2.906 2.948 2.996 3.015 3.050 3.083 3.088 + 3.104 3.105 3.139 3.163 3.222 3.239 3.289 3.298 + 3.325 3.337 3.370 3.406 3.418 3.431 3.467 3.487 + 3.509 3.529 3.558 3.592 3.630 3.668 3.693 3.739 + 3.767 3.780 3.816 3.848 3.874 3.884 3.894 3.930 + 3.968 3.983 4.005 4.020 4.048 4.066 4.075 4.111 + 4.178 4.190 4.227 4.232 4.269 4.286 4.320 4.359 + 4.418 4.469 4.500 4.645 4.730 4.753 4.795 4.800 + 4.830 4.842 4.867 4.946 4.968 5.032 5.157 5.188 + 5.221 5.282 5.295 5.309 5.335 5.376 5.381 5.474 + 5.480 5.558 5.641 5.725 5.771 5.798 5.843 5.897 + 5.951 6.082 6.168 6.736 11.827 12.936 13.491 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.526 -0.982 -0.825 -0.692 -0.559 -0.521 + -0.501 -0.440 -0.419 -0.409 -0.301 + -- Virtual -- + 0.068 0.101 0.108 0.133 0.149 0.154 0.169 0.230 + 0.249 0.290 0.310 0.354 0.365 0.384 0.449 0.463 + 0.472 0.481 0.495 0.505 0.520 0.536 0.558 0.571 + 0.599 0.611 0.640 0.657 0.711 0.811 0.832 0.875 + 0.910 0.961 1.007 1.013 1.040 1.056 1.078 1.099 + 1.121 1.137 1.162 1.164 1.208 1.228 1.263 1.289 + 1.307 1.324 1.356 1.382 1.410 1.436 1.463 1.534 + 1.542 1.566 1.605 1.636 1.695 1.761 1.831 1.856 + 2.217 2.295 2.309 2.336 2.426 2.444 2.481 2.570 + 2.589 2.623 2.652 2.725 2.797 2.804 2.828 2.843 + 2.890 2.906 2.948 2.996 3.015 3.050 3.083 3.088 + 3.104 3.105 3.139 3.163 3.222 3.239 3.289 3.298 + 3.325 3.337 3.370 3.406 3.418 3.431 3.467 3.487 + 3.509 3.529 3.558 3.592 3.630 3.668 3.693 3.739 + 3.767 3.780 3.816 3.848 3.874 3.884 3.894 3.930 + 3.968 3.983 4.005 4.020 4.048 4.066 4.075 4.111 + 4.178 4.190 4.227 4.232 4.269 4.286 4.320 4.359 + 4.418 4.469 4.500 4.645 4.730 4.753 4.795 4.800 + 4.830 4.842 4.867 4.946 4.968 5.032 5.157 5.188 + 5.221 5.282 5.295 5.309 5.335 5.376 5.381 5.474 + 5.480 5.558 5.641 5.725 5.771 5.798 5.843 5.897 + 5.951 6.082 6.168 6.736 11.827 12.936 13.491 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341846 0.000000 + 2 C -0.086188 0.000000 + 3 N -0.420282 0.000000 + 4 H 0.106350 0.000000 + 5 H 0.115289 0.000000 + 6 H 0.102175 0.000000 + 7 H 0.092718 0.000000 + 8 H 0.090050 0.000000 + 9 H 0.172618 0.000000 + 10 H 0.169117 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5311 Y -0.3462 Z 1.2061 + Tot 1.3626 + Quadrupole Moments (Debye-Ang) + XX -21.5009 XY 0.6427 YY -19.6793 + XZ -2.6326 YZ 0.0308 ZZ -21.5166 + Octopole Moments (Debye-Ang^2) + XXX -4.7961 XXY 0.6845 XYY -2.5357 + YYY -1.1275 XXZ 6.3301 XYZ 0.1457 + YYZ 0.9022 XZZ -0.4131 YZZ 0.5898 + ZZZ 4.8332 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.6814 XXXY 3.3136 XXYY -39.0468 + XYYY 2.5678 YYYY -61.6780 XXXZ -8.4693 + XXYZ -1.3350 XYYZ 0.6855 YYYZ -2.7889 + XXZZ -37.5866 XYZZ -1.0665 YYZZ -16.3819 + XZZZ -1.7401 YZZZ -2.1924 ZZZZ -39.6833 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004564 -0.0024045 -0.0000784 -0.0000414 -0.0000457 0.0000649 + 2 -0.0001300 0.0015603 0.0012049 0.0000683 0.0001572 -0.0000534 + 3 -0.0001128 0.0020094 -0.0009476 0.0000122 -0.0000805 -0.0001013 + 7 8 9 10 + 1 0.0011787 0.0002275 -0.0000751 0.0007176 + 2 -0.0011540 -0.0003862 0.0000746 -0.0013418 + 3 -0.0012956 0.0001026 -0.0002494 0.0006630 + Max gradient component = 2.404E-03 + RMS gradient = 8.630E-04 + Gradient time: CPU 6.05 s wall 6.49 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2519734614 -0.2530162324 -0.1020532025 + 2 C -0.0330114989 0.5482633355 0.0432375108 + 3 N -1.2143343111 -0.2898857715 -0.1935172656 + 4 H 2.1287936991 0.3878256853 -0.0239576252 + 5 H 1.2778849195 -0.7404993733 -1.0771758884 + 6 H 1.3213474300 -1.0243112881 0.6661036293 + 7 H -0.0139904600 1.3547096677 -0.6936610438 + 8 H -0.0593741730 1.0104979842 1.0317172113 + 9 H -0.9579746514 -1.2689616101 -0.1920846534 + 10 H -1.8973175625 -0.1762248646 0.5417490680 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149562385 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -110.000 -110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011579 0.045004 0.051347 0.074776 0.082738 0.083779 + 0.099592 0.136260 0.159960 0.160018 0.160071 0.161920 + 0.164967 0.228059 0.329357 0.344242 0.347123 0.347505 + 0.348366 0.349110 0.375776 0.454794 0.461406 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001527 + Step Taken. Stepsize is 0.016524 + + Maximum Tolerance Cnvgd? + Gradient 0.000605 0.000300 NO + Displacement 0.009621 0.001200 NO + Energy change -0.000038 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.014104 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2522272654 -0.2534344636 -0.1023421300 + 2 C -0.0317599702 0.5476827341 0.0415132040 + 3 N -1.2155997278 -0.2891799303 -0.1951502850 + 4 H 2.1292563912 0.3870082084 -0.0228274389 + 5 H 1.2799956921 -0.7414774197 -1.0771239534 + 6 H 1.3198264220 -1.0243367422 0.6663407044 + 7 H -0.0167301111 1.3566750608 -0.6923909372 + 8 H -0.0606956315 1.0104739452 1.0298633898 + 9 H -0.9581474698 -1.2683695074 -0.1921741724 + 10 H -1.8943760071 -0.1766443525 0.5446493593 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1540244417 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520232 + N ( 3) 2.469830 1.468954 + H ( 4) 1.088885 2.167936 3.416868 + H ( 5) 1.090485 2.152669 2.685228 1.762460 + H ( 6) 1.090749 2.165281 2.776870 1.766925 1.766710 + H ( 7) 2.133275 1.092387 2.096038 2.448229 2.496350 3.049877 + H ( 8) 2.145488 1.091718 2.126867 2.508537 3.050604 2.485648 + H ( 9) 2.433910 2.052035 1.012474 3.507280 2.463744 2.446582 + H ( 10) 3.213348 2.060858 1.010299 4.102359 3.609130 3.326333 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.757256 + H ( 9) 2.833257 2.737138 + H ( 10) 2.721560 2.237647 1.615951 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0876619861 3.49E-02 + 2 -134.9340024593 1.34E-02 + 3 -135.0980995447 3.97E-03 + 4 -135.1192546736 2.89E-03 + 5 -135.1492715047 2.81E-04 + 6 -135.1495543995 6.19E-05 + 7 -135.1495701775 1.11E-05 + 8 -135.1495707178 2.60E-06 + 9 -135.1495707441 8.27E-07 + 10 -135.1495707470 2.27E-07 + 11 -135.1495707472 3.00E-08 + 12 -135.1495707471 4.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.37 s wall 25.28 s + SCF energy in the final basis set = -135.1495707471 + Total energy in the final basis set = -135.1495707471 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.526 -0.982 -0.826 -0.692 -0.558 -0.521 + -0.500 -0.440 -0.419 -0.409 -0.301 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.169 0.230 + 0.249 0.290 0.310 0.354 0.365 0.383 0.449 0.463 + 0.472 0.481 0.495 0.505 0.520 0.536 0.558 0.571 + 0.599 0.611 0.640 0.657 0.711 0.810 0.831 0.875 + 0.910 0.962 1.007 1.013 1.040 1.055 1.078 1.098 + 1.121 1.136 1.161 1.165 1.208 1.229 1.263 1.288 + 1.307 1.324 1.356 1.382 1.410 1.436 1.462 1.533 + 1.541 1.566 1.604 1.636 1.694 1.760 1.831 1.857 + 2.216 2.294 2.309 2.336 2.425 2.444 2.482 2.570 + 2.589 2.623 2.653 2.725 2.796 2.805 2.828 2.842 + 2.889 2.906 2.949 2.996 3.014 3.050 3.083 3.088 + 3.104 3.105 3.139 3.163 3.222 3.240 3.289 3.298 + 3.325 3.337 3.370 3.406 3.417 3.432 3.467 3.487 + 3.508 3.529 3.557 3.592 3.629 3.667 3.694 3.738 + 3.768 3.779 3.815 3.847 3.873 3.883 3.894 3.931 + 3.969 3.984 4.006 4.021 4.048 4.065 4.075 4.111 + 4.178 4.190 4.226 4.232 4.269 4.286 4.321 4.357 + 4.420 4.468 4.499 4.645 4.729 4.752 4.794 4.800 + 4.830 4.843 4.869 4.949 4.967 5.032 5.157 5.188 + 5.221 5.281 5.294 5.309 5.334 5.377 5.380 5.473 + 5.479 5.557 5.639 5.723 5.771 5.798 5.845 5.896 + 5.948 6.080 6.167 6.736 11.822 12.917 13.494 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.526 -0.982 -0.826 -0.692 -0.558 -0.521 + -0.500 -0.440 -0.419 -0.409 -0.301 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.169 0.230 + 0.249 0.290 0.310 0.354 0.365 0.383 0.449 0.463 + 0.472 0.481 0.495 0.505 0.520 0.536 0.558 0.571 + 0.599 0.611 0.640 0.657 0.711 0.810 0.831 0.875 + 0.910 0.962 1.007 1.013 1.040 1.055 1.078 1.098 + 1.121 1.136 1.161 1.165 1.208 1.229 1.263 1.288 + 1.307 1.324 1.356 1.382 1.410 1.436 1.462 1.533 + 1.541 1.566 1.604 1.636 1.694 1.760 1.831 1.857 + 2.216 2.294 2.309 2.336 2.425 2.444 2.482 2.570 + 2.589 2.623 2.653 2.725 2.796 2.805 2.828 2.842 + 2.889 2.906 2.949 2.996 3.014 3.050 3.083 3.088 + 3.104 3.105 3.139 3.163 3.222 3.240 3.289 3.298 + 3.325 3.337 3.370 3.406 3.417 3.432 3.467 3.487 + 3.508 3.529 3.557 3.592 3.629 3.667 3.694 3.738 + 3.768 3.779 3.815 3.847 3.873 3.883 3.894 3.931 + 3.969 3.984 4.006 4.021 4.048 4.065 4.075 4.111 + 4.178 4.190 4.226 4.232 4.269 4.286 4.321 4.357 + 4.420 4.468 4.499 4.645 4.729 4.752 4.794 4.800 + 4.830 4.843 4.869 4.949 4.967 5.032 5.157 5.188 + 5.221 5.281 5.294 5.309 5.334 5.377 5.380 5.473 + 5.479 5.557 5.639 5.723 5.771 5.798 5.845 5.896 + 5.948 6.080 6.167 6.736 11.822 12.917 13.494 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341483 0.000000 + 2 C -0.086673 0.000000 + 3 N -0.419662 0.000000 + 4 H 0.106385 0.000000 + 5 H 0.115349 0.000000 + 6 H 0.102162 0.000000 + 7 H 0.093130 0.000000 + 8 H 0.089851 0.000000 + 9 H 0.172160 0.000000 + 10 H 0.168780 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5432 Y -0.3460 Z 1.2124 + Tot 1.3729 + Quadrupole Moments (Debye-Ang) + XX -21.5285 XY 0.6362 YY -19.6743 + XZ -2.6445 YZ 0.0271 ZZ -21.5164 + Octopole Moments (Debye-Ang^2) + XXX -4.6806 XXY 0.6863 XYY -2.5340 + YYY -1.0968 XXZ 6.3629 XYZ 0.1548 + YYZ 0.9196 XZZ -0.4144 YZZ 0.5818 + ZZZ 4.8876 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.9830 XXXY 3.3246 XXYY -39.0684 + XYYY 2.5621 YYYY -61.6473 XXXZ -8.5233 + XXYZ -1.3324 XYYZ 0.6726 YYYZ -2.7912 + XXZZ -37.5973 XYZZ -1.0650 YYZZ -16.3823 + XZZZ -1.7877 YZZZ -2.1872 ZZZZ -39.6957 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001804 -0.0010041 -0.0006090 -0.0000339 -0.0000064 0.0000346 + 2 -0.0000914 0.0009525 0.0014547 0.0000776 0.0001423 -0.0000258 + 3 0.0000081 0.0015940 -0.0013358 0.0000191 -0.0000637 -0.0001008 + 7 8 9 10 + 1 0.0007288 -0.0000322 0.0000541 0.0006878 + 2 -0.0009134 -0.0001621 -0.0000753 -0.0013590 + 3 -0.0009374 0.0000426 -0.0000813 0.0008552 + Max gradient component = 1.594E-03 + RMS gradient = 6.868E-04 + Gradient time: CPU 6.10 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2522272654 -0.2534344636 -0.1023421300 + 2 C -0.0317599702 0.5476827341 0.0415132040 + 3 N -1.2155997278 -0.2891799303 -0.1951502850 + 4 H 2.1292563912 0.3870082084 -0.0228274389 + 5 H 1.2799956921 -0.7414774197 -1.0771239534 + 6 H 1.3198264220 -1.0243367422 0.6663407044 + 7 H -0.0167301111 1.3566750608 -0.6923909372 + 8 H -0.0606956315 1.0104739452 1.0298633898 + 9 H -0.9581474698 -1.2683695074 -0.1921741724 + 10 H -1.8943760071 -0.1766443525 0.5446493593 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149570747 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -110.000 -110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011610 0.044246 0.046827 0.074768 0.082666 0.083765 + 0.102741 0.136344 0.159541 0.159986 0.160027 0.161546 + 0.165251 0.228218 0.328217 0.344185 0.347127 0.347463 + 0.348402 0.348980 0.368320 0.456224 0.461682 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003820 + + Maximum Tolerance Cnvgd? + Gradient 0.000129 0.000300 YES + Displacement 0.001620 0.001200 NO + Energy change -0.000008 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003770 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2521292368 -0.2533693254 -0.1023959080 + 2 C -0.0316375696 0.5475785254 0.0411188465 + 3 N -1.2158218641 -0.2892199478 -0.1949694239 + 4 H 2.1293149849 0.3868715348 -0.0227448955 + 5 H 1.2803944574 -0.7419026549 -1.0769308045 + 6 H 1.3193873022 -1.0239613061 0.6666543742 + 7 H -0.0168848134 1.3571469192 -0.6921549715 + 8 H -0.0605825749 1.0106642442 1.0294512305 + 9 H -0.9584550702 -1.2683604796 -0.1931932513 + 10 H -1.8938472359 -0.1770499770 0.5455225440 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1541345134 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519925 + N ( 3) 2.469947 1.469102 + H ( 4) 1.088902 2.167861 3.417119 + H ( 5) 1.090496 2.152725 2.685865 1.762415 + H ( 6) 1.090768 2.164786 2.776603 1.766834 1.766682 + H ( 7) 2.133536 1.092387 2.096465 2.448615 2.497398 3.049863 + H ( 8) 2.145244 1.091827 2.126848 2.508363 3.050665 2.485083 + H ( 9) 2.434160 2.052201 1.012402 3.507587 2.463858 2.446964 + H ( 10) 3.212910 2.060906 1.010262 4.102045 3.609325 3.325178 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756669 + H ( 9) 2.833515 2.737698 + H ( 10) 2.721873 2.237345 1.616050 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0877659336 3.49E-02 + 2 -134.9340114104 1.34E-02 + 3 -135.0980993970 3.97E-03 + 4 -135.1192568214 2.89E-03 + 5 -135.1492720368 2.81E-04 + 6 -135.1495546852 6.19E-05 + 7 -135.1495704714 1.11E-05 + 8 -135.1495710116 2.60E-06 + 9 -135.1495710379 8.28E-07 + 10 -135.1495710408 2.27E-07 + 11 -135.1495710410 3.00E-08 + 12 -135.1495710409 4.43E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.39 s wall 26.18 s + SCF energy in the final basis set = -135.1495710409 + Total energy in the final basis set = -135.1495710409 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.526 -0.982 -0.826 -0.692 -0.558 -0.521 + -0.500 -0.440 -0.419 -0.409 -0.301 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.169 0.230 + 0.249 0.290 0.310 0.354 0.365 0.383 0.449 0.463 + 0.472 0.481 0.495 0.505 0.520 0.536 0.558 0.571 + 0.599 0.611 0.639 0.657 0.711 0.810 0.830 0.875 + 0.911 0.962 1.007 1.013 1.040 1.055 1.078 1.098 + 1.121 1.136 1.161 1.165 1.209 1.229 1.263 1.288 + 1.307 1.324 1.356 1.382 1.410 1.436 1.462 1.533 + 1.541 1.566 1.604 1.636 1.694 1.760 1.831 1.857 + 2.216 2.294 2.309 2.336 2.425 2.444 2.482 2.570 + 2.589 2.623 2.653 2.725 2.796 2.805 2.828 2.842 + 2.889 2.906 2.949 2.996 3.014 3.050 3.083 3.088 + 3.104 3.104 3.139 3.163 3.222 3.240 3.289 3.298 + 3.325 3.337 3.370 3.406 3.417 3.432 3.467 3.487 + 3.508 3.529 3.557 3.592 3.629 3.667 3.694 3.738 + 3.768 3.780 3.815 3.846 3.873 3.883 3.894 3.932 + 3.969 3.984 4.006 4.021 4.048 4.065 4.074 4.111 + 4.178 4.190 4.226 4.232 4.268 4.286 4.321 4.358 + 4.420 4.467 4.499 4.645 4.729 4.752 4.794 4.800 + 4.830 4.843 4.869 4.949 4.967 5.032 5.158 5.187 + 5.221 5.281 5.294 5.309 5.334 5.377 5.380 5.473 + 5.479 5.557 5.639 5.723 5.771 5.798 5.845 5.896 + 5.948 6.080 6.167 6.736 11.822 12.916 13.495 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.526 -0.982 -0.826 -0.692 -0.558 -0.521 + -0.500 -0.440 -0.419 -0.409 -0.301 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.169 0.230 + 0.249 0.290 0.310 0.354 0.365 0.383 0.449 0.463 + 0.472 0.481 0.495 0.505 0.520 0.536 0.558 0.571 + 0.599 0.611 0.639 0.657 0.711 0.810 0.830 0.875 + 0.911 0.962 1.007 1.013 1.040 1.055 1.078 1.098 + 1.121 1.136 1.161 1.165 1.209 1.229 1.263 1.288 + 1.307 1.324 1.356 1.382 1.410 1.436 1.462 1.533 + 1.541 1.566 1.604 1.636 1.694 1.760 1.831 1.857 + 2.216 2.294 2.309 2.336 2.425 2.444 2.482 2.570 + 2.589 2.623 2.653 2.725 2.796 2.805 2.828 2.842 + 2.889 2.906 2.949 2.996 3.014 3.050 3.083 3.088 + 3.104 3.104 3.139 3.163 3.222 3.240 3.289 3.298 + 3.325 3.337 3.370 3.406 3.417 3.432 3.467 3.487 + 3.508 3.529 3.557 3.592 3.629 3.667 3.694 3.738 + 3.768 3.780 3.815 3.846 3.873 3.883 3.894 3.932 + 3.969 3.984 4.006 4.021 4.048 4.065 4.074 4.111 + 4.178 4.190 4.226 4.232 4.268 4.286 4.321 4.358 + 4.420 4.467 4.499 4.645 4.729 4.752 4.794 4.800 + 4.830 4.843 4.869 4.949 4.967 5.032 5.158 5.187 + 5.221 5.281 5.294 5.309 5.334 5.377 5.380 5.473 + 5.479 5.557 5.639 5.723 5.771 5.798 5.845 5.896 + 5.948 6.080 6.167 6.736 11.822 12.916 13.495 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341427 0.000000 + 2 C -0.086612 0.000000 + 3 N -0.419767 0.000000 + 4 H 0.106372 0.000000 + 5 H 0.115307 0.000000 + 6 H 0.102170 0.000000 + 7 H 0.093122 0.000000 + 8 H 0.089806 0.000000 + 9 H 0.172197 0.000000 + 10 H 0.168834 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5446 Y -0.3467 Z 1.2117 + Tot 1.3730 + Quadrupole Moments (Debye-Ang) + XX -21.5323 XY 0.6378 YY -19.6729 + XZ -2.6448 YZ 0.0298 ZZ -21.5148 + Octopole Moments (Debye-Ang^2) + XXX -4.6606 XXY 0.6828 XYY -2.5349 + YYY -1.0931 XXZ 6.3656 XYZ 0.1539 + YYZ 0.9173 XZZ -0.4172 YZZ 0.5783 + ZZZ 4.8908 + Hexadecapole Moments (Debye-Ang^3) + XXXX -173.0163 XXXY 3.3229 XXYY -39.0690 + XYYY 2.5580 YYYY -61.6429 XXXZ -8.5281 + XXYZ -1.3286 XYYZ 0.6750 YYYZ -2.7836 + XXZZ -37.5912 XYZZ -1.0652 YYZZ -16.3815 + XZZZ -1.7850 YZZZ -2.1837 ZZZZ -39.6932 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000511 -0.0008023 -0.0006965 -0.0000148 0.0000144 0.0000231 + 2 0.0000108 0.0007997 0.0013135 0.0000643 0.0001298 -0.0000183 + 3 0.0000021 0.0014457 -0.0012806 0.0000251 -0.0000610 -0.0000872 + 7 8 9 10 + 1 0.0007259 -0.0000378 0.0000370 0.0006998 + 2 -0.0008363 -0.0000941 -0.0000301 -0.0013394 + 3 -0.0008514 0.0000666 -0.0000892 0.0008298 + Max gradient component = 1.446E-03 + RMS gradient = 6.379E-04 + Gradient time: CPU 6.18 s wall 6.72 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2521292368 -0.2533693254 -0.1023959080 + 2 C -0.0316375696 0.5475785254 0.0411188465 + 3 N -1.2158218641 -0.2892199478 -0.1949694239 + 4 H 2.1293149849 0.3868715348 -0.0227448955 + 5 H 1.2803944574 -0.7419026549 -1.0769308045 + 6 H 1.3193873022 -1.0239613061 0.6666543742 + 7 H -0.0168848134 1.3571469192 -0.6921549715 + 8 H -0.0605825749 1.0106642442 1.0294512305 + 9 H -0.9584550702 -1.2683604796 -0.1931932513 + 10 H -1.8938472359 -0.1770499770 0.5455225440 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149571041 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -110.000 -110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011645 0.040403 0.049029 0.074831 0.081881 0.083708 + 0.097744 0.136221 0.155537 0.159968 0.160911 0.161627 + 0.165350 0.228899 0.314397 0.344416 0.345179 0.347146 + 0.348239 0.349328 0.374680 0.454760 0.461254 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.000759 + + Maximum Tolerance Cnvgd? + Gradient 0.000031 0.000300 YES + Displacement 0.000352 0.001200 YES + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519925 + N ( 3) 2.469947 1.469102 + H ( 4) 1.088902 2.167861 3.417119 + H ( 5) 1.090496 2.152725 2.685865 1.762415 + H ( 6) 1.090768 2.164786 2.776603 1.766834 1.766682 + H ( 7) 2.133536 1.092387 2.096465 2.448615 2.497398 3.049863 + H ( 8) 2.145244 1.091827 2.126848 2.508363 3.050665 2.485083 + H ( 9) 2.434160 2.052201 1.012402 3.507587 2.463858 2.446964 + H ( 10) 3.212910 2.060906 1.010262 4.102045 3.609325 3.325178 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756669 + H ( 9) 2.833515 2.737698 + H ( 10) 2.721873 2.237345 1.616050 + + Final energy is -135.149571040892 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2521292368 -0.2533693254 -0.1023959080 + 2 C -0.0316375696 0.5475785254 0.0411188465 + 3 N -1.2158218641 -0.2892199478 -0.1949694239 + 4 H 2.1293149849 0.3868715348 -0.0227448955 + 5 H 1.2803944574 -0.7419026549 -1.0769308045 + 6 H 1.3193873022 -1.0239613061 0.6666543742 + 7 H -0.0168848134 1.3571469192 -0.6921549715 + 8 H -0.0605825749 1.0106642442 1.0294512305 + 9 H -0.9584550702 -1.2683604796 -0.1931932513 + 10 H -1.8938472359 -0.1770499770 0.5455225440 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.091827 +H 1 1.092387 2 107.077104 +N 1 1.469102 2 111.449970 3 119.087986 0 +H 4 1.010262 1 111.096795 2 -7.951817 0 +H 4 1.012402 1 110.224006 2 109.319669 0 +C 1 1.519925 2 109.351929 3 -117.256984 0 +H 7 1.088902 1 111.324998 2 61.843066 0 +H 7 1.090496 1 110.020122 2 -178.551337 0 +H 7 1.090768 1 110.964647 2 -58.868051 0 +$end + +PES scan, value: -110.0000 energy: -135.1495710409 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519925 + N ( 3) 2.469947 1.469102 + H ( 4) 1.088902 2.167861 3.417119 + H ( 5) 1.090496 2.152725 2.685865 1.762415 + H ( 6) 1.090768 2.164786 2.776603 1.766834 1.766682 + H ( 7) 2.133536 1.092387 2.096465 2.448615 2.497398 3.049863 + H ( 8) 2.145244 1.091827 2.126848 2.508363 3.050665 2.485083 + H ( 9) 2.434160 2.052201 1.012402 3.507587 2.463858 2.446964 + H ( 10) 3.212910 2.060906 1.010262 4.102045 3.609325 3.325178 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756669 + H ( 9) 2.833515 2.737698 + H ( 10) 2.721873 2.237345 1.616050 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0877659301 3.49E-02 + 2 -134.9340114069 1.34E-02 + 3 -135.0980993935 3.97E-03 + 4 -135.1192568179 2.89E-03 + 5 -135.1492720333 2.81E-04 + 6 -135.1495546817 6.19E-05 + 7 -135.1495704679 1.11E-05 + 8 -135.1495710081 2.60E-06 + 9 -135.1495710344 8.28E-07 + 10 -135.1495710373 2.27E-07 + 11 -135.1495710375 3.00E-08 + 12 -135.1495710374 4.43E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 24.40 s + SCF energy in the final basis set = -135.1495710374 + Total energy in the final basis set = -135.1495710374 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.526 -0.982 -0.826 -0.692 -0.558 -0.521 + -0.500 -0.440 -0.419 -0.409 -0.301 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.169 0.230 + 0.249 0.290 0.310 0.354 0.365 0.383 0.449 0.463 + 0.472 0.481 0.495 0.505 0.520 0.536 0.558 0.571 + 0.599 0.611 0.639 0.657 0.711 0.810 0.830 0.875 + 0.911 0.962 1.007 1.013 1.040 1.055 1.078 1.098 + 1.121 1.136 1.161 1.165 1.209 1.229 1.263 1.288 + 1.307 1.324 1.356 1.382 1.410 1.436 1.462 1.533 + 1.541 1.566 1.604 1.636 1.694 1.760 1.831 1.857 + 2.216 2.294 2.309 2.336 2.425 2.444 2.482 2.570 + 2.589 2.623 2.653 2.725 2.796 2.805 2.828 2.842 + 2.889 2.906 2.949 2.996 3.014 3.050 3.083 3.088 + 3.104 3.104 3.139 3.163 3.222 3.240 3.289 3.298 + 3.325 3.337 3.370 3.406 3.417 3.432 3.467 3.487 + 3.508 3.529 3.557 3.592 3.629 3.667 3.694 3.738 + 3.768 3.780 3.815 3.846 3.873 3.883 3.894 3.932 + 3.969 3.984 4.006 4.021 4.048 4.065 4.074 4.111 + 4.178 4.190 4.226 4.232 4.268 4.286 4.321 4.358 + 4.420 4.467 4.499 4.645 4.729 4.752 4.794 4.800 + 4.830 4.843 4.869 4.949 4.967 5.032 5.158 5.187 + 5.221 5.281 5.294 5.309 5.334 5.377 5.380 5.473 + 5.479 5.557 5.639 5.723 5.771 5.798 5.845 5.896 + 5.948 6.080 6.167 6.736 11.822 12.916 13.495 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.526 -0.982 -0.826 -0.692 -0.558 -0.521 + -0.500 -0.440 -0.419 -0.409 -0.301 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.169 0.230 + 0.249 0.290 0.310 0.354 0.365 0.383 0.449 0.463 + 0.472 0.481 0.495 0.505 0.520 0.536 0.558 0.571 + 0.599 0.611 0.639 0.657 0.711 0.810 0.830 0.875 + 0.911 0.962 1.007 1.013 1.040 1.055 1.078 1.098 + 1.121 1.136 1.161 1.165 1.209 1.229 1.263 1.288 + 1.307 1.324 1.356 1.382 1.410 1.436 1.462 1.533 + 1.541 1.566 1.604 1.636 1.694 1.760 1.831 1.857 + 2.216 2.294 2.309 2.336 2.425 2.444 2.482 2.570 + 2.589 2.623 2.653 2.725 2.796 2.805 2.828 2.842 + 2.889 2.906 2.949 2.996 3.014 3.050 3.083 3.088 + 3.104 3.104 3.139 3.163 3.222 3.240 3.289 3.298 + 3.325 3.337 3.370 3.406 3.417 3.432 3.467 3.487 + 3.508 3.529 3.557 3.592 3.629 3.667 3.694 3.738 + 3.768 3.780 3.815 3.846 3.873 3.883 3.894 3.932 + 3.969 3.984 4.006 4.021 4.048 4.065 4.074 4.111 + 4.178 4.190 4.226 4.232 4.268 4.286 4.321 4.358 + 4.420 4.467 4.499 4.645 4.729 4.752 4.794 4.800 + 4.830 4.843 4.869 4.949 4.967 5.032 5.158 5.187 + 5.221 5.281 5.294 5.309 5.334 5.377 5.380 5.473 + 5.479 5.557 5.639 5.723 5.771 5.798 5.845 5.896 + 5.948 6.080 6.167 6.736 11.822 12.916 13.495 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341427 0.000000 + 2 C -0.086612 0.000000 + 3 N -0.419767 0.000000 + 4 H 0.106372 0.000000 + 5 H 0.115307 0.000000 + 6 H 0.102170 0.000000 + 7 H 0.093122 0.000000 + 8 H 0.089806 0.000000 + 9 H 0.172197 0.000000 + 10 H 0.168834 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5446 Y -0.3467 Z 1.2117 + Tot 1.3730 + Quadrupole Moments (Debye-Ang) + XX -21.5323 XY 0.6378 YY -19.6729 + XZ -2.6448 YZ 0.0298 ZZ -21.5148 + Octopole Moments (Debye-Ang^2) + XXX -4.6606 XXY 0.6828 XYY -2.5349 + YYY -1.0931 XXZ 6.3656 XYZ 0.1539 + YYZ 0.9173 XZZ -0.4172 YZZ 0.5783 + ZZZ 4.8908 + Hexadecapole Moments (Debye-Ang^3) + XXXX -173.0163 XXXY 3.3229 XXYY -39.0690 + XYYY 2.5580 YYYY -61.6429 XXXZ -8.5281 + XXYZ -1.3286 XYYZ 0.6750 YYYZ -2.7836 + XXZZ -37.5912 XYZZ -1.0652 YYZZ -16.3815 + XZZZ -1.7850 YZZZ -2.1837 ZZZZ -39.6932 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000511 -0.0008023 -0.0006965 -0.0000148 0.0000144 0.0000231 + 2 0.0000108 0.0007997 0.0013135 0.0000643 0.0001298 -0.0000183 + 3 0.0000021 0.0014457 -0.0012806 0.0000251 -0.0000610 -0.0000872 + 7 8 9 10 + 1 0.0007259 -0.0000378 0.0000370 0.0006998 + 2 -0.0008363 -0.0000941 -0.0000301 -0.0013394 + 3 -0.0008514 0.0000666 -0.0000892 0.0008298 + Max gradient component = 1.446E-03 + RMS gradient = 6.379E-04 + Gradient time: CPU 6.16 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2521292368 -0.2533693254 -0.1023959080 + 2 C -0.0316375696 0.5475785254 0.0411188465 + 3 N -1.2158218641 -0.2892199478 -0.1949694239 + 4 H 2.1293149849 0.3868715348 -0.0227448955 + 5 H 1.2803944574 -0.7419026549 -1.0769308045 + 6 H 1.3193873022 -1.0239613061 0.6666543742 + 7 H -0.0168848134 1.3571469192 -0.6921549715 + 8 H -0.0605825749 1.0106642442 1.0294512305 + 9 H -0.9584550702 -1.2683604796 -0.1931932513 + 10 H -1.8938472359 -0.1770499770 0.5455225440 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149571037 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -110.000 -100.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056837 0.072540 0.079790 0.082713 + 0.083766 0.101259 0.134398 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219232 0.303738 0.345383 0.346023 + 0.347241 0.347554 0.349398 0.358479 0.455728 0.459287 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01517587 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01484379 + Step Taken. Stepsize is 0.171951 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171951 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.231203 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2766895302 -0.2580588009 -0.1055824968 + 2 C -0.0163335205 0.5283323254 0.0347070627 + 3 N -1.2132226089 -0.2965491410 -0.1778932582 + 4 H 2.1463614531 0.3923369850 -0.0258160629 + 5 H 1.3120239667 -0.7480415856 -1.0791616149 + 6 H 1.3517020638 -1.0264300115 0.6649827976 + 7 H -0.0744704083 1.3678154998 -0.6618561279 + 8 H -0.0591622214 0.9983587284 1.0192771178 + 9 H -0.9905815147 -1.2841453629 -0.1824366776 + 10 H -1.9290098870 -0.1252211039 0.5141370007 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9408611800 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519869 + N ( 3) 2.491259 1.469072 + H ( 4) 1.088902 2.167812 3.432855 + H ( 5) 1.090499 2.152758 2.719007 1.762419 + H ( 6) 1.090776 2.164730 2.796785 1.766801 1.766668 + H ( 7) 2.185987 1.092388 2.073906 2.507628 2.563857 3.086565 + H ( 8) 2.151370 1.091850 2.107572 2.514720 3.055079 2.493157 + H ( 9) 2.489835 2.069151 1.012391 3.560272 2.528540 2.504162 + H ( 10) 3.267753 2.077334 1.010253 4.143437 3.664806 3.405584 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.721320 + H ( 9) 2.846401 2.742532 + H ( 10) 2.655454 2.239180 1.645894 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000037 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2585 shell pairs + There are 17753 function pairs ( 22237 Cartesian) + Smallest overlap matrix eigenvalue = 6.74E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0798295303 3.48E-02 + 2 -134.9340603917 1.34E-02 + 3 -135.0977284787 3.96E-03 + 4 -135.1186244309 2.89E-03 + 5 -135.1485547244 2.76E-04 + 6 -135.1488266681 6.13E-05 + 7 -135.1488421768 1.10E-05 + 8 -135.1488427042 2.66E-06 + 9 -135.1488427312 8.48E-07 + 10 -135.1488427343 2.14E-07 + 11 -135.1488427345 2.89E-08 + 12 -135.1488427344 4.46E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.35 s + SCF energy in the final basis set = -135.1488427344 + Total energy in the final basis set = -135.1488427344 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.527 -0.978 -0.825 -0.693 -0.559 -0.519 + -0.499 -0.441 -0.422 -0.409 -0.294 + -- Virtual -- + 0.069 0.102 0.108 0.133 0.149 0.154 0.170 0.230 + 0.250 0.291 0.307 0.352 0.367 0.384 0.454 0.463 + 0.474 0.484 0.495 0.507 0.522 0.534 0.560 0.573 + 0.597 0.606 0.642 0.657 0.711 0.810 0.820 0.870 + 0.916 0.962 1.005 1.017 1.033 1.061 1.080 1.095 + 1.117 1.127 1.154 1.169 1.206 1.229 1.276 1.294 + 1.312 1.329 1.354 1.379 1.418 1.439 1.449 1.523 + 1.550 1.569 1.605 1.634 1.699 1.758 1.829 1.859 + 2.209 2.290 2.301 2.333 2.420 2.432 2.498 2.566 + 2.581 2.624 2.668 2.720 2.794 2.804 2.826 2.843 + 2.886 2.908 2.958 2.986 3.010 3.049 3.079 3.083 + 3.096 3.110 3.148 3.155 3.231 3.253 3.282 3.308 + 3.323 3.346 3.366 3.396 3.417 3.432 3.467 3.487 + 3.511 3.535 3.542 3.582 3.625 3.679 3.707 3.726 + 3.767 3.772 3.812 3.835 3.847 3.885 3.893 3.945 + 3.968 3.996 4.017 4.030 4.056 4.073 4.085 4.113 + 4.171 4.183 4.222 4.237 4.245 4.282 4.315 4.377 + 4.400 4.465 4.489 4.650 4.695 4.739 4.780 4.798 + 4.827 4.841 4.892 4.963 4.994 5.037 5.148 5.169 + 5.204 5.265 5.289 5.308 5.319 5.372 5.382 5.465 + 5.479 5.532 5.662 5.732 5.770 5.791 5.851 5.913 + 5.955 6.099 6.156 6.711 11.848 12.884 13.476 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.527 -0.978 -0.825 -0.693 -0.559 -0.519 + -0.499 -0.441 -0.422 -0.409 -0.294 + -- Virtual -- + 0.069 0.102 0.108 0.133 0.149 0.154 0.170 0.230 + 0.250 0.291 0.307 0.352 0.367 0.384 0.454 0.463 + 0.474 0.484 0.495 0.507 0.522 0.534 0.560 0.573 + 0.597 0.606 0.642 0.657 0.711 0.810 0.820 0.870 + 0.916 0.962 1.005 1.017 1.033 1.061 1.080 1.095 + 1.117 1.127 1.154 1.169 1.206 1.229 1.276 1.294 + 1.312 1.329 1.354 1.379 1.418 1.439 1.449 1.523 + 1.550 1.569 1.605 1.634 1.699 1.758 1.829 1.859 + 2.209 2.290 2.301 2.333 2.420 2.432 2.498 2.566 + 2.581 2.624 2.668 2.720 2.794 2.804 2.826 2.843 + 2.886 2.908 2.958 2.986 3.010 3.049 3.079 3.083 + 3.096 3.110 3.148 3.155 3.231 3.253 3.282 3.308 + 3.323 3.346 3.366 3.396 3.417 3.432 3.467 3.487 + 3.511 3.535 3.542 3.582 3.625 3.679 3.707 3.726 + 3.767 3.772 3.812 3.835 3.847 3.885 3.893 3.945 + 3.968 3.996 4.017 4.030 4.056 4.073 4.085 4.113 + 4.171 4.183 4.222 4.237 4.245 4.282 4.315 4.377 + 4.400 4.465 4.489 4.650 4.695 4.739 4.780 4.798 + 4.827 4.841 4.892 4.963 4.994 5.037 5.148 5.169 + 5.204 5.265 5.289 5.308 5.319 5.372 5.382 5.465 + 5.479 5.532 5.662 5.732 5.770 5.791 5.851 5.913 + 5.955 6.099 6.156 6.711 11.848 12.884 13.476 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.339809 0.000000 + 2 C -0.084908 0.000000 + 3 N -0.436912 0.000000 + 4 H 0.107578 0.000000 + 5 H 0.114635 0.000000 + 6 H 0.104945 0.000000 + 7 H 0.096552 0.000000 + 8 H 0.086052 0.000000 + 9 H 0.176860 0.000000 + 10 H 0.175008 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.4630 Y -0.3101 Z 1.1458 + Tot 1.2741 + Quadrupole Moments (Debye-Ang) + XX -21.0828 XY 0.4432 YY -19.5671 + XZ -2.4904 YZ 0.0783 ZZ -21.7046 + Octopole Moments (Debye-Ang^2) + XXX -5.9963 XXY 0.9927 XYY -2.8769 + YYY -0.7035 XXZ 6.1753 XYZ 0.0614 + YYZ 0.8480 XZZ -0.5240 YZZ 0.6464 + ZZZ 4.6560 + Hexadecapole Moments (Debye-Ang^3) + XXXX -173.6777 XXXY 3.2173 XXYY -39.3496 + XYYY 2.7514 YYYY -60.7413 XXXZ -7.9290 + XXYZ -1.1540 XYYZ 0.9593 YYYZ -2.7648 + XXZZ -38.1543 XYZZ -1.1899 YYZZ -16.3908 + XZZZ -1.2547 YZZZ -2.1534 ZZZZ -39.4690 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0030872 0.0097114 -0.0026470 0.0004196 -0.0002700 0.0006977 + 2 -0.0016091 -0.0054469 0.0033851 -0.0000816 0.0003227 -0.0005766 + 3 0.0033597 -0.0055789 0.0041389 -0.0000132 -0.0000690 -0.0000542 + 7 8 9 10 + 1 -0.0067227 -0.0031548 0.0011333 -0.0022548 + 2 0.0021641 0.0017848 -0.0015229 0.0015803 + 3 0.0034243 -0.0027417 -0.0029242 0.0004583 + Max gradient component = 9.711E-03 + RMS gradient = 3.253E-03 + Gradient time: CPU 6.05 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2766895302 -0.2580588009 -0.1055824968 + 2 C -0.0163335205 0.5283323254 0.0347070627 + 3 N -1.2132226089 -0.2965491410 -0.1778932582 + 4 H 2.1463614531 0.3923369850 -0.0258160629 + 5 H 1.3120239667 -0.7480415856 -1.0791616149 + 6 H 1.3517020638 -1.0264300115 0.6649827976 + 7 H -0.0744704083 1.3678154998 -0.6618561279 + 8 H -0.0591622214 0.9983587284 1.0192771178 + 9 H -0.9905815147 -1.2841453629 -0.1824366776 + 10 H -1.9290098870 -0.1252211039 0.5141370007 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148842734 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -100.148 -100.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.961300 0.045001 0.061536 0.072640 0.081692 0.082826 + 0.083778 0.119840 0.138114 0.160000 0.161535 0.232670 + 0.312118 0.345386 0.347005 0.347539 0.347832 0.349479 + 0.358933 0.456519 0.462233 1.045695 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003648 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00086301 + Step Taken. Stepsize is 0.079862 + + Maximum Tolerance Cnvgd? + Gradient 0.006593 0.000300 NO + Displacement 0.038210 0.001200 NO + Energy change 0.000728 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.095823 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2659721054 -0.2548706719 -0.1091647114 + 2 C -0.0195986285 0.5331804894 0.0384737232 + 3 N -1.2046527479 -0.3058858847 -0.1789067141 + 4 H 2.1370314881 0.3929496851 -0.0273815040 + 5 H 1.2997919433 -0.7426607304 -1.0840070280 + 6 H 1.3359783683 -1.0245823728 0.6599055077 + 7 H -0.0518536451 1.3709138667 -0.6620885761 + 8 H -0.0518241686 0.9985796696 1.0274691027 + 9 H -0.9753022916 -1.2904083685 -0.1613988919 + 10 H -1.9315455704 -0.1288181495 0.4974568324 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1249202084 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.515095 + N ( 3) 2.472135 1.468210 + H ( 4) 1.088625 2.162188 3.417336 + H ( 5) 1.090596 2.151401 2.698559 1.762679 + H ( 6) 1.090333 2.156477 2.770368 1.767328 1.766924 + H ( 7) 2.164617 1.092532 2.091427 2.480017 2.544044 3.067922 + H ( 8) 2.144682 1.093502 2.118015 2.504114 3.052395 2.480783 + H ( 9) 2.469489 2.068525 1.011035 3.540943 2.515410 2.467230 + H ( 10) 3.256992 2.074717 1.008560 4.135337 3.649572 3.391975 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.730098 + H ( 9) 2.861133 2.739651 + H ( 10) 2.669641 2.255059 1.642493 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000037 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2585 shell pairs + There are 17753 function pairs ( 22237 Cartesian) + Smallest overlap matrix eigenvalue = 6.67E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0895161724 3.49E-02 + 2 -134.9351657600 1.34E-02 + 3 -135.0982402182 3.96E-03 + 4 -135.1191442968 2.89E-03 + 5 -135.1491772934 2.73E-04 + 6 -135.1494425739 6.17E-05 + 7 -135.1494582547 1.11E-05 + 8 -135.1494587863 2.57E-06 + 9 -135.1494588117 8.21E-07 + 10 -135.1494588146 2.16E-07 + 11 -135.1494588147 2.87E-08 + 12 -135.1494588147 4.25E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.23 s wall 25.17 s + SCF energy in the final basis set = -135.1494588147 + Total energy in the final basis set = -135.1494588147 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.526 -0.979 -0.826 -0.692 -0.559 -0.521 + -0.501 -0.439 -0.421 -0.410 -0.295 + -- Virtual -- + 0.069 0.102 0.108 0.133 0.149 0.154 0.171 0.230 + 0.249 0.290 0.309 0.353 0.368 0.385 0.453 0.462 + 0.473 0.485 0.496 0.507 0.522 0.535 0.560 0.573 + 0.598 0.607 0.646 0.657 0.710 0.815 0.825 0.872 + 0.914 0.960 1.002 1.016 1.032 1.061 1.081 1.098 + 1.118 1.132 1.159 1.169 1.206 1.228 1.271 1.294 + 1.312 1.328 1.355 1.378 1.417 1.440 1.453 1.526 + 1.550 1.568 1.604 1.634 1.700 1.759 1.831 1.857 + 2.213 2.296 2.306 2.336 2.427 2.437 2.495 2.567 + 2.584 2.623 2.663 2.724 2.796 2.805 2.828 2.846 + 2.887 2.908 2.955 2.993 3.012 3.049 3.080 3.081 + 3.097 3.107 3.148 3.156 3.233 3.253 3.280 3.307 + 3.323 3.348 3.367 3.399 3.417 3.435 3.468 3.489 + 3.514 3.536 3.551 3.585 3.628 3.679 3.706 3.732 + 3.770 3.779 3.817 3.840 3.857 3.884 3.895 3.943 + 3.965 3.993 4.015 4.029 4.054 4.077 4.084 4.115 + 4.171 4.185 4.227 4.238 4.254 4.280 4.319 4.382 + 4.401 4.467 4.495 4.644 4.703 4.746 4.786 4.800 + 4.829 4.844 4.883 4.965 4.975 5.032 5.150 5.173 + 5.210 5.276 5.294 5.309 5.328 5.379 5.389 5.472 + 5.483 5.536 5.665 5.734 5.770 5.793 5.850 5.914 + 5.964 6.102 6.155 6.716 11.867 12.923 13.514 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.526 -0.979 -0.826 -0.692 -0.559 -0.521 + -0.501 -0.439 -0.421 -0.410 -0.295 + -- Virtual -- + 0.069 0.102 0.108 0.133 0.149 0.154 0.171 0.230 + 0.249 0.290 0.309 0.353 0.368 0.385 0.453 0.462 + 0.473 0.485 0.496 0.507 0.522 0.535 0.560 0.573 + 0.598 0.607 0.646 0.657 0.710 0.815 0.825 0.872 + 0.914 0.960 1.002 1.016 1.032 1.061 1.081 1.098 + 1.118 1.132 1.159 1.169 1.206 1.228 1.271 1.294 + 1.312 1.328 1.355 1.378 1.417 1.440 1.453 1.526 + 1.550 1.568 1.604 1.634 1.700 1.759 1.831 1.857 + 2.213 2.296 2.306 2.336 2.427 2.437 2.495 2.567 + 2.584 2.623 2.663 2.724 2.796 2.805 2.828 2.846 + 2.887 2.908 2.955 2.993 3.012 3.049 3.080 3.081 + 3.097 3.107 3.148 3.156 3.233 3.253 3.280 3.307 + 3.323 3.348 3.367 3.399 3.417 3.435 3.468 3.489 + 3.514 3.536 3.551 3.585 3.628 3.679 3.706 3.732 + 3.770 3.779 3.817 3.840 3.857 3.884 3.895 3.943 + 3.965 3.993 4.015 4.029 4.054 4.077 4.084 4.115 + 4.171 4.185 4.227 4.238 4.254 4.280 4.319 4.382 + 4.401 4.467 4.495 4.644 4.703 4.746 4.786 4.800 + 4.829 4.844 4.883 4.965 4.975 5.032 5.150 5.173 + 5.210 5.276 5.294 5.309 5.328 5.379 5.389 5.472 + 5.483 5.536 5.665 5.734 5.770 5.793 5.850 5.914 + 5.964 6.102 6.155 6.716 11.867 12.923 13.514 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.340195 0.000000 + 2 C -0.081819 0.000000 + 3 N -0.435561 0.000000 + 4 H 0.106815 0.000000 + 5 H 0.115221 0.000000 + 6 H 0.103590 0.000000 + 7 H 0.094427 0.000000 + 8 H 0.085886 0.000000 + 9 H 0.177162 0.000000 + 10 H 0.174472 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.4389 Y -0.2874 Z 1.1534 + Tot 1.2671 + Quadrupole Moments (Debye-Ang) + XX -21.0538 XY 0.4517 YY -19.5621 + XZ -2.4902 YZ 0.0171 ZZ -21.7364 + Octopole Moments (Debye-Ang^2) + XXX -6.2740 XXY 1.0774 XYY -2.8061 + YYY -0.7263 XXZ 6.0819 XYZ 0.1300 + YYZ 0.8966 XZZ -0.4270 YZZ 0.7130 + ZZZ 4.6683 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.1738 XXXY 2.7537 XXYY -39.1230 + XYYY 2.5001 YYYY -61.0449 XXXZ -7.6643 + XXYZ -1.2391 XYYZ 0.8784 YYYZ -2.9178 + XXZZ -37.8961 XYZZ -1.3041 YYZZ -16.4923 + XZZZ -1.1405 YZZZ -2.2347 ZZZZ -39.5435 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000824 0.0075535 -0.0024535 -0.0000934 -0.0000141 -0.0000349 + 2 -0.0004252 -0.0037386 -0.0003484 0.0001298 0.0001751 -0.0000357 + 3 0.0023892 -0.0048858 0.0047055 -0.0000456 -0.0001231 -0.0001321 + 7 8 9 10 + 1 -0.0029492 -0.0018117 0.0004015 -0.0006806 + 2 0.0020259 0.0018482 -0.0006466 0.0010154 + 3 0.0026153 -0.0014050 -0.0027846 -0.0003338 + Max gradient component = 7.554E-03 + RMS gradient = 2.362E-03 + Gradient time: CPU 6.04 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2659721054 -0.2548706719 -0.1091647114 + 2 C -0.0195986285 0.5331804894 0.0384737232 + 3 N -1.2046527479 -0.3058858847 -0.1789067141 + 4 H 2.1370314881 0.3929496851 -0.0273815040 + 5 H 1.2997919433 -0.7426607304 -1.0840070280 + 6 H 1.3359783683 -1.0245823728 0.6599055077 + 7 H -0.0518536451 1.3709138667 -0.6620885761 + 8 H -0.0518241686 0.9985796696 1.0274691027 + 9 H -0.9753022916 -1.2904083685 -0.1613988919 + 10 H -1.9315455704 -0.1288181495 0.4974568324 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149458815 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -100.000 -100.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.948590 0.033333 0.045014 0.071917 0.077992 0.082778 + 0.083761 0.106165 0.135710 0.159800 0.160000 0.165732 + 0.229491 0.329784 0.345389 0.346203 0.347512 0.347839 + 0.349530 0.374506 0.455996 0.466022 1.065294 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000006 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079965 + Step Taken. Stepsize is 0.148763 + + Maximum Tolerance Cnvgd? + Gradient 0.002859 0.000300 NO + Displacement 0.066144 0.001200 NO + Energy change -0.000616 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.149142 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2560373582 -0.2509924029 -0.1140634434 + 2 C -0.0284421722 0.5377190000 0.0485977440 + 3 N -1.1948647843 -0.3128564370 -0.1859847096 + 4 H 2.1299926865 0.3928782007 -0.0310288908 + 5 H 1.2840229164 -0.7315921154 -1.0925505355 + 6 H 1.3293453144 -1.0272846270 0.6483217594 + 7 H -0.0280881064 1.3655771534 -0.6643935989 + 8 H -0.0479811592 0.9913881084 1.0447205632 + 9 H -0.9525049523 -1.2904129780 -0.1153639492 + 10 H -1.9435202479 -0.1260263693 0.4621028013 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3222483351 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516051 + N ( 3) 2.452737 1.462549 + H ( 4) 1.088697 2.164754 3.402462 + H ( 5) 1.090503 2.153122 2.672468 1.762648 + H ( 6) 1.090520 2.156964 2.752837 1.766187 1.766387 + H ( 7) 2.136619 1.092568 2.099377 2.450430 2.510592 3.048218 + H ( 8) 2.141671 1.094741 2.128622 2.501804 3.051364 2.475722 + H ( 9) 2.440913 2.054955 1.009625 3.513171 2.503843 2.420598 + H ( 10) 3.253422 2.068591 1.007675 4.135934 3.633276 3.399793 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749710 + H ( 9) 2.865356 2.714880 + H ( 10) 2.676332 2.276209 1.634434 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000037 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17783 function pairs ( 22273 Cartesian) + Smallest overlap matrix eigenvalue = 6.64E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0999657976 3.50E-02 + 2 -134.9357839254 1.34E-02 + 3 -135.0985829753 3.96E-03 + 4 -135.1195798557 2.90E-03 + 5 -135.1496929325 2.70E-04 + 6 -135.1499515447 6.20E-05 + 7 -135.1499673042 1.12E-05 + 8 -135.1499678505 2.44E-06 + 9 -135.1499678737 7.83E-07 + 10 -135.1499678763 2.22E-07 + 11 -135.1499678765 2.90E-08 + 12 -135.1499678764 4.16E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.29 s wall 26.16 s + SCF energy in the final basis set = -135.1499678764 + Total energy in the final basis set = -135.1499678764 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.982 -0.826 -0.691 -0.560 -0.524 + -0.502 -0.437 -0.419 -0.411 -0.297 + -- Virtual -- + 0.069 0.101 0.109 0.133 0.149 0.154 0.171 0.230 + 0.248 0.290 0.310 0.354 0.369 0.386 0.451 0.462 + 0.471 0.485 0.496 0.506 0.522 0.536 0.559 0.574 + 0.599 0.608 0.652 0.658 0.709 0.818 0.831 0.873 + 0.912 0.957 0.999 1.014 1.028 1.063 1.080 1.101 + 1.121 1.138 1.165 1.169 1.206 1.224 1.267 1.293 + 1.312 1.327 1.356 1.378 1.418 1.438 1.460 1.530 + 1.550 1.568 1.602 1.636 1.700 1.761 1.829 1.856 + 2.219 2.301 2.306 2.341 2.431 2.441 2.487 2.569 + 2.587 2.623 2.659 2.730 2.801 2.807 2.830 2.849 + 2.890 2.907 2.952 2.999 3.017 3.043 3.074 3.084 + 3.098 3.107 3.148 3.158 3.233 3.251 3.277 3.306 + 3.325 3.348 3.373 3.401 3.417 3.438 3.469 3.489 + 3.514 3.536 3.565 3.584 3.636 3.680 3.701 3.737 + 3.771 3.783 3.820 3.847 3.867 3.881 3.897 3.938 + 3.960 3.984 4.014 4.024 4.055 4.076 4.092 4.116 + 4.166 4.189 4.227 4.241 4.267 4.276 4.323 4.383 + 4.405 4.473 4.499 4.643 4.713 4.756 4.794 4.801 + 4.832 4.844 4.871 4.949 4.975 5.034 5.146 5.180 + 5.219 5.286 5.299 5.310 5.337 5.380 5.391 5.481 + 5.483 5.546 5.669 5.736 5.771 5.794 5.843 5.914 + 5.975 6.101 6.165 6.725 11.905 12.988 13.515 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.982 -0.826 -0.691 -0.560 -0.524 + -0.502 -0.437 -0.419 -0.411 -0.297 + -- Virtual -- + 0.069 0.101 0.109 0.133 0.149 0.154 0.171 0.230 + 0.248 0.290 0.310 0.354 0.369 0.386 0.451 0.462 + 0.471 0.485 0.496 0.506 0.522 0.536 0.559 0.574 + 0.599 0.608 0.652 0.658 0.709 0.818 0.831 0.873 + 0.912 0.957 0.999 1.014 1.028 1.063 1.080 1.101 + 1.121 1.138 1.165 1.169 1.206 1.224 1.267 1.293 + 1.312 1.327 1.356 1.378 1.418 1.438 1.460 1.530 + 1.550 1.568 1.602 1.636 1.700 1.761 1.829 1.856 + 2.219 2.301 2.306 2.341 2.431 2.441 2.487 2.569 + 2.587 2.623 2.659 2.730 2.801 2.807 2.830 2.849 + 2.890 2.907 2.952 2.999 3.017 3.043 3.074 3.084 + 3.098 3.107 3.148 3.158 3.233 3.251 3.277 3.306 + 3.325 3.348 3.373 3.401 3.417 3.438 3.469 3.489 + 3.514 3.536 3.565 3.584 3.636 3.680 3.701 3.737 + 3.771 3.783 3.820 3.847 3.867 3.881 3.897 3.938 + 3.960 3.984 4.014 4.024 4.055 4.076 4.092 4.116 + 4.166 4.189 4.227 4.241 4.267 4.276 4.323 4.383 + 4.405 4.473 4.499 4.643 4.713 4.756 4.794 4.801 + 4.832 4.844 4.871 4.949 4.975 5.034 5.146 5.180 + 5.219 5.286 5.299 5.310 5.337 5.380 5.391 5.481 + 5.483 5.546 5.669 5.736 5.771 5.794 5.843 5.914 + 5.975 6.101 6.165 6.725 11.905 12.988 13.515 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341859 0.000000 + 2 C -0.080395 0.000000 + 3 N -0.428802 0.000000 + 4 H 0.106666 0.000000 + 5 H 0.116849 0.000000 + 6 H 0.101279 0.000000 + 7 H 0.092572 0.000000 + 8 H 0.085598 0.000000 + 9 H 0.175450 0.000000 + 10 H 0.172643 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.3954 Y -0.2537 Z 1.1832 + Tot 1.2730 + Quadrupole Moments (Debye-Ang) + XX -20.9415 XY 0.4152 YY -19.6262 + XZ -2.4940 YZ -0.1197 ZZ -21.8018 + Octopole Moments (Debye-Ang^2) + XXX -6.7083 XXY 1.2133 XYY -2.6691 + YYY -0.7936 XXZ 5.9456 XYZ 0.2527 + YYZ 1.0313 XZZ -0.2557 YZZ 0.8238 + ZZZ 4.7107 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.1583 XXXY 2.3168 XXYY -38.9503 + XYYY 2.3230 YYYY -61.3481 XXXZ -7.3002 + XXYZ -1.4086 XYYZ 0.7012 YYYZ -3.2633 + XXZZ -37.8075 XYZZ -1.3890 YYZZ -16.5932 + XZZZ -1.1010 YZZZ -2.3891 ZZZZ -39.7473 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0013894 0.0000142 -0.0003238 -0.0000089 0.0003205 -0.0003228 + 2 0.0005640 -0.0019455 -0.0008933 0.0000438 0.0000074 0.0002218 + 3 0.0005994 -0.0022966 0.0045429 -0.0000706 -0.0000793 -0.0000987 + 7 8 9 10 + 1 0.0010461 -0.0003375 0.0002260 0.0007756 + 2 0.0002945 0.0009325 0.0008588 -0.0000839 + 3 0.0003482 0.0002653 -0.0024398 -0.0007709 + Max gradient component = 4.543E-03 + RMS gradient = 1.208E-03 + Gradient time: CPU 6.14 s wall 6.60 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2560373582 -0.2509924029 -0.1140634434 + 2 C -0.0284421722 0.5377190000 0.0485977440 + 3 N -1.1948647843 -0.3128564370 -0.1859847096 + 4 H 2.1299926865 0.3928782007 -0.0310288908 + 5 H 1.2840229164 -0.7315921154 -1.0925505355 + 6 H 1.3293453144 -1.0272846270 0.6483217594 + 7 H -0.0280881064 1.3655771534 -0.6643935989 + 8 H -0.0479811592 0.9913881084 1.0447205632 + 9 H -0.9525049523 -1.2904129780 -0.1153639492 + 10 H -1.9435202479 -0.1260263693 0.4621028013 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149967876 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -100.000 -100.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.932010 0.019341 0.045009 0.072618 0.080317 0.082820 + 0.083769 0.114420 0.138633 0.159954 0.160000 0.161215 + 0.166327 0.232800 0.335239 0.345390 0.347046 0.347542 + 0.349339 0.357009 0.374009 0.457057 0.474657 1.095971 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000079 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00024483 + Step Taken. Stepsize is 0.104318 + + Maximum Tolerance Cnvgd? + Gradient 0.001672 0.000300 NO + Displacement 0.047732 0.001200 NO + Energy change -0.000509 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.093062 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2544886935 -0.2496973802 -0.1160584606 + 2 C -0.0320942402 0.5393893944 0.0547205124 + 3 N -1.1915998583 -0.3158032243 -0.1959503184 + 4 H 2.1287181309 0.3934998873 -0.0316027583 + 5 H 1.2765954455 -0.7231311324 -1.0980329626 + 6 H 1.3329615154 -1.0321664912 0.6400400373 + 7 H -0.0207837872 1.3614454485 -0.6648727898 + 8 H -0.0481024874 0.9852242527 1.0538497815 + 9 H -0.9457660325 -1.2891554084 -0.0812816505 + 10 H -1.9504205266 -0.1212078136 0.4395463494 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3279167350 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518920 + N ( 3) 2.448286 1.462410 + H ( 4) 1.088629 2.167451 3.399211 + H ( 5) 1.090368 2.153014 2.659259 1.763590 + H ( 6) 1.090917 2.162352 2.754173 1.765462 1.766233 + H ( 7) 2.126805 1.092574 2.098538 2.440965 2.493247 3.043814 + H ( 8) 2.142536 1.094205 2.135945 2.503376 3.050230 2.479605 + H ( 9) 2.433681 2.048626 1.010444 3.505175 2.508597 2.403944 + H ( 10) 3.255250 2.065056 1.008728 4.138391 3.624927 3.413304 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.759629 + H ( 9) 2.867378 2.695761 + H ( 10) 2.672359 2.284814 1.626252 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000036 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17783 function pairs ( 22273 Cartesian) + Smallest overlap matrix eigenvalue = 6.72E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0981388075 3.50E-02 + 2 -134.9352766396 1.34E-02 + 3 -135.0985573541 3.97E-03 + 4 -135.1196609061 2.90E-03 + 5 -135.1498638926 2.73E-04 + 6 -135.1501286643 6.23E-05 + 7 -135.1501445518 1.14E-05 + 8 -135.1501451167 2.41E-06 + 9 -135.1501451395 7.77E-07 + 10 -135.1501451420 2.27E-07 + 11 -135.1501451422 2.96E-08 + 12 -135.1501451421 4.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 25.72 s + SCF energy in the final basis set = -135.1501451421 + Total energy in the final basis set = -135.1501451421 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.983 -0.825 -0.691 -0.559 -0.525 + -0.501 -0.437 -0.417 -0.411 -0.300 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.154 0.171 0.229 + 0.247 0.290 0.311 0.354 0.368 0.386 0.449 0.461 + 0.469 0.485 0.495 0.506 0.523 0.536 0.558 0.574 + 0.599 0.609 0.653 0.659 0.708 0.818 0.833 0.873 + 0.910 0.954 0.996 1.013 1.026 1.063 1.079 1.102 + 1.122 1.141 1.167 1.169 1.206 1.221 1.267 1.293 + 1.311 1.327 1.356 1.379 1.419 1.433 1.462 1.531 + 1.548 1.567 1.600 1.639 1.697 1.759 1.824 1.856 + 2.221 2.302 2.304 2.343 2.428 2.442 2.483 2.569 + 2.589 2.623 2.657 2.731 2.802 2.808 2.832 2.848 + 2.893 2.906 2.950 2.999 3.018 3.035 3.071 3.086 + 3.098 3.108 3.148 3.160 3.229 3.249 3.276 3.306 + 3.327 3.347 3.376 3.402 3.416 3.439 3.468 3.488 + 3.512 3.533 3.569 3.580 3.641 3.680 3.697 3.738 + 3.772 3.783 3.820 3.849 3.863 3.878 3.898 3.935 + 3.957 3.979 4.012 4.021 4.055 4.074 4.097 4.112 + 4.159 4.188 4.220 4.242 4.270 4.277 4.324 4.377 + 4.408 4.477 4.498 4.645 4.716 4.761 4.798 4.802 + 4.833 4.841 4.871 4.937 4.978 5.037 5.140 5.181 + 5.221 5.286 5.301 5.311 5.340 5.376 5.387 5.480 + 5.483 5.551 5.663 5.730 5.768 5.793 5.837 5.908 + 5.977 6.093 6.165 6.731 11.920 12.973 13.500 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.983 -0.825 -0.691 -0.559 -0.525 + -0.501 -0.437 -0.417 -0.411 -0.300 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.154 0.171 0.229 + 0.247 0.290 0.311 0.354 0.368 0.386 0.449 0.461 + 0.469 0.485 0.495 0.506 0.523 0.536 0.558 0.574 + 0.599 0.609 0.653 0.659 0.708 0.818 0.833 0.873 + 0.910 0.954 0.996 1.013 1.026 1.063 1.079 1.102 + 1.122 1.141 1.167 1.169 1.206 1.221 1.267 1.293 + 1.311 1.327 1.356 1.379 1.419 1.433 1.462 1.531 + 1.548 1.567 1.600 1.639 1.697 1.759 1.824 1.856 + 2.221 2.302 2.304 2.343 2.428 2.442 2.483 2.569 + 2.589 2.623 2.657 2.731 2.802 2.808 2.832 2.848 + 2.893 2.906 2.950 2.999 3.018 3.035 3.071 3.086 + 3.098 3.108 3.148 3.160 3.229 3.249 3.276 3.306 + 3.327 3.347 3.376 3.402 3.416 3.439 3.468 3.488 + 3.512 3.533 3.569 3.580 3.641 3.680 3.697 3.738 + 3.772 3.783 3.820 3.849 3.863 3.878 3.898 3.935 + 3.957 3.979 4.012 4.021 4.055 4.074 4.097 4.112 + 4.159 4.188 4.220 4.242 4.270 4.277 4.324 4.377 + 4.408 4.477 4.498 4.645 4.716 4.761 4.798 4.802 + 4.833 4.841 4.871 4.937 4.978 5.037 5.140 5.181 + 5.221 5.286 5.301 5.311 5.340 5.376 5.387 5.480 + 5.483 5.551 5.663 5.730 5.768 5.793 5.837 5.908 + 5.977 6.093 6.165 6.731 11.920 12.973 13.500 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.342247 0.000000 + 2 C -0.082293 0.000000 + 3 N -0.423095 0.000000 + 4 H 0.106788 0.000000 + 5 H 0.118064 0.000000 + 6 H 0.100029 0.000000 + 7 H 0.093058 0.000000 + 8 H 0.086098 0.000000 + 9 H 0.173226 0.000000 + 10 H 0.170371 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.3795 Y -0.2254 Z 1.2203 + Tot 1.2976 + Quadrupole Moments (Debye-Ang) + XX -20.8933 XY 0.3781 YY -19.6673 + XZ -2.5049 YZ -0.2258 ZZ -21.8486 + Octopole Moments (Debye-Ang^2) + XXX -6.8980 XXY 1.2958 XYY -2.5974 + YYY -0.7784 XXZ 5.9156 XYZ 0.3415 + YYZ 1.1646 XZZ -0.1526 YZZ 0.9011 + ZZZ 4.8243 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.3745 XXXY 2.1175 XXYY -38.9476 + XYYY 2.2370 YYYY -61.4674 XXXZ -7.1814 + XXYZ -1.5381 XYYZ 0.5534 YYYZ -3.5284 + XXZZ -37.9340 XYZZ -1.4301 YYZZ -16.6425 + XZZZ -1.2499 YZZZ -2.4967 ZZZZ -39.9286 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0008169 -0.0033512 0.0005655 -0.0000054 0.0001899 -0.0001118 + 2 0.0004681 0.0000812 -0.0000259 -0.0000294 0.0000031 0.0000430 + 3 -0.0000114 0.0001746 0.0024867 -0.0000235 -0.0000856 -0.0000383 + 7 8 9 10 + 1 0.0021960 0.0003943 -0.0000195 0.0009591 + 2 -0.0007299 0.0002569 0.0007857 -0.0008528 + 3 -0.0010089 0.0004706 -0.0018592 -0.0001050 + Max gradient component = 3.351E-03 + RMS gradient = 1.021E-03 + Gradient time: CPU 6.14 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2544886935 -0.2496973802 -0.1160584606 + 2 C -0.0320942402 0.5393893944 0.0547205124 + 3 N -1.1915998583 -0.3158032243 -0.1959503184 + 4 H 2.1287181309 0.3934998873 -0.0316027583 + 5 H 1.2765954455 -0.7231311324 -1.0980329626 + 6 H 1.3329615154 -1.0321664912 0.6400400373 + 7 H -0.0207837872 1.3614454485 -0.6648727898 + 8 H -0.0481024874 0.9852242527 1.0538497815 + 9 H -0.9457660325 -1.2891554084 -0.0812816505 + 10 H -1.9504205266 -0.1212078136 0.4395463494 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150145142 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -100.000 -100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011119 0.045007 0.073726 0.082012 0.082810 0.083780 + 0.117600 0.137074 0.159883 0.160000 0.160127 0.161900 + 0.164905 0.234563 0.330198 0.345561 0.347018 0.347551 + 0.348810 0.350211 0.378180 0.456321 0.465132 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00018806 + Step Taken. Stepsize is 0.111011 + + Maximum Tolerance Cnvgd? + Gradient 0.001828 0.000300 NO + Displacement 0.053732 0.001200 NO + Energy change -0.000177 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.092604 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2554101539 -0.2493740731 -0.1182909585 + 2 C -0.0334461536 0.5393173442 0.0583802518 + 3 N -1.1905522490 -0.3180475763 -0.2100444926 + 4 H 2.1291792231 0.3938323588 -0.0298431406 + 5 H 1.2735188682 -0.7146046723 -1.1040328637 + 6 H 1.3365983332 -1.0382747944 0.6310468652 + 7 H -0.0192747691 1.3583932116 -0.6639580784 + 8 H -0.0525567147 0.9769917110 1.0600133524 + 9 H -0.9419950779 -1.2851723001 -0.0442275424 + 10 H -1.9528847609 -0.1146636766 0.4213143473 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2848302825 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521314 + N ( 3) 2.448646 1.464930 + H ( 4) 1.088582 2.169308 3.399980 + H ( 5) 1.090163 2.152134 2.651060 1.764843 + H ( 6) 1.091083 2.166510 2.759103 1.765189 1.766138 + H ( 7) 2.123085 1.092181 2.094847 2.438921 2.482398 3.042934 + H ( 8) 2.145496 1.093249 2.141310 2.507555 3.050094 2.484967 + H ( 9) 2.430422 2.040772 1.012228 3.500196 2.521356 2.389339 + H ( 10) 3.256145 2.060014 1.010510 4.138280 3.618880 3.423119 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.765971 + H ( 9) 2.867737 2.669800 + H ( 10) 2.662059 2.282738 1.615153 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000036 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17783 function pairs ( 22273 Cartesian) + Smallest overlap matrix eigenvalue = 6.85E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0933619503 3.49E-02 + 2 -134.9343935475 1.34E-02 + 3 -135.0984530600 3.98E-03 + 4 -135.1196753589 2.91E-03 + 5 -135.1499630075 2.79E-04 + 6 -135.1502403478 6.28E-05 + 7 -135.1502564722 1.17E-05 + 8 -135.1502570643 2.42E-06 + 9 -135.1502570874 7.90E-07 + 10 -135.1502570900 2.31E-07 + 11 -135.1502570902 3.00E-08 + 12 -135.1502570901 4.51E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.38 s wall 26.92 s + SCF energy in the final basis set = -135.1502570901 + Total energy in the final basis set = -135.1502570901 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.525 -0.984 -0.825 -0.691 -0.557 -0.527 + -0.499 -0.437 -0.417 -0.410 -0.303 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.154 0.172 0.228 + 0.246 0.291 0.310 0.354 0.367 0.385 0.446 0.461 + 0.468 0.485 0.494 0.505 0.524 0.536 0.557 0.574 + 0.600 0.608 0.651 0.660 0.708 0.818 0.833 0.873 + 0.907 0.952 0.993 1.012 1.023 1.064 1.080 1.102 + 1.124 1.143 1.168 1.170 1.207 1.219 1.268 1.292 + 1.311 1.326 1.355 1.380 1.422 1.427 1.462 1.531 + 1.547 1.567 1.597 1.643 1.693 1.757 1.819 1.856 + 2.220 2.299 2.304 2.345 2.421 2.441 2.481 2.568 + 2.590 2.624 2.656 2.732 2.802 2.810 2.832 2.844 + 2.894 2.903 2.951 2.998 3.015 3.026 3.068 3.089 + 3.098 3.109 3.147 3.163 3.224 3.245 3.276 3.306 + 3.330 3.346 3.375 3.406 3.416 3.440 3.466 3.487 + 3.511 3.528 3.567 3.576 3.645 3.681 3.691 3.737 + 3.774 3.783 3.820 3.847 3.855 3.876 3.898 3.933 + 3.955 3.975 4.010 4.021 4.054 4.068 4.098 4.108 + 4.153 4.184 4.212 4.244 4.272 4.282 4.326 4.367 + 4.413 4.479 4.500 4.647 4.720 4.765 4.799 4.806 + 4.831 4.840 4.876 4.928 4.979 5.040 5.134 5.182 + 5.221 5.284 5.301 5.310 5.341 5.371 5.381 5.478 + 5.482 5.555 5.650 5.723 5.767 5.792 5.833 5.900 + 5.973 6.083 6.161 6.738 11.929 12.920 13.486 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.525 -0.984 -0.825 -0.691 -0.557 -0.527 + -0.499 -0.437 -0.417 -0.410 -0.303 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.154 0.172 0.228 + 0.246 0.291 0.310 0.354 0.367 0.385 0.446 0.461 + 0.468 0.485 0.494 0.505 0.524 0.536 0.557 0.574 + 0.600 0.608 0.651 0.660 0.708 0.818 0.833 0.873 + 0.907 0.952 0.993 1.012 1.023 1.064 1.080 1.102 + 1.124 1.143 1.168 1.170 1.207 1.219 1.268 1.292 + 1.311 1.326 1.355 1.380 1.422 1.427 1.462 1.531 + 1.547 1.567 1.597 1.643 1.693 1.757 1.819 1.856 + 2.220 2.299 2.304 2.345 2.421 2.441 2.481 2.568 + 2.590 2.624 2.656 2.732 2.802 2.810 2.832 2.844 + 2.894 2.903 2.951 2.998 3.015 3.026 3.068 3.089 + 3.098 3.109 3.147 3.163 3.224 3.245 3.276 3.306 + 3.330 3.346 3.375 3.406 3.416 3.440 3.466 3.487 + 3.511 3.528 3.567 3.576 3.645 3.681 3.691 3.737 + 3.774 3.783 3.820 3.847 3.855 3.876 3.898 3.933 + 3.955 3.975 4.010 4.021 4.054 4.068 4.098 4.108 + 4.153 4.184 4.212 4.244 4.272 4.282 4.326 4.367 + 4.413 4.479 4.500 4.647 4.720 4.765 4.799 4.806 + 4.831 4.840 4.876 4.928 4.979 5.040 5.134 5.182 + 5.221 5.284 5.301 5.310 5.341 5.371 5.381 5.478 + 5.482 5.555 5.650 5.723 5.767 5.792 5.833 5.900 + 5.973 6.083 6.161 6.738 11.929 12.920 13.486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341696 0.000000 + 2 C -0.085967 0.000000 + 3 N -0.415819 0.000000 + 4 H 0.106972 0.000000 + 5 H 0.119352 0.000000 + 6 H 0.098833 0.000000 + 7 H 0.094491 0.000000 + 8 H 0.086744 0.000000 + 9 H 0.169872 0.000000 + 10 H 0.167218 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.3808 Y -0.1896 Z 1.2740 + Tot 1.3431 + Quadrupole Moments (Debye-Ang) + XX -20.8887 XY 0.3221 YY -19.7149 + XZ -2.5415 YZ -0.3442 ZZ -21.8878 + Octopole Moments (Debye-Ang^2) + XXX -6.9303 XXY 1.4010 XYY -2.5242 + YYY -0.6739 XXZ 5.9559 XYZ 0.4471 + YYZ 1.3437 XZZ -0.0664 YZZ 0.9780 + ZZZ 5.0470 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.3909 XXXY 1.9458 XXYY -39.0123 + XYYY 2.1320 YYYY -61.5149 XXXZ -7.1723 + XXYZ -1.6707 XYYZ 0.3785 YYYZ -3.8097 + XXZZ -38.1215 XYZZ -1.4687 YYZZ -16.6781 + XZZZ -1.5069 YZZZ -2.5979 ZZZZ -40.1513 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001128 -0.0044678 0.0002785 -0.0000215 -0.0000086 0.0000348 + 2 -0.0000089 0.0016538 0.0014224 -0.0000367 0.0000513 -0.0000618 + 3 -0.0003066 0.0026241 -0.0010046 0.0000118 -0.0000752 -0.0000607 + 7 8 9 10 + 1 0.0023499 0.0005549 0.0000713 0.0010957 + 2 -0.0015945 -0.0003102 0.0005108 -0.0016262 + 3 -0.0019423 0.0002910 -0.0006361 0.0010985 + Max gradient component = 4.468E-03 + RMS gradient = 1.302E-03 + Gradient time: CPU 6.09 s wall 6.61 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2554101539 -0.2493740731 -0.1182909585 + 2 C -0.0334461536 0.5393173442 0.0583802518 + 3 N -1.1905522490 -0.3180475763 -0.2100444926 + 4 H 2.1291792231 0.3938323588 -0.0298431406 + 5 H 1.2735188682 -0.7146046723 -1.1040328637 + 6 H 1.3365983332 -1.0382747944 0.6310468652 + 7 H -0.0192747691 1.3583932116 -0.6639580784 + 8 H -0.0525567147 0.9769917110 1.0600133524 + 9 H -0.9419950779 -1.2851723001 -0.0442275424 + 10 H -1.9528847609 -0.1146636766 0.4213143473 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150257090 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -100.000 -100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012176 0.045009 0.072725 0.078008 0.082843 0.083782 + 0.104156 0.135482 0.159918 0.159987 0.160167 0.161884 + 0.165178 0.230283 0.325141 0.344606 0.345806 0.347392 + 0.347556 0.349457 0.379986 0.453395 0.461463 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004271 + Step Taken. Stepsize is 0.026210 + + Maximum Tolerance Cnvgd? + Gradient 0.001021 0.000300 NO + Displacement 0.015026 0.001200 NO + Energy change -0.000112 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.020411 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2574016311 -0.2496112724 -0.1186372203 + 2 C -0.0316592175 0.5383007434 0.0571035884 + 3 N -1.1924123057 -0.3176752515 -0.2141030170 + 4 H 2.1307160828 0.3939946893 -0.0283168029 + 5 H 1.2765611232 -0.7138255946 -1.1047649347 + 6 H 1.3376082711 -1.0391711254 0.6300710078 + 7 H -0.0227388703 1.3590565164 -0.6629908674 + 8 H -0.0549027818 0.9750835695 1.0587628308 + 9 H -0.9456598474 -1.2847051469 -0.0394799796 + 10 H -1.9509172324 -0.1130495949 0.4227131356 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2325954002 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520976 + N ( 3) 2.452618 1.467513 + H ( 4) 1.088607 2.168868 3.403553 + H ( 5) 1.090096 2.151557 2.654438 1.765103 + H ( 6) 1.091055 2.166011 2.763004 1.765349 1.766135 + H ( 7) 2.126709 1.091905 2.093100 2.443670 2.485998 3.045332 + H ( 8) 2.146693 1.092996 2.141341 2.509250 3.050584 2.485978 + H ( 9) 2.435398 2.041587 1.013177 3.504604 2.529625 2.392049 + H ( 10) 3.256535 2.059485 1.011304 4.137663 3.620875 3.422733 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.764343 + H ( 9) 2.868802 2.665751 + H ( 10) 2.657766 2.276722 1.611503 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17783 function pairs ( 22273 Cartesian) + Smallest overlap matrix eigenvalue = 6.90E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0898608892 3.49E-02 + 2 -134.9340503877 1.34E-02 + 3 -135.0984263131 3.98E-03 + 4 -135.1196723260 2.91E-03 + 5 -135.1499844760 2.81E-04 + 6 -135.1502680662 6.30E-05 + 7 -135.1502843090 1.17E-05 + 8 -135.1502849091 2.46E-06 + 9 -135.1502849328 8.06E-07 + 10 -135.1502849355 2.31E-07 + 11 -135.1502849357 3.01E-08 + 12 -135.1502849356 4.58E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.27 s wall 25.66 s + SCF energy in the final basis set = -135.1502849356 + Total energy in the final basis set = -135.1502849356 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.525 -0.983 -0.825 -0.691 -0.556 -0.527 + -0.498 -0.437 -0.417 -0.410 -0.303 + -- Virtual -- + 0.068 0.101 0.109 0.134 0.148 0.154 0.172 0.227 + 0.246 0.290 0.310 0.354 0.367 0.384 0.445 0.460 + 0.469 0.485 0.494 0.505 0.524 0.535 0.557 0.575 + 0.600 0.608 0.650 0.659 0.708 0.817 0.832 0.873 + 0.907 0.952 0.993 1.012 1.024 1.063 1.079 1.102 + 1.124 1.142 1.168 1.170 1.207 1.220 1.268 1.292 + 1.311 1.326 1.354 1.380 1.423 1.425 1.461 1.530 + 1.547 1.568 1.596 1.643 1.691 1.756 1.818 1.856 + 2.219 2.297 2.303 2.345 2.419 2.440 2.481 2.567 + 2.591 2.624 2.656 2.732 2.800 2.810 2.832 2.842 + 2.894 2.902 2.951 2.998 3.013 3.025 3.069 3.090 + 3.097 3.109 3.147 3.164 3.222 3.245 3.276 3.306 + 3.331 3.346 3.374 3.407 3.415 3.440 3.465 3.486 + 3.510 3.528 3.566 3.574 3.644 3.681 3.689 3.735 + 3.775 3.783 3.819 3.845 3.852 3.876 3.895 3.934 + 3.955 3.976 4.010 4.021 4.053 4.065 4.097 4.108 + 4.152 4.180 4.210 4.243 4.271 4.283 4.326 4.363 + 4.415 4.478 4.501 4.648 4.720 4.765 4.799 4.805 + 4.830 4.840 4.879 4.929 4.978 5.040 5.133 5.181 + 5.219 5.283 5.298 5.310 5.340 5.368 5.380 5.477 + 5.480 5.556 5.642 5.719 5.766 5.792 5.832 5.896 + 5.969 6.079 6.157 6.740 11.921 12.884 13.486 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.525 -0.983 -0.825 -0.691 -0.556 -0.527 + -0.498 -0.437 -0.417 -0.410 -0.303 + -- Virtual -- + 0.068 0.101 0.109 0.134 0.148 0.154 0.172 0.227 + 0.246 0.290 0.310 0.354 0.367 0.384 0.445 0.460 + 0.469 0.485 0.494 0.505 0.524 0.535 0.557 0.575 + 0.600 0.608 0.650 0.659 0.708 0.817 0.832 0.873 + 0.907 0.952 0.993 1.012 1.024 1.063 1.079 1.102 + 1.124 1.142 1.168 1.170 1.207 1.220 1.268 1.292 + 1.311 1.326 1.354 1.380 1.423 1.425 1.461 1.530 + 1.547 1.568 1.596 1.643 1.691 1.756 1.818 1.856 + 2.219 2.297 2.303 2.345 2.419 2.440 2.481 2.567 + 2.591 2.624 2.656 2.732 2.800 2.810 2.832 2.842 + 2.894 2.902 2.951 2.998 3.013 3.025 3.069 3.090 + 3.097 3.109 3.147 3.164 3.222 3.245 3.276 3.306 + 3.331 3.346 3.374 3.407 3.415 3.440 3.465 3.486 + 3.510 3.528 3.566 3.574 3.644 3.681 3.689 3.735 + 3.775 3.783 3.819 3.845 3.852 3.876 3.895 3.934 + 3.955 3.976 4.010 4.021 4.053 4.065 4.097 4.108 + 4.152 4.180 4.210 4.243 4.271 4.283 4.326 4.363 + 4.415 4.478 4.501 4.648 4.720 4.765 4.799 4.805 + 4.830 4.840 4.879 4.929 4.978 5.040 5.133 5.181 + 5.219 5.283 5.298 5.310 5.340 5.368 5.380 5.477 + 5.480 5.556 5.642 5.719 5.766 5.792 5.832 5.896 + 5.969 6.079 6.157 6.740 11.921 12.884 13.486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341059 0.000000 + 2 C -0.087233 0.000000 + 3 N -0.414543 0.000000 + 4 H 0.107049 0.000000 + 5 H 0.119526 0.000000 + 6 H 0.098792 0.000000 + 7 H 0.095314 0.000000 + 8 H 0.086904 0.000000 + 9 H 0.168899 0.000000 + 10 H 0.166352 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.3932 Y -0.1835 Z 1.2899 + Tot 1.3609 + Quadrupole Moments (Debye-Ang) + XX -20.9153 XY 0.3114 YY -19.7146 + XZ -2.5637 YZ -0.3617 ZZ -21.8919 + Octopole Moments (Debye-Ang^2) + XXX -6.8303 XXY 1.4126 XYY -2.5283 + YYY -0.6267 XXZ 6.0133 XYZ 0.4674 + YYZ 1.3869 XZZ -0.0613 YZZ 0.9851 + ZZZ 5.1400 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.0104 XXXY 1.9393 XXYY -39.0662 + XYYY 2.1098 YYYY -61.4502 XXXZ -7.2671 + XXYZ -1.6856 XYYZ 0.3440 YYYZ -3.8454 + XXZZ -38.2081 XYZZ -1.4807 YYZZ -16.6749 + XZZZ -1.6066 YZZZ -2.6038 ZZZZ -40.1982 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003744 -0.0028083 -0.0004482 -0.0000056 -0.0000653 0.0000258 + 2 -0.0001133 0.0017196 0.0018971 -0.0000180 0.0000818 -0.0000674 + 3 -0.0001386 0.0027299 -0.0022762 0.0000152 -0.0000575 -0.0000644 + 7 8 9 10 + 1 0.0017466 0.0002663 -0.0000554 0.0009697 + 2 -0.0015110 -0.0002466 0.0000878 -0.0018300 + 3 -0.0017742 0.0000990 -0.0001560 0.0016228 + Max gradient component = 2.808E-03 + RMS gradient = 1.198E-03 + Gradient time: CPU 6.18 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2574016311 -0.2496112724 -0.1186372203 + 2 C -0.0316592175 0.5383007434 0.0571035884 + 3 N -1.1924123057 -0.3176752515 -0.2141030170 + 4 H 2.1307160828 0.3939946893 -0.0283168029 + 5 H 1.2765611232 -0.7138255946 -1.1047649347 + 6 H 1.3376082711 -1.0391711254 0.6300710078 + 7 H -0.0227388703 1.3590565164 -0.6629908674 + 8 H -0.0549027818 0.9750835695 1.0587628308 + 9 H -0.9456598474 -1.2847051469 -0.0394799796 + 10 H -1.9509172324 -0.1130495949 0.4227131356 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150284936 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -100.000 -100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013305 0.044979 0.052524 0.075019 0.082806 0.083767 + 0.095344 0.135317 0.159922 0.160108 0.160164 0.162650 + 0.165496 0.229184 0.332595 0.343853 0.346778 0.347544 + 0.347759 0.349356 0.370929 0.454012 0.462304 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000942 + Step Taken. Stepsize is 0.013344 + + Maximum Tolerance Cnvgd? + Gradient 0.000481 0.000300 NO + Displacement 0.008043 0.001200 NO + Energy change -0.000028 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.012338 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2577572551 -0.2499540682 -0.1186775478 + 2 C -0.0303478031 0.5378874491 0.0557957742 + 3 N -1.1931892020 -0.3170197493 -0.2148951019 + 4 H 2.1311344109 0.3934951693 -0.0276909698 + 5 H 1.2783264675 -0.7149152791 -1.1044346200 + 6 H 1.3366302103 -1.0390105104 0.6306340004 + 7 H -0.0252696174 1.3603079650 -0.6621924664 + 8 H -0.0560497133 0.9752833206 1.0571922655 + 9 H -0.9461804770 -1.2844166110 -0.0412703528 + 10 H -1.9488146779 -0.1132601532 0.4258967590 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2253043739 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519983 + N ( 3) 2.453751 1.468448 + H ( 4) 1.088620 2.167908 3.404556 + H ( 5) 1.090105 2.151343 2.656688 1.765002 + H ( 6) 1.091008 2.164642 2.763363 1.765418 1.766041 + H ( 7) 2.129439 1.091746 2.092257 2.446916 2.490280 3.046785 + H ( 8) 2.147083 1.093056 2.140406 2.509825 3.051223 2.485737 + H ( 9) 2.435867 2.041804 1.013418 3.505059 2.530431 2.392259 + H ( 10) 3.255357 2.059486 1.011485 4.136246 3.621925 3.419514 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.762236 + H ( 9) 2.868482 2.665557 + H ( 10) 2.656194 2.272888 1.610940 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17783 function pairs ( 22273 Cartesian) + Smallest overlap matrix eigenvalue = 6.90E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0896133530 3.49E-02 + 2 -134.9340350926 1.34E-02 + 3 -135.0984279957 3.98E-03 + 4 -135.1196748651 2.91E-03 + 5 -135.1499880678 2.82E-04 + 6 -135.1502728937 6.31E-05 + 7 -135.1502891841 1.18E-05 + 8 -135.1502897861 2.47E-06 + 9 -135.1502898100 8.11E-07 + 10 -135.1502898127 2.31E-07 + 11 -135.1502898130 3.00E-08 + 12 -135.1502898128 4.58E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.48 s wall 26.32 s + SCF energy in the final basis set = -135.1502898128 + Total energy in the final basis set = -135.1502898128 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.525 -0.983 -0.826 -0.691 -0.556 -0.527 + -0.498 -0.437 -0.417 -0.411 -0.303 + -- Virtual -- + 0.068 0.101 0.109 0.134 0.148 0.154 0.172 0.227 + 0.247 0.290 0.310 0.354 0.366 0.384 0.445 0.461 + 0.469 0.484 0.494 0.505 0.524 0.535 0.557 0.574 + 0.600 0.608 0.650 0.659 0.708 0.816 0.831 0.873 + 0.907 0.952 0.993 1.013 1.024 1.063 1.079 1.102 + 1.124 1.141 1.168 1.170 1.208 1.221 1.268 1.292 + 1.312 1.326 1.353 1.380 1.423 1.425 1.460 1.529 + 1.547 1.568 1.596 1.643 1.690 1.756 1.819 1.856 + 2.217 2.297 2.302 2.345 2.418 2.439 2.482 2.567 + 2.591 2.624 2.656 2.732 2.800 2.810 2.832 2.841 + 2.894 2.902 2.952 2.998 3.012 3.025 3.070 3.090 + 3.097 3.108 3.148 3.164 3.222 3.245 3.276 3.306 + 3.331 3.346 3.373 3.408 3.415 3.440 3.465 3.486 + 3.510 3.528 3.565 3.573 3.643 3.681 3.689 3.735 + 3.775 3.782 3.819 3.844 3.852 3.876 3.894 3.935 + 3.956 3.977 4.011 4.022 4.053 4.064 4.096 4.108 + 4.152 4.180 4.210 4.243 4.270 4.284 4.326 4.362 + 4.416 4.477 4.501 4.648 4.720 4.765 4.798 4.805 + 4.830 4.841 4.881 4.931 4.977 5.040 5.134 5.181 + 5.219 5.283 5.297 5.310 5.340 5.368 5.381 5.477 + 5.480 5.555 5.641 5.718 5.766 5.793 5.833 5.896 + 5.967 6.078 6.156 6.741 11.918 12.872 13.490 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.525 -0.983 -0.826 -0.691 -0.556 -0.527 + -0.498 -0.437 -0.417 -0.411 -0.303 + -- Virtual -- + 0.068 0.101 0.109 0.134 0.148 0.154 0.172 0.227 + 0.247 0.290 0.310 0.354 0.366 0.384 0.445 0.461 + 0.469 0.484 0.494 0.505 0.524 0.535 0.557 0.574 + 0.600 0.608 0.650 0.659 0.708 0.816 0.831 0.873 + 0.907 0.952 0.993 1.013 1.024 1.063 1.079 1.102 + 1.124 1.141 1.168 1.170 1.208 1.221 1.268 1.292 + 1.312 1.326 1.353 1.380 1.423 1.425 1.460 1.529 + 1.547 1.568 1.596 1.643 1.690 1.756 1.819 1.856 + 2.217 2.297 2.302 2.345 2.418 2.439 2.482 2.567 + 2.591 2.624 2.656 2.732 2.800 2.810 2.832 2.841 + 2.894 2.902 2.952 2.998 3.012 3.025 3.070 3.090 + 3.097 3.108 3.148 3.164 3.222 3.245 3.276 3.306 + 3.331 3.346 3.373 3.408 3.415 3.440 3.465 3.486 + 3.510 3.528 3.565 3.573 3.643 3.681 3.689 3.735 + 3.775 3.782 3.819 3.844 3.852 3.876 3.894 3.935 + 3.956 3.977 4.011 4.022 4.053 4.064 4.096 4.108 + 4.152 4.180 4.210 4.243 4.270 4.284 4.326 4.362 + 4.416 4.477 4.501 4.648 4.720 4.765 4.798 4.805 + 4.830 4.841 4.881 4.931 4.977 5.040 5.134 5.181 + 5.219 5.283 5.297 5.310 5.340 5.368 5.381 5.477 + 5.480 5.555 5.641 5.718 5.766 5.793 5.833 5.896 + 5.967 6.078 6.156 6.741 11.918 12.872 13.490 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.340769 0.000000 + 2 C -0.087465 0.000000 + 3 N -0.414481 0.000000 + 4 H 0.107067 0.000000 + 5 H 0.119497 0.000000 + 6 H 0.098861 0.000000 + 7 H 0.095578 0.000000 + 8 H 0.086832 0.000000 + 9 H 0.168677 0.000000 + 10 H 0.166203 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.4016 Y -0.1843 Z 1.2933 + Tot 1.3667 + Quadrupole Moments (Debye-Ang) + XX -20.9342 XY 0.3074 YY -19.7091 + XZ -2.5737 YZ -0.3577 ZZ -21.8900 + Octopole Moments (Debye-Ang^2) + XXX -6.7574 XXY 1.4098 XYY -2.5340 + YYY -0.6089 XXZ 6.0415 XYZ 0.4684 + YYZ 1.3923 XZZ -0.0683 YZZ 0.9776 + ZZZ 5.1722 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.2388 XXXY 1.9584 XXYY -39.0769 + XYYY 2.1089 YYYY -61.4219 XXXZ -7.3236 + XXYZ -1.6784 XYYZ 0.3430 YYYZ -3.8338 + XXZZ -38.2088 XYZZ -1.4797 YYZZ -16.6711 + XZZZ -1.6354 YZZZ -2.5971 ZZZZ -40.1995 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001207 -0.0015207 -0.0007764 -0.0000237 -0.0000290 -0.0000083 + 2 -0.0000999 0.0013092 0.0020565 0.0000058 0.0000635 -0.0000468 + 3 -0.0000097 0.0024141 -0.0025063 0.0000115 -0.0000493 -0.0000781 + 7 8 9 10 + 1 0.0013131 0.0000111 -0.0000161 0.0009293 + 2 -0.0013576 -0.0000892 -0.0000248 -0.0018167 + 3 -0.0014995 0.0000251 -0.0000508 0.0017431 + Max gradient component = 2.506E-03 + RMS gradient = 1.065E-03 + Gradient time: CPU 6.08 s wall 6.85 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2577572551 -0.2499540682 -0.1186775478 + 2 C -0.0303478031 0.5378874491 0.0557957742 + 3 N -1.1931892020 -0.3170197493 -0.2148951019 + 4 H 2.1311344109 0.3934951693 -0.0276909698 + 5 H 1.2783264675 -0.7149152791 -1.1044346200 + 6 H 1.3366302103 -1.0390105104 0.6306340004 + 7 H -0.0252696174 1.3603079650 -0.6621924664 + 8 H -0.0560497133 0.9752833206 1.0571922655 + 9 H -0.9461804770 -1.2844166110 -0.0412703528 + 10 H -1.9488146779 -0.1132601532 0.4258967590 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150289813 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -100.000 -100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013226 0.044388 0.051086 0.074965 0.082784 0.083763 + 0.098469 0.135436 0.159765 0.160057 0.160300 0.162287 + 0.165320 0.229540 0.331556 0.343736 0.346760 0.347543 + 0.347761 0.349231 0.364375 0.454713 0.462848 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001269 + + Maximum Tolerance Cnvgd? + Gradient 0.000101 0.000300 YES + Displacement 0.000551 0.001200 YES + Energy change -0.000005 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519983 + N ( 3) 2.453751 1.468448 + H ( 4) 1.088620 2.167908 3.404556 + H ( 5) 1.090105 2.151343 2.656688 1.765002 + H ( 6) 1.091008 2.164642 2.763363 1.765418 1.766041 + H ( 7) 2.129439 1.091746 2.092257 2.446916 2.490280 3.046785 + H ( 8) 2.147083 1.093056 2.140406 2.509825 3.051223 2.485737 + H ( 9) 2.435867 2.041804 1.013418 3.505059 2.530431 2.392259 + H ( 10) 3.255357 2.059486 1.011485 4.136246 3.621925 3.419514 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.762236 + H ( 9) 2.868482 2.665557 + H ( 10) 2.656194 2.272888 1.610940 + + Final energy is -135.150289812840 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2577572551 -0.2499540682 -0.1186775478 + 2 C -0.0303478031 0.5378874491 0.0557957742 + 3 N -1.1931892020 -0.3170197493 -0.2148951019 + 4 H 2.1311344109 0.3934951693 -0.0276909698 + 5 H 1.2783264675 -0.7149152791 -1.1044346200 + 6 H 1.3366302103 -1.0390105104 0.6306340004 + 7 H -0.0252696174 1.3603079650 -0.6621924664 + 8 H -0.0560497133 0.9752833206 1.0571922655 + 9 H -0.9461804770 -1.2844166110 -0.0412703528 + 10 H -1.9488146779 -0.1132601532 0.4258967590 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.091746 +H 1 1.093056 2 107.527903 +N 1 1.468448 2 108.724443 3 -122.100016 0 +H 4 1.011485 1 110.947609 2 100.000027 0 +H 4 1.013418 1 109.338696 2 -144.149159 0 +C 1 1.519983 2 108.121018 3 118.050134 0 +H 7 1.088620 1 111.341806 2 -55.042068 0 +H 7 1.090105 1 109.929802 2 64.865773 0 +H 7 1.091008 1 110.934378 2 -175.586574 0 +$end + +PES scan, value: -100.0000 energy: -135.1502898128 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519983 + N ( 3) 2.453751 1.468448 + H ( 4) 1.088620 2.167908 3.404556 + H ( 5) 1.090105 2.151343 2.656688 1.765002 + H ( 6) 1.091008 2.164642 2.763363 1.765418 1.766041 + H ( 7) 2.129439 1.091746 2.092257 2.446916 2.490280 3.046785 + H ( 8) 2.147083 1.093056 2.140406 2.509825 3.051223 2.485737 + H ( 9) 2.435867 2.041804 1.013418 3.505059 2.530431 2.392259 + H ( 10) 3.255357 2.059486 1.011485 4.136246 3.621925 3.419514 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.762236 + H ( 9) 2.868482 2.665557 + H ( 10) 2.656194 2.272888 1.610940 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0896133494 3.49E-02 + 2 -134.9340350891 1.34E-02 + 3 -135.0984279922 3.98E-03 + 4 -135.1196748616 2.91E-03 + 5 -135.1499880643 2.82E-04 + 6 -135.1502728902 6.31E-05 + 7 -135.1502891806 1.18E-05 + 8 -135.1502897825 2.47E-06 + 9 -135.1502898065 8.11E-07 + 10 -135.1502898092 2.31E-07 + 11 -135.1502898094 3.00E-08 + 12 -135.1502898093 4.58E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 24.38 s + SCF energy in the final basis set = -135.1502898093 + Total energy in the final basis set = -135.1502898093 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.525 -0.983 -0.826 -0.691 -0.556 -0.527 + -0.498 -0.437 -0.417 -0.411 -0.303 + -- Virtual -- + 0.068 0.101 0.109 0.134 0.148 0.154 0.172 0.227 + 0.247 0.290 0.310 0.354 0.366 0.384 0.445 0.461 + 0.469 0.484 0.494 0.505 0.524 0.535 0.557 0.574 + 0.600 0.608 0.650 0.659 0.708 0.816 0.831 0.873 + 0.907 0.952 0.993 1.013 1.024 1.063 1.079 1.102 + 1.124 1.141 1.168 1.170 1.208 1.221 1.268 1.292 + 1.312 1.326 1.353 1.380 1.423 1.425 1.460 1.529 + 1.547 1.568 1.596 1.643 1.690 1.756 1.819 1.856 + 2.217 2.297 2.302 2.345 2.418 2.439 2.482 2.567 + 2.591 2.624 2.656 2.732 2.800 2.810 2.832 2.841 + 2.894 2.902 2.952 2.998 3.012 3.025 3.070 3.090 + 3.097 3.108 3.148 3.164 3.222 3.245 3.276 3.306 + 3.331 3.346 3.373 3.408 3.415 3.440 3.465 3.486 + 3.510 3.528 3.565 3.573 3.643 3.681 3.689 3.735 + 3.775 3.782 3.819 3.844 3.852 3.876 3.894 3.935 + 3.956 3.977 4.011 4.022 4.053 4.064 4.096 4.108 + 4.152 4.180 4.210 4.243 4.270 4.284 4.326 4.362 + 4.416 4.477 4.501 4.648 4.720 4.765 4.798 4.805 + 4.830 4.841 4.881 4.931 4.977 5.040 5.134 5.181 + 5.219 5.283 5.297 5.310 5.340 5.368 5.381 5.477 + 5.480 5.555 5.641 5.718 5.766 5.793 5.833 5.896 + 5.967 6.078 6.156 6.741 11.918 12.872 13.490 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.525 -0.983 -0.826 -0.691 -0.556 -0.527 + -0.498 -0.437 -0.417 -0.411 -0.303 + -- Virtual -- + 0.068 0.101 0.109 0.134 0.148 0.154 0.172 0.227 + 0.247 0.290 0.310 0.354 0.366 0.384 0.445 0.461 + 0.469 0.484 0.494 0.505 0.524 0.535 0.557 0.574 + 0.600 0.608 0.650 0.659 0.708 0.816 0.831 0.873 + 0.907 0.952 0.993 1.013 1.024 1.063 1.079 1.102 + 1.124 1.141 1.168 1.170 1.208 1.221 1.268 1.292 + 1.312 1.326 1.353 1.380 1.423 1.425 1.460 1.529 + 1.547 1.568 1.596 1.643 1.690 1.756 1.819 1.856 + 2.217 2.297 2.302 2.345 2.418 2.439 2.482 2.567 + 2.591 2.624 2.656 2.732 2.800 2.810 2.832 2.841 + 2.894 2.902 2.952 2.998 3.012 3.025 3.070 3.090 + 3.097 3.108 3.148 3.164 3.222 3.245 3.276 3.306 + 3.331 3.346 3.373 3.408 3.415 3.440 3.465 3.486 + 3.510 3.528 3.565 3.573 3.643 3.681 3.689 3.735 + 3.775 3.782 3.819 3.844 3.852 3.876 3.894 3.935 + 3.956 3.977 4.011 4.022 4.053 4.064 4.096 4.108 + 4.152 4.180 4.210 4.243 4.270 4.284 4.326 4.362 + 4.416 4.477 4.501 4.648 4.720 4.765 4.798 4.805 + 4.830 4.841 4.881 4.931 4.977 5.040 5.134 5.181 + 5.219 5.283 5.297 5.310 5.340 5.368 5.381 5.477 + 5.480 5.555 5.641 5.718 5.766 5.793 5.833 5.896 + 5.967 6.078 6.156 6.741 11.918 12.872 13.490 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.340769 0.000000 + 2 C -0.087465 0.000000 + 3 N -0.414481 0.000000 + 4 H 0.107067 0.000000 + 5 H 0.119497 0.000000 + 6 H 0.098861 0.000000 + 7 H 0.095578 0.000000 + 8 H 0.086832 0.000000 + 9 H 0.168677 0.000000 + 10 H 0.166203 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.4016 Y -0.1843 Z 1.2933 + Tot 1.3667 + Quadrupole Moments (Debye-Ang) + XX -20.9342 XY 0.3074 YY -19.7091 + XZ -2.5737 YZ -0.3577 ZZ -21.8900 + Octopole Moments (Debye-Ang^2) + XXX -6.7574 XXY 1.4098 XYY -2.5340 + YYY -0.6089 XXZ 6.0415 XYZ 0.4684 + YYZ 1.3923 XZZ -0.0683 YZZ 0.9776 + ZZZ 5.1722 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.2388 XXXY 1.9584 XXYY -39.0769 + XYYY 2.1089 YYYY -61.4219 XXXZ -7.3236 + XXYZ -1.6784 XYYZ 0.3430 YYYZ -3.8338 + XXZZ -38.2088 XYZZ -1.4797 YYZZ -16.6711 + XZZZ -1.6354 YZZZ -2.5971 ZZZZ -40.1995 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001207 -0.0015207 -0.0007764 -0.0000237 -0.0000290 -0.0000083 + 2 -0.0000999 0.0013092 0.0020565 0.0000058 0.0000635 -0.0000468 + 3 -0.0000097 0.0024141 -0.0025063 0.0000115 -0.0000493 -0.0000781 + 7 8 9 10 + 1 0.0013131 0.0000111 -0.0000161 0.0009293 + 2 -0.0013576 -0.0000892 -0.0000248 -0.0018167 + 3 -0.0014995 0.0000251 -0.0000508 0.0017431 + Max gradient component = 2.506E-03 + RMS gradient = 1.065E-03 + Gradient time: CPU 6.14 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2577572551 -0.2499540682 -0.1186775478 + 2 C -0.0303478031 0.5378874491 0.0557957742 + 3 N -1.1931892020 -0.3170197493 -0.2148951019 + 4 H 2.1311344109 0.3934951693 -0.0276909698 + 5 H 1.2783264675 -0.7149152791 -1.1044346200 + 6 H 1.3366302103 -1.0390105104 0.6306340004 + 7 H -0.0252696174 1.3603079650 -0.6621924664 + 8 H -0.0560497133 0.9752833206 1.0571922655 + 9 H -0.9461804770 -1.2844166110 -0.0412703528 + 10 H -1.9488146779 -0.1132601532 0.4258967590 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150289809 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -100.000 -90.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.057339 0.073405 0.080191 0.082754 + 0.083818 0.100008 0.133524 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219170 0.303682 0.344619 0.346117 + 0.346964 0.348005 0.349726 0.359266 0.454050 0.457248 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01486281 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01515710 + Step Taken. Stepsize is 0.171955 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171952 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.225692 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2810743247 -0.2546662447 -0.1219675080 + 2 C -0.0151713368 0.5199775535 0.0498493946 + 3 N -1.1927123940 -0.3227507138 -0.1948653957 + 4 H 2.1477793045 0.3979998314 -0.0326878957 + 5 H 1.3069110425 -0.7224261795 -1.1062801265 + 6 H 1.3679600103 -1.0405766296 0.6297771470 + 7 H -0.0844683943 1.3702531276 -0.6314484415 + 8 H -0.0528918744 0.9653424842 1.0474114768 + 9 H -0.9769451158 -1.2988359819 -0.0286070580 + 10 H -1.9775387136 -0.0659197144 0.3891761475 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0090928562 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519818 + N ( 3) 2.475797 1.468564 + H ( 4) 1.088633 2.167959 3.421209 + H ( 5) 1.090109 2.151303 2.690452 1.764940 + H ( 6) 1.091020 2.164416 2.784305 1.765356 1.766024 + H ( 7) 2.182806 1.091759 2.070041 2.507333 2.557481 3.084208 + H ( 8) 2.152983 1.093116 2.121704 2.516236 3.055489 2.493381 + H ( 9) 2.489510 2.058943 1.013380 3.555724 2.590295 2.449234 + H ( 10) 3.303854 2.075886 1.011444 4.172702 3.668106 3.492879 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.727287 + H ( 9) 2.878189 2.671740 + H ( 10) 2.586113 2.280579 1.641893 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000037 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 7.20E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0813140685 3.48E-02 + 2 -134.9342976719 1.34E-02 + 3 -135.0983679660 3.97E-03 + 4 -135.1193757655 2.90E-03 + 5 -135.1495884760 2.77E-04 + 6 -135.1498625028 6.24E-05 + 7 -135.1498784907 1.16E-05 + 8 -135.1498790744 2.53E-06 + 9 -135.1498790989 8.43E-07 + 10 -135.1498791019 2.17E-07 + 11 -135.1498791021 2.91E-08 + 12 -135.1498791019 4.61E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 25.37 s + SCF energy in the final basis set = -135.1498791019 + Total energy in the final basis set = -135.1498791019 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.527 -0.979 -0.825 -0.692 -0.557 -0.524 + -0.497 -0.437 -0.419 -0.413 -0.296 + -- Virtual -- + 0.069 0.102 0.109 0.134 0.148 0.154 0.172 0.227 + 0.248 0.291 0.308 0.351 0.368 0.384 0.450 0.458 + 0.473 0.489 0.494 0.507 0.524 0.533 0.559 0.577 + 0.596 0.608 0.653 0.661 0.707 0.815 0.820 0.866 + 0.911 0.952 0.990 1.015 1.023 1.067 1.081 1.097 + 1.120 1.130 1.165 1.173 1.202 1.223 1.274 1.300 + 1.319 1.336 1.352 1.372 1.424 1.435 1.448 1.524 + 1.552 1.570 1.601 1.641 1.695 1.754 1.826 1.857 + 2.210 2.287 2.303 2.339 2.416 2.430 2.493 2.559 + 2.579 2.627 2.670 2.726 2.798 2.808 2.830 2.841 + 2.890 2.906 2.960 2.992 3.007 3.034 3.072 3.083 + 3.087 3.110 3.152 3.161 3.227 3.259 3.271 3.311 + 3.333 3.351 3.371 3.393 3.416 3.441 3.463 3.485 + 3.508 3.534 3.549 3.578 3.633 3.681 3.712 3.728 + 3.771 3.777 3.808 3.832 3.853 3.863 3.890 3.945 + 3.954 3.991 4.023 4.033 4.054 4.081 4.099 4.114 + 4.148 4.168 4.206 4.243 4.253 4.279 4.316 4.385 + 4.400 4.478 4.480 4.651 4.692 4.755 4.787 4.803 + 4.822 4.846 4.896 4.964 4.990 5.042 5.125 5.165 + 5.212 5.268 5.285 5.310 5.324 5.360 5.385 5.460 + 5.479 5.526 5.673 5.726 5.766 5.784 5.840 5.912 + 5.968 6.092 6.147 6.714 11.948 12.843 13.472 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.527 -0.979 -0.825 -0.692 -0.557 -0.524 + -0.497 -0.437 -0.419 -0.413 -0.296 + -- Virtual -- + 0.069 0.102 0.109 0.134 0.148 0.154 0.172 0.227 + 0.248 0.291 0.308 0.351 0.368 0.384 0.450 0.458 + 0.473 0.489 0.494 0.507 0.524 0.533 0.559 0.577 + 0.596 0.608 0.653 0.661 0.707 0.815 0.820 0.866 + 0.911 0.952 0.990 1.015 1.023 1.067 1.081 1.097 + 1.120 1.130 1.165 1.173 1.202 1.223 1.274 1.300 + 1.319 1.336 1.352 1.372 1.424 1.435 1.448 1.524 + 1.552 1.570 1.601 1.641 1.695 1.754 1.826 1.857 + 2.210 2.287 2.303 2.339 2.416 2.430 2.493 2.559 + 2.579 2.627 2.670 2.726 2.798 2.808 2.830 2.841 + 2.890 2.906 2.960 2.992 3.007 3.034 3.072 3.083 + 3.087 3.110 3.152 3.161 3.227 3.259 3.271 3.311 + 3.333 3.351 3.371 3.393 3.416 3.441 3.463 3.485 + 3.508 3.534 3.549 3.578 3.633 3.681 3.712 3.728 + 3.771 3.777 3.808 3.832 3.853 3.863 3.890 3.945 + 3.954 3.991 4.023 4.033 4.054 4.081 4.099 4.114 + 4.148 4.168 4.206 4.243 4.253 4.279 4.316 4.385 + 4.400 4.478 4.480 4.651 4.692 4.755 4.787 4.803 + 4.822 4.846 4.896 4.964 4.990 5.042 5.125 5.165 + 5.212 5.268 5.285 5.310 5.324 5.360 5.385 5.460 + 5.479 5.526 5.673 5.726 5.766 5.784 5.840 5.912 + 5.968 6.092 6.147 6.714 11.948 12.843 13.472 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.339370 0.000000 + 2 C -0.086057 0.000000 + 3 N -0.431935 0.000000 + 4 H 0.108058 0.000000 + 5 H 0.118384 0.000000 + 6 H 0.101937 0.000000 + 7 H 0.099400 0.000000 + 8 H 0.083591 0.000000 + 9 H 0.172888 0.000000 + 10 H 0.173103 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.3346 Y -0.1532 Z 1.2150 + Tot 1.2695 + Quadrupole Moments (Debye-Ang) + XX -20.5410 XY 0.1153 YY -19.5899 + XZ -2.3891 YZ -0.3382 ZZ -22.0660 + Octopole Moments (Debye-Ang^2) + XXX -7.9001 XXY 1.7167 XYY -2.8759 + YYY -0.2631 XXZ 5.7453 XYZ 0.4164 + YYZ 1.3455 XZZ -0.1692 YZZ 1.0149 + ZZZ 4.8714 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.1512 XXXY 1.8179 XXYY -39.3379 + XYYY 2.3187 YYYY -60.5646 XXXZ -6.4819 + XXYZ -1.5653 XYYZ 0.5830 YYYZ -3.8148 + XXZZ -38.7901 XYZZ -1.5565 YYZZ -16.6784 + XZZZ -1.0599 YZZZ -2.5501 ZZZZ -39.9129 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0031666 0.0093336 -0.0036239 0.0004076 -0.0003013 0.0006662 + 2 -0.0018120 -0.0044990 0.0048474 -0.0001316 0.0002576 -0.0005897 + 3 0.0033445 -0.0050917 0.0038977 -0.0000588 -0.0000470 -0.0000710 + 7 8 9 10 + 1 -0.0060526 -0.0030990 0.0015700 -0.0020672 + 2 0.0015155 0.0017854 -0.0019210 0.0005474 + 3 0.0029528 -0.0026117 -0.0027120 0.0003975 + Max gradient component = 9.334E-03 + RMS gradient = 3.142E-03 + Gradient time: CPU 6.02 s wall 6.83 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2810743247 -0.2546662447 -0.1219675080 + 2 C -0.0151713368 0.5199775535 0.0498493946 + 3 N -1.1927123940 -0.3227507138 -0.1948653957 + 4 H 2.1477793045 0.3979998314 -0.0326878957 + 5 H 1.3069110425 -0.7224261795 -1.1062801265 + 6 H 1.3679600103 -1.0405766296 0.6297771470 + 7 H -0.0844683943 1.3702531276 -0.6314484415 + 8 H -0.0528918744 0.9653424842 1.0474114768 + 9 H -0.9769451158 -1.2988359819 -0.0286070580 + 10 H -1.9775387136 -0.0659197144 0.3891761475 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149879102 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -90.148 -90.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.961238 0.045000 0.063024 0.073470 0.082071 0.082920 + 0.083821 0.117456 0.136793 0.159997 0.162189 0.229483 + 0.311796 0.345747 0.346214 0.347206 0.348013 0.349773 + 0.360009 0.454862 0.459646 1.045424 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003594 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00085030 + Step Taken. Stepsize is 0.081196 + + Maximum Tolerance Cnvgd? + Gradient 0.006491 0.000300 NO + Displacement 0.040125 0.001200 NO + Energy change 0.000411 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.091625 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2710472029 -0.2513235340 -0.1252963233 + 2 C -0.0184307682 0.5232307931 0.0539636313 + 3 N -1.1841016142 -0.3326368762 -0.1960709338 + 4 H 2.1383759091 0.3997901230 -0.0336714720 + 5 H 1.2960189890 -0.7161985663 -1.1110999337 + 6 H 1.3539507993 -1.0388257107 0.6245683441 + 7 H -0.0625092946 1.3719621453 -0.6317600611 + 8 H -0.0463352695 0.9641917518 1.0556201824 + 9 H -0.9670065058 -1.3028055277 -0.0069708487 + 10 H -1.9770125948 -0.0689870655 0.3710751553 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1921433446 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.514867 + N ( 3) 2.457514 1.467588 + H ( 4) 1.088395 2.162113 3.406124 + H ( 5) 1.090202 2.149729 2.671216 1.765176 + H ( 6) 1.090564 2.156164 2.759323 1.765848 1.766349 + H ( 7) 2.161003 1.092019 2.086493 2.479259 2.536884 3.065390 + H ( 8) 2.146518 1.094779 2.131433 2.505607 3.052917 2.481670 + H ( 9) 2.475581 2.058620 1.011986 3.541602 2.585439 2.419787 + H ( 10) 3.290824 2.070586 1.009888 4.161730 3.650817 3.478529 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.736027 + H ( 9) 2.891861 2.667585 + H ( 10) 2.597563 2.294248 1.638700 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000037 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 7.16E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0913296354 3.49E-02 + 2 -134.9353759174 1.34E-02 + 3 -135.0988524615 3.98E-03 + 4 -135.1198820345 2.91E-03 + 5 -135.1502042165 2.74E-04 + 6 -135.1504720403 6.29E-05 + 7 -135.1504881984 1.17E-05 + 8 -135.1504887891 2.44E-06 + 9 -135.1504888123 8.11E-07 + 10 -135.1504888150 2.20E-07 + 11 -135.1504888152 2.92E-08 + 12 -135.1504888150 4.55E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 25.01 s + SCF energy in the final basis set = -135.1504888150 + Total energy in the final basis set = -135.1504888150 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.980 -0.826 -0.691 -0.558 -0.526 + -0.498 -0.435 -0.418 -0.413 -0.297 + -- Virtual -- + 0.069 0.102 0.109 0.134 0.148 0.155 0.173 0.227 + 0.247 0.291 0.309 0.353 0.369 0.384 0.449 0.457 + 0.471 0.489 0.496 0.507 0.524 0.534 0.560 0.577 + 0.597 0.609 0.655 0.663 0.707 0.821 0.823 0.868 + 0.908 0.952 0.988 1.013 1.022 1.069 1.083 1.097 + 1.122 1.137 1.168 1.175 1.203 1.222 1.269 1.296 + 1.318 1.334 1.356 1.373 1.423 1.432 1.453 1.527 + 1.551 1.570 1.600 1.642 1.695 1.754 1.825 1.857 + 2.216 2.294 2.309 2.342 2.419 2.435 2.491 2.559 + 2.582 2.627 2.666 2.731 2.800 2.809 2.832 2.844 + 2.890 2.906 2.957 2.997 3.009 3.031 3.070 3.085 + 3.087 3.109 3.153 3.159 3.228 3.260 3.271 3.311 + 3.332 3.353 3.376 3.393 3.416 3.445 3.464 3.488 + 3.509 3.534 3.551 3.583 3.641 3.680 3.714 3.733 + 3.776 3.781 3.812 3.838 3.857 3.867 3.893 3.943 + 3.951 3.985 4.020 4.033 4.051 4.082 4.103 4.115 + 4.146 4.176 4.205 4.248 4.261 4.277 4.322 4.387 + 4.403 4.479 4.485 4.646 4.696 4.762 4.793 4.804 + 4.824 4.847 4.892 4.951 4.987 5.039 5.125 5.167 + 5.218 5.280 5.292 5.311 5.334 5.367 5.392 5.470 + 5.484 5.532 5.676 5.729 5.765 5.787 5.841 5.910 + 5.976 6.095 6.145 6.718 11.976 12.880 13.509 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.980 -0.826 -0.691 -0.558 -0.526 + -0.498 -0.435 -0.418 -0.413 -0.297 + -- Virtual -- + 0.069 0.102 0.109 0.134 0.148 0.155 0.173 0.227 + 0.247 0.291 0.309 0.353 0.369 0.384 0.449 0.457 + 0.471 0.489 0.496 0.507 0.524 0.534 0.560 0.577 + 0.597 0.609 0.655 0.663 0.707 0.821 0.823 0.868 + 0.908 0.952 0.988 1.013 1.022 1.069 1.083 1.097 + 1.122 1.137 1.168 1.175 1.203 1.222 1.269 1.296 + 1.318 1.334 1.356 1.373 1.423 1.432 1.453 1.527 + 1.551 1.570 1.600 1.642 1.695 1.754 1.825 1.857 + 2.216 2.294 2.309 2.342 2.419 2.435 2.491 2.559 + 2.582 2.627 2.666 2.731 2.800 2.809 2.832 2.844 + 2.890 2.906 2.957 2.997 3.009 3.031 3.070 3.085 + 3.087 3.109 3.153 3.159 3.228 3.260 3.271 3.311 + 3.332 3.353 3.376 3.393 3.416 3.445 3.464 3.488 + 3.509 3.534 3.551 3.583 3.641 3.680 3.714 3.733 + 3.776 3.781 3.812 3.838 3.857 3.867 3.893 3.943 + 3.951 3.985 4.020 4.033 4.051 4.082 4.103 4.115 + 4.146 4.176 4.205 4.248 4.261 4.277 4.322 4.387 + 4.403 4.479 4.485 4.646 4.696 4.762 4.793 4.804 + 4.824 4.847 4.892 4.951 4.987 5.039 5.125 5.167 + 5.218 5.280 5.292 5.311 5.334 5.367 5.392 5.470 + 5.484 5.532 5.676 5.729 5.765 5.787 5.841 5.910 + 5.976 6.095 6.145 6.718 11.976 12.880 13.509 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.339190 0.000000 + 2 C -0.083801 0.000000 + 3 N -0.429562 0.000000 + 4 H 0.107068 0.000000 + 5 H 0.118803 0.000000 + 6 H 0.100474 0.000000 + 7 H 0.097605 0.000000 + 8 H 0.083389 0.000000 + 9 H 0.173021 0.000000 + 10 H 0.172194 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.3065 Y -0.1284 Z 1.2189 + Tot 1.2634 + Quadrupole Moments (Debye-Ang) + XX -20.5287 XY 0.1347 YY -19.5988 + XZ -2.3696 YZ -0.4058 ZZ -22.0748 + Octopole Moments (Debye-Ang^2) + XXX -8.1450 XXY 1.7828 XYY -2.8063 + YYY -0.2343 XXZ 5.6050 XYZ 0.4817 + YYZ 1.4018 XZZ -0.1070 YZZ 1.0778 + ZZZ 4.8746 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.9893 XXXY 1.3938 XXYY -39.1114 + XYYY 2.0608 YYYY -60.8215 XXXZ -6.1410 + XXYZ -1.6346 XYYZ 0.4945 YYYZ -3.9880 + XXZZ -38.5169 XYZZ -1.6593 YYZZ -16.7597 + XZZZ -0.9645 YZZZ -2.6299 ZZZZ -40.0048 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000185 0.0069969 -0.0030307 -0.0001041 -0.0000365 -0.0000899 + 2 -0.0005485 -0.0030185 0.0008421 0.0000912 0.0001272 -0.0000303 + 3 0.0023889 -0.0040174 0.0041540 -0.0001173 -0.0001424 -0.0001166 + 7 8 9 10 + 1 -0.0023597 -0.0017677 0.0007906 -0.0004174 + 2 0.0015038 0.0017882 -0.0010012 0.0002460 + 3 0.0020271 -0.0013089 -0.0028237 -0.0000436 + Max gradient component = 6.997E-03 + RMS gradient = 2.139E-03 + Gradient time: CPU 6.13 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2710472029 -0.2513235340 -0.1252963233 + 2 C -0.0184307682 0.5232307931 0.0539636313 + 3 N -1.1841016142 -0.3326368762 -0.1960709338 + 4 H 2.1383759091 0.3997901230 -0.0336714720 + 5 H 1.2960189890 -0.7161985663 -1.1110999337 + 6 H 1.3539507993 -1.0388257107 0.6245683441 + 7 H -0.0625092946 1.3719621453 -0.6317600611 + 8 H -0.0463352695 0.9641917518 1.0556201824 + 9 H -0.9670065058 -1.3028055277 -0.0069708487 + 10 H -1.9770125948 -0.0689870655 0.3710751553 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150488815 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -90.000 -90.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.948995 0.032466 0.045000 0.073098 0.078955 0.082801 + 0.083815 0.105264 0.134490 0.159895 0.160000 0.166729 + 0.232322 0.333240 0.345191 0.346265 0.347694 0.348338 + 0.350056 0.372807 0.454461 0.463531 1.064662 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000005 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00078812 + Step Taken. Stepsize is 0.150747 + + Maximum Tolerance Cnvgd? + Gradient 0.002844 0.000300 NO + Displacement 0.067922 0.001200 NO + Energy change -0.000610 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.144704 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2632758599 -0.2470853781 -0.1300754140 + 2 C -0.0272716478 0.5241620952 0.0635112973 + 3 N -1.1755834807 -0.3411590104 -0.2032976137 + 4 H 2.1313931415 0.4027411982 -0.0349729353 + 5 H 1.2849972069 -0.7029985204 -1.1199175588 + 6 H 1.3515921822 -1.0418604298 0.6116974594 + 7 H -0.0395511429 1.3638555773 -0.6344297294 + 8 H -0.0440040068 0.9535516092 1.0718984859 + 9 H -0.9573476575 -1.2972122187 0.0410788324 + 10 H -1.9835036016 -0.0655973898 0.3348649168 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3607028348 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.515853 + N ( 3) 2.441771 1.462391 + H ( 4) 1.088553 2.164319 3.393791 + H ( 5) 1.090007 2.151389 2.650581 1.765262 + H ( 6) 1.090731 2.157360 2.746237 1.764411 1.765716 + H ( 7) 2.132337 1.091951 2.093686 2.448691 2.502401 3.045584 + H ( 8) 2.143654 1.096130 2.140765 2.502181 3.051960 2.478133 + H ( 9) 2.462362 2.045226 1.010636 3.526464 2.594053 2.392073 + H ( 10) 3.284918 2.061139 1.009103 4.157944 3.633974 3.486056 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.754972 + H ( 9) 2.894813 2.638697 + H ( 10) 2.600350 2.311610 1.629780 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000036 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 7.20E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1008878600 3.50E-02 + 2 -134.9358349722 1.34E-02 + 3 -135.0991525824 3.98E-03 + 4 -135.1202948962 2.91E-03 + 5 -135.1506969585 2.72E-04 + 6 -135.1509596449 6.31E-05 + 7 -135.1509758958 1.19E-05 + 8 -135.1509765073 2.33E-06 + 9 -135.1509765287 7.71E-07 + 10 -135.1509765312 2.25E-07 + 11 -135.1509765314 2.98E-08 + 12 -135.1509765312 4.56E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.35 s wall 26.64 s + SCF energy in the final basis set = -135.1509765312 + Total energy in the final basis set = -135.1509765312 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.983 -0.826 -0.690 -0.558 -0.529 + -0.499 -0.434 -0.416 -0.413 -0.300 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.156 0.173 0.226 + 0.246 0.291 0.310 0.353 0.369 0.385 0.447 0.457 + 0.469 0.489 0.496 0.506 0.525 0.535 0.559 0.578 + 0.597 0.609 0.654 0.668 0.709 0.824 0.828 0.868 + 0.903 0.951 0.985 1.010 1.017 1.071 1.085 1.097 + 1.124 1.147 1.172 1.176 1.205 1.218 1.265 1.292 + 1.317 1.332 1.360 1.375 1.420 1.429 1.460 1.529 + 1.550 1.569 1.598 1.646 1.693 1.753 1.821 1.858 + 2.222 2.300 2.311 2.348 2.418 2.438 2.485 2.562 + 2.583 2.628 2.663 2.736 2.804 2.811 2.834 2.846 + 2.893 2.904 2.955 3.000 3.009 3.022 3.063 3.088 + 3.091 3.109 3.151 3.160 3.224 3.258 3.275 3.312 + 3.334 3.354 3.379 3.395 3.416 3.451 3.466 3.488 + 3.508 3.531 3.551 3.588 3.653 3.681 3.715 3.737 + 3.777 3.787 3.812 3.838 3.857 3.872 3.898 3.939 + 3.946 3.975 4.014 4.035 4.049 4.084 4.107 4.116 + 4.141 4.180 4.201 4.251 4.268 4.282 4.328 4.382 + 4.410 4.482 4.493 4.644 4.704 4.770 4.800 4.806 + 4.829 4.845 4.887 4.930 4.990 5.042 5.118 5.172 + 5.220 5.282 5.306 5.316 5.341 5.368 5.392 5.478 + 5.488 5.543 5.677 5.733 5.765 5.790 5.838 5.906 + 5.984 6.094 6.152 6.729 12.027 12.935 13.506 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.983 -0.826 -0.690 -0.558 -0.529 + -0.499 -0.434 -0.416 -0.413 -0.300 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.156 0.173 0.226 + 0.246 0.291 0.310 0.353 0.369 0.385 0.447 0.457 + 0.469 0.489 0.496 0.506 0.525 0.535 0.559 0.578 + 0.597 0.609 0.654 0.668 0.709 0.824 0.828 0.868 + 0.903 0.951 0.985 1.010 1.017 1.071 1.085 1.097 + 1.124 1.147 1.172 1.176 1.205 1.218 1.265 1.292 + 1.317 1.332 1.360 1.375 1.420 1.429 1.460 1.529 + 1.550 1.569 1.598 1.646 1.693 1.753 1.821 1.858 + 2.222 2.300 2.311 2.348 2.418 2.438 2.485 2.562 + 2.583 2.628 2.663 2.736 2.804 2.811 2.834 2.846 + 2.893 2.904 2.955 3.000 3.009 3.022 3.063 3.088 + 3.091 3.109 3.151 3.160 3.224 3.258 3.275 3.312 + 3.334 3.354 3.379 3.395 3.416 3.451 3.466 3.488 + 3.508 3.531 3.551 3.588 3.653 3.681 3.715 3.737 + 3.777 3.787 3.812 3.838 3.857 3.872 3.898 3.939 + 3.946 3.975 4.014 4.035 4.049 4.084 4.107 4.116 + 4.141 4.180 4.201 4.251 4.268 4.282 4.328 4.382 + 4.410 4.482 4.493 4.644 4.704 4.770 4.800 4.806 + 4.829 4.845 4.887 4.930 4.990 5.042 5.118 5.172 + 5.220 5.282 5.306 5.316 5.341 5.368 5.392 5.478 + 5.488 5.543 5.677 5.733 5.765 5.790 5.838 5.906 + 5.984 6.094 6.152 6.729 12.027 12.935 13.506 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.339518 0.000000 + 2 C -0.084109 0.000000 + 3 N -0.422023 0.000000 + 4 H 0.106413 0.000000 + 5 H 0.119961 0.000000 + 6 H 0.098205 0.000000 + 7 H 0.096471 0.000000 + 8 H 0.083214 0.000000 + 9 H 0.171230 0.000000 + 10 H 0.170154 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2577 Y -0.0873 Z 1.2437 + Tot 1.2731 + Quadrupole Moments (Debye-Ang) + XX -20.4503 XY 0.1172 YY -19.6936 + XZ -2.3468 YZ -0.5533 ZZ -22.0878 + Octopole Moments (Debye-Ang^2) + XXX -8.4952 XXY 1.8893 XYY -2.6671 + YYY -0.1714 XXZ 5.4131 XYZ 0.6077 + YYZ 1.5489 XZZ -0.0106 YZZ 1.1773 + ZZZ 4.9223 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.8758 XXXY 0.9778 XXYY -38.9561 + XYYY 1.8332 YYYY -61.0198 XXXZ -5.6418 + XXYZ -1.7844 XYYZ 0.3147 YYYZ -4.3359 + XXZZ -38.4275 XYZZ -1.7227 YYZZ -16.8078 + XZZZ -0.9452 YZZZ -2.7656 ZZZZ -40.2435 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0014366 -0.0006008 -0.0010723 0.0000058 0.0002854 -0.0003231 + 2 0.0006480 -0.0015980 -0.0004174 -0.0000060 0.0000059 0.0002368 + 3 0.0005703 -0.0010727 0.0030769 -0.0001519 -0.0000856 -0.0000779 + 7 8 9 10 + 1 0.0016071 -0.0002681 0.0007005 0.0011021 + 2 -0.0000936 0.0008409 0.0009425 -0.0005591 + 3 -0.0002636 0.0003531 -0.0023550 0.0000065 + Max gradient component = 3.077E-03 + RMS gradient = 9.994E-04 + Gradient time: CPU 6.14 s wall 6.58 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2632758599 -0.2470853781 -0.1300754140 + 2 C -0.0272716478 0.5241620952 0.0635112973 + 3 N -1.1755834807 -0.3411590104 -0.2032976137 + 4 H 2.1313931415 0.4027411982 -0.0349729353 + 5 H 1.2849972069 -0.7029985204 -1.1199175588 + 6 H 1.3515921822 -1.0418604298 0.6116974594 + 7 H -0.0395511429 1.3638555773 -0.6344297294 + 8 H -0.0440040068 0.9535516092 1.0718984859 + 9 H -0.9573476575 -1.2972122187 0.0410788324 + 10 H -1.9835036016 -0.0655973898 0.3348649168 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150976531 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -90.000 -90.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.932293 0.020544 0.045001 0.073372 0.080550 0.082818 + 0.083823 0.112672 0.137236 0.159981 0.160000 0.162222 + 0.166861 0.234747 0.336309 0.346024 0.346618 0.347961 + 0.349599 0.358141 0.371841 0.455952 0.472972 1.095154 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000109 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00018620 + Step Taken. Stepsize is 0.085376 + + Maximum Tolerance Cnvgd? + Gradient 0.001787 0.000300 NO + Displacement 0.042003 0.001200 NO + Energy change -0.000488 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.074491 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2641402681 -0.2458489825 -0.1316186969 + 2 C -0.0297067113 0.5237268180 0.0681759085 + 3 N -1.1734261179 -0.3441960812 -0.2108854499 + 4 H 2.1307013614 0.4057294635 -0.0341900435 + 5 H 1.2825059183 -0.6954348863 -1.1242457312 + 6 H 1.3584132040 -1.0455853432 0.6045986945 + 7 H -0.0351548251 1.3585533886 -0.6354376194 + 8 H -0.0440180386 0.9468314129 1.0785990521 + 9 H -0.9627384526 -1.2939333239 0.0681110215 + 10 H -1.9867197531 -0.0614449333 0.3172506049 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3306715277 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518619 + N ( 3) 2.440837 1.462621 + H ( 4) 1.088566 2.166048 3.392767 + H ( 5) 1.089850 2.151773 2.643709 1.766414 + H ( 6) 1.091092 2.162722 2.750849 1.763745 1.765579 + H ( 7) 2.125114 1.091805 2.091713 2.441374 2.488781 3.042960 + H ( 8) 2.144386 1.095526 2.145946 2.502098 3.051103 2.482179 + H ( 9) 2.469284 2.043144 1.012042 3.531103 2.611712 2.395254 + H ( 10) 3.286880 2.057757 1.010110 4.158716 3.628731 3.498716 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.762815 + H ( 9) 2.896736 2.624149 + H ( 10) 2.594728 2.317404 1.621615 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000036 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 7.31E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0975098194 3.50E-02 + 2 -134.9352524502 1.34E-02 + 3 -135.0990624593 3.99E-03 + 4 -135.1203061727 2.92E-03 + 5 -135.1508203015 2.75E-04 + 6 -135.1510899750 6.34E-05 + 7 -135.1511063827 1.21E-05 + 8 -135.1511070119 2.31E-06 + 9 -135.1511070331 7.70E-07 + 10 -135.1511070356 2.28E-07 + 11 -135.1511070358 3.04E-08 + 12 -135.1511070356 4.73E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.08 s wall 25.93 s + SCF energy in the final basis set = -135.1511070356 + Total energy in the final basis set = -135.1511070356 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.984 -0.825 -0.690 -0.557 -0.530 + -0.498 -0.434 -0.416 -0.411 -0.302 + -- Virtual -- + 0.069 0.101 0.110 0.134 0.147 0.156 0.174 0.225 + 0.246 0.292 0.310 0.352 0.369 0.385 0.445 0.457 + 0.468 0.489 0.495 0.506 0.525 0.535 0.558 0.578 + 0.597 0.610 0.652 0.669 0.710 0.824 0.829 0.867 + 0.900 0.950 0.983 1.009 1.015 1.071 1.086 1.096 + 1.125 1.150 1.172 1.176 1.207 1.216 1.265 1.291 + 1.316 1.332 1.361 1.376 1.416 1.428 1.461 1.529 + 1.550 1.569 1.597 1.649 1.689 1.750 1.817 1.858 + 2.224 2.302 2.309 2.350 2.414 2.438 2.483 2.563 + 2.583 2.628 2.662 2.738 2.804 2.812 2.835 2.845 + 2.894 2.903 2.955 2.999 3.004 3.019 3.061 3.088 + 3.091 3.111 3.149 3.161 3.220 3.255 3.277 3.312 + 3.337 3.354 3.377 3.398 3.416 3.451 3.466 3.486 + 3.507 3.526 3.548 3.588 3.656 3.681 3.714 3.736 + 3.778 3.789 3.810 3.833 3.854 3.870 3.899 3.937 + 3.945 3.970 4.011 4.035 4.047 4.085 4.101 4.119 + 4.137 4.175 4.198 4.250 4.270 4.287 4.328 4.375 + 4.412 4.485 4.496 4.646 4.706 4.772 4.802 4.806 + 4.830 4.841 4.889 4.922 4.991 5.043 5.112 5.170 + 5.218 5.279 5.307 5.321 5.342 5.365 5.388 5.479 + 5.488 5.548 5.665 5.731 5.765 5.789 5.833 5.899 + 5.984 6.087 6.149 6.736 12.038 12.914 13.489 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.984 -0.825 -0.690 -0.557 -0.530 + -0.498 -0.434 -0.416 -0.411 -0.302 + -- Virtual -- + 0.069 0.101 0.110 0.134 0.147 0.156 0.174 0.225 + 0.246 0.292 0.310 0.352 0.369 0.385 0.445 0.457 + 0.468 0.489 0.495 0.506 0.525 0.535 0.558 0.578 + 0.597 0.610 0.652 0.669 0.710 0.824 0.829 0.867 + 0.900 0.950 0.983 1.009 1.015 1.071 1.086 1.096 + 1.125 1.150 1.172 1.176 1.207 1.216 1.265 1.291 + 1.316 1.332 1.361 1.376 1.416 1.428 1.461 1.529 + 1.550 1.569 1.597 1.649 1.689 1.750 1.817 1.858 + 2.224 2.302 2.309 2.350 2.414 2.438 2.483 2.563 + 2.583 2.628 2.662 2.738 2.804 2.812 2.835 2.845 + 2.894 2.903 2.955 2.999 3.004 3.019 3.061 3.088 + 3.091 3.111 3.149 3.161 3.220 3.255 3.277 3.312 + 3.337 3.354 3.377 3.398 3.416 3.451 3.466 3.486 + 3.507 3.526 3.548 3.588 3.656 3.681 3.714 3.736 + 3.778 3.789 3.810 3.833 3.854 3.870 3.899 3.937 + 3.945 3.970 4.011 4.035 4.047 4.085 4.101 4.119 + 4.137 4.175 4.198 4.250 4.270 4.287 4.328 4.375 + 4.412 4.485 4.496 4.646 4.706 4.772 4.802 4.806 + 4.830 4.841 4.889 4.922 4.991 5.043 5.112 5.170 + 5.218 5.279 5.307 5.321 5.342 5.365 5.388 5.479 + 5.488 5.548 5.665 5.731 5.765 5.789 5.833 5.899 + 5.984 6.087 6.149 6.736 12.038 12.914 13.489 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.339197 0.000000 + 2 C -0.086521 0.000000 + 3 N -0.417803 0.000000 + 4 H 0.106164 0.000000 + 5 H 0.120551 0.000000 + 6 H 0.097592 0.000000 + 7 H 0.097316 0.000000 + 8 H 0.083998 0.000000 + 9 H 0.169515 0.000000 + 10 H 0.168385 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2387 Y -0.0615 Z 1.2703 + Tot 1.2940 + Quadrupole Moments (Debye-Ang) + XX -20.4247 XY 0.1041 YY -19.7403 + XZ -2.3438 YZ -0.6367 ZZ -22.0945 + Octopole Moments (Debye-Ang^2) + XXX -8.6443 XXY 1.9203 XYY -2.6273 + YYY -0.0990 XXZ 5.3757 XYZ 0.6815 + YYZ 1.6546 XZZ 0.0209 YZZ 1.2325 + ZZZ 5.0124 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.8747 XXXY 0.8465 XXYY -38.9599 + XYYY 1.7416 YYYY -61.0613 XXXZ -5.4906 + XXYZ -1.8821 XYYZ 0.2034 YYYZ -4.5322 + XXZZ -38.5462 XYZZ -1.7466 YYZZ -16.8152 + XZZZ -1.0582 YZZZ -2.8398 ZZZZ -40.4026 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007524 -0.0032913 -0.0002076 -0.0000021 0.0001559 -0.0000584 + 2 0.0005286 0.0003580 0.0005805 -0.0000273 -0.0000021 0.0000427 + 3 -0.0000021 0.0010855 0.0006434 -0.0000671 -0.0000680 -0.0000177 + 7 8 9 10 + 1 0.0023690 0.0003671 0.0002700 0.0011497 + 2 -0.0009438 0.0002474 0.0004026 -0.0011867 + 3 -0.0013449 0.0004555 -0.0014990 0.0008145 + Max gradient component = 3.291E-03 + RMS gradient = 9.731E-04 + Gradient time: CPU 6.07 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2641402681 -0.2458489825 -0.1316186969 + 2 C -0.0297067113 0.5237268180 0.0681759085 + 3 N -1.1734261179 -0.3441960812 -0.2108854499 + 4 H 2.1307013614 0.4057294635 -0.0341900435 + 5 H 1.2825059183 -0.6954348863 -1.1242457312 + 6 H 1.3584132040 -1.0455853432 0.6045986945 + 7 H -0.0351548251 1.3585533886 -0.6354376194 + 8 H -0.0440180386 0.9468314129 1.0785990521 + 9 H -0.9627384526 -1.2939333239 0.0681110215 + 10 H -1.9867197531 -0.0614449333 0.3172506049 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151107036 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -90.000 -90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013538 0.045007 0.074055 0.081174 0.082813 0.083827 + 0.111562 0.135035 0.159721 0.159999 0.160001 0.163130 + 0.167093 0.234226 0.331339 0.345434 0.346270 0.347891 + 0.348220 0.350046 0.373926 0.454620 0.459660 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00010850 + Step Taken. Stepsize is 0.073407 + + Maximum Tolerance Cnvgd? + Gradient 0.001516 0.000300 NO + Displacement 0.036883 0.001200 NO + Energy change -0.000131 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.061152 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2667295766 -0.2457603343 -0.1330327734 + 2 C -0.0296430702 0.5223063934 0.0701857269 + 3 N -1.1727660922 -0.3458980548 -0.2196880076 + 4 H 2.1316116653 0.4075382373 -0.0319325806 + 5 H 1.2834204144 -0.6894516750 -1.1281536855 + 6 H 1.3634654342 -1.0495308495 0.5985188078 + 7 H -0.0365523149 1.3548857989 -0.6354863625 + 8 H -0.0474515354 0.9400242000 1.0817456814 + 9 H -0.9678851500 -1.2884727765 0.0914508305 + 10 H -1.9869320747 -0.0572434067 0.3067501035 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2803772043 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520463 + N ( 3) 2.443087 1.464423 + H ( 4) 1.088596 2.166708 3.394382 + H ( 5) 1.089682 2.151397 2.641248 1.767630 + H ( 6) 1.091134 2.165770 2.756271 1.763680 1.765634 + H ( 7) 2.124399 1.091425 2.087232 2.441860 2.482814 3.043688 + H ( 8) 2.146822 1.094559 2.147943 2.504423 3.051240 2.486468 + H ( 9) 2.476115 2.039527 1.013524 3.535330 2.629570 2.397792 + H ( 10) 3.288657 2.054950 1.011595 4.158501 3.626823 3.506412 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.766668 + H ( 9) 2.895369 2.606546 + H ( 10) 2.585711 2.314464 1.612680 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 7.42E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0933240332 3.50E-02 + 2 -134.9346142212 1.34E-02 + 3 -135.0989660640 3.99E-03 + 4 -135.1202836763 2.92E-03 + 5 -135.1508769204 2.80E-04 + 6 -135.1511562391 6.39E-05 + 7 -135.1511728551 1.22E-05 + 8 -135.1511735042 2.33E-06 + 9 -135.1511735257 7.82E-07 + 10 -135.1511735282 2.31E-07 + 11 -135.1511735284 3.08E-08 + 12 -135.1511735282 4.91E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.39 s wall 26.53 s + SCF energy in the final basis set = -135.1511735282 + Total energy in the final basis set = -135.1511735282 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.524 -0.984 -0.825 -0.690 -0.555 -0.531 + -0.497 -0.434 -0.416 -0.410 -0.304 + -- Virtual -- + 0.068 0.101 0.110 0.134 0.147 0.156 0.174 0.225 + 0.245 0.292 0.310 0.352 0.368 0.384 0.443 0.457 + 0.468 0.490 0.495 0.506 0.526 0.535 0.557 0.578 + 0.597 0.610 0.650 0.669 0.711 0.824 0.828 0.867 + 0.898 0.949 0.982 1.009 1.013 1.071 1.087 1.096 + 1.124 1.151 1.172 1.177 1.209 1.216 1.264 1.290 + 1.316 1.332 1.360 1.377 1.413 1.428 1.461 1.528 + 1.549 1.569 1.596 1.652 1.685 1.748 1.813 1.858 + 2.223 2.303 2.307 2.351 2.409 2.437 2.482 2.563 + 2.582 2.629 2.662 2.738 2.804 2.812 2.835 2.843 + 2.895 2.901 2.955 2.997 2.998 3.018 3.060 3.089 + 3.092 3.112 3.148 3.162 3.217 3.252 3.280 3.311 + 3.340 3.354 3.375 3.402 3.416 3.451 3.467 3.484 + 3.507 3.522 3.544 3.586 3.657 3.682 3.712 3.734 + 3.779 3.791 3.807 3.829 3.850 3.868 3.898 3.936 + 3.944 3.969 4.011 4.036 4.044 4.083 4.093 4.119 + 4.135 4.169 4.197 4.249 4.271 4.292 4.327 4.369 + 4.415 4.488 4.499 4.648 4.709 4.773 4.802 4.808 + 4.829 4.840 4.894 4.918 4.991 5.044 5.109 5.168 + 5.214 5.276 5.306 5.323 5.341 5.360 5.385 5.480 + 5.486 5.553 5.650 5.727 5.766 5.789 5.831 5.892 + 5.982 6.080 6.145 6.743 12.042 12.876 13.479 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.524 -0.984 -0.825 -0.690 -0.555 -0.531 + -0.497 -0.434 -0.416 -0.410 -0.304 + -- Virtual -- + 0.068 0.101 0.110 0.134 0.147 0.156 0.174 0.225 + 0.245 0.292 0.310 0.352 0.368 0.384 0.443 0.457 + 0.468 0.490 0.495 0.506 0.526 0.535 0.557 0.578 + 0.597 0.610 0.650 0.669 0.711 0.824 0.828 0.867 + 0.898 0.949 0.982 1.009 1.013 1.071 1.087 1.096 + 1.124 1.151 1.172 1.177 1.209 1.216 1.264 1.290 + 1.316 1.332 1.360 1.377 1.413 1.428 1.461 1.528 + 1.549 1.569 1.596 1.652 1.685 1.748 1.813 1.858 + 2.223 2.303 2.307 2.351 2.409 2.437 2.482 2.563 + 2.582 2.629 2.662 2.738 2.804 2.812 2.835 2.843 + 2.895 2.901 2.955 2.997 2.998 3.018 3.060 3.089 + 3.092 3.112 3.148 3.162 3.217 3.252 3.280 3.311 + 3.340 3.354 3.375 3.402 3.416 3.451 3.467 3.484 + 3.507 3.522 3.544 3.586 3.657 3.682 3.712 3.734 + 3.779 3.791 3.807 3.829 3.850 3.868 3.898 3.936 + 3.944 3.969 4.011 4.036 4.044 4.083 4.093 4.119 + 4.135 4.169 4.197 4.249 4.271 4.292 4.327 4.369 + 4.415 4.488 4.499 4.648 4.709 4.773 4.802 4.808 + 4.829 4.840 4.894 4.918 4.991 5.044 5.109 5.168 + 5.214 5.276 5.306 5.323 5.341 5.360 5.385 5.480 + 5.486 5.553 5.650 5.727 5.766 5.789 5.831 5.892 + 5.982 6.080 6.145 6.743 12.042 12.876 13.479 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.338334 0.000000 + 2 C -0.089610 0.000000 + 3 N -0.413563 0.000000 + 4 H 0.106056 0.000000 + 5 H 0.121035 0.000000 + 6 H 0.097238 0.000000 + 7 H 0.098534 0.000000 + 8 H 0.084892 0.000000 + 9 H 0.167248 0.000000 + 10 H 0.166504 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2352 Y -0.0354 Z 1.3044 + Tot 1.3259 + Quadrupole Moments (Debye-Ang) + XX -20.4281 XY 0.0763 YY -19.7865 + XZ -2.3643 YZ -0.7091 ZZ -22.0942 + Octopole Moments (Debye-Ang^2) + XXX -8.6834 XXY 1.9639 XYY -2.5954 + YYY 0.0227 XXZ 5.4075 XYZ 0.7530 + YYZ 1.7701 XZZ 0.0311 YZZ 1.2758 + ZZZ 5.1596 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.3468 XXXY 0.7816 XXYY -39.0117 + XYYY 1.6529 YYYY -61.0575 XXXZ -5.4673 + XXYZ -1.9652 XYYZ 0.1006 YYYZ -4.6907 + XXZZ -38.6755 XYZZ -1.7615 YYZZ -16.8087 + XZZZ -1.2149 YZZZ -2.8958 ZZZZ -40.5511 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001088 -0.0036604 0.0001211 -0.0000274 -0.0000146 0.0000720 + 2 0.0000227 0.0015147 0.0019318 0.0000315 0.0000349 -0.0000170 + 3 -0.0002270 0.0028434 -0.0021739 -0.0000004 -0.0000498 -0.0000421 + 7 8 9 10 + 1 0.0021149 0.0003689 -0.0000078 0.0009246 + 2 -0.0015767 -0.0001969 0.0000045 -0.0017496 + 3 -0.0019388 0.0001965 -0.0004595 0.0018515 + Max gradient component = 3.660E-03 + RMS gradient = 1.301E-03 + Gradient time: CPU 5.98 s wall 6.55 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2667295766 -0.2457603343 -0.1330327734 + 2 C -0.0296430702 0.5223063934 0.0701857269 + 3 N -1.1727660922 -0.3458980548 -0.2196880076 + 4 H 2.1316116653 0.4075382373 -0.0319325806 + 5 H 1.2834204144 -0.6894516750 -1.1281536855 + 6 H 1.3634654342 -1.0495308495 0.5985188078 + 7 H -0.0365523149 1.3548857989 -0.6354863625 + 8 H -0.0474515354 0.9400242000 1.0817456814 + 9 H -0.9678851500 -1.2884727765 0.0914508305 + 10 H -1.9869320747 -0.0572434067 0.3067501035 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151173528 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -90.000 -90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013485 0.045012 0.071756 0.076816 0.082816 0.083838 + 0.098063 0.134666 0.159709 0.159994 0.160133 0.163980 + 0.166266 0.231089 0.328218 0.342846 0.346086 0.347420 + 0.347977 0.349753 0.378094 0.454705 0.457736 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002062 + Step Taken. Stepsize is 0.021588 + + Maximum Tolerance Cnvgd? + Gradient 0.000685 0.000300 NO + Displacement 0.012792 0.001200 NO + Energy change -0.000066 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.017197 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2679317197 -0.2460015830 -0.1334392006 + 2 C -0.0284747862 0.5217606233 0.0691800021 + 3 N -1.1735240253 -0.3462531103 -0.2229024430 + 4 H 2.1327718239 0.4070462206 -0.0303477567 + 5 H 1.2853435218 -0.6881722118 -1.1291697491 + 6 H 1.3633356862 -1.0508269072 0.5970814008 + 7 H -0.0390786569 1.3553297308 -0.6350341806 + 8 H -0.0498290031 0.9383992142 1.0808440951 + 9 H -0.9688868767 -1.2864820008 0.0968906481 + 10 H -1.9855925502 -0.0564024429 0.3072549244 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2509630577 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520258 + N ( 3) 2.445150 1.466253 + H ( 4) 1.088599 2.166576 3.396488 + H ( 5) 1.089632 2.150837 2.642775 1.767781 + H ( 6) 1.091103 2.165375 2.757618 1.763829 1.765657 + H ( 7) 2.127002 1.091269 2.086193 2.445776 2.484787 3.045401 + H ( 8) 2.147972 1.094307 2.147738 2.506158 3.051652 2.487585 + H ( 9) 2.477702 2.038353 1.013989 3.536172 2.634911 2.396870 + H ( 10) 3.288705 2.054571 1.012193 4.158087 3.627874 3.505453 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.765838 + H ( 9) 2.894724 2.600563 + H ( 10) 2.582598 2.309816 1.609671 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 7.46E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0912023279 3.49E-02 + 2 -134.9343743653 1.34E-02 + 3 -135.0989480749 4.00E-03 + 4 -135.1202800078 2.92E-03 + 5 -135.1508850474 2.82E-04 + 6 -135.1511687926 6.41E-05 + 7 -135.1511855173 1.23E-05 + 8 -135.1511861734 2.35E-06 + 9 -135.1511861952 7.93E-07 + 10 -135.1511861978 2.31E-07 + 11 -135.1511861980 3.09E-08 + 12 -135.1511861979 4.95E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.40 s wall 25.78 s + SCF energy in the final basis set = -135.1511861979 + Total energy in the final basis set = -135.1511861979 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.524 -0.984 -0.825 -0.690 -0.554 -0.531 + -0.496 -0.434 -0.416 -0.411 -0.305 + -- Virtual -- + 0.068 0.101 0.110 0.134 0.147 0.156 0.174 0.224 + 0.246 0.292 0.310 0.352 0.367 0.384 0.443 0.457 + 0.468 0.490 0.495 0.506 0.526 0.535 0.557 0.578 + 0.597 0.610 0.649 0.669 0.711 0.823 0.827 0.867 + 0.898 0.949 0.982 1.009 1.013 1.071 1.088 1.096 + 1.124 1.151 1.172 1.177 1.209 1.217 1.264 1.291 + 1.316 1.332 1.359 1.377 1.412 1.428 1.461 1.528 + 1.549 1.570 1.595 1.653 1.684 1.747 1.813 1.858 + 2.222 2.303 2.306 2.351 2.407 2.436 2.482 2.563 + 2.583 2.629 2.661 2.737 2.803 2.812 2.835 2.842 + 2.895 2.901 2.956 2.995 2.997 3.017 3.060 3.089 + 3.092 3.112 3.148 3.163 3.217 3.252 3.280 3.310 + 3.340 3.354 3.374 3.404 3.416 3.450 3.467 3.483 + 3.507 3.521 3.543 3.585 3.657 3.683 3.711 3.733 + 3.779 3.792 3.806 3.829 3.847 3.869 3.896 3.937 + 3.944 3.969 4.012 4.036 4.042 4.082 4.091 4.119 + 4.135 4.167 4.197 4.248 4.272 4.294 4.327 4.366 + 4.416 4.488 4.501 4.649 4.710 4.773 4.801 4.807 + 4.829 4.841 4.896 4.917 4.991 5.044 5.108 5.167 + 5.212 5.275 5.306 5.322 5.340 5.358 5.384 5.479 + 5.485 5.554 5.644 5.726 5.767 5.789 5.830 5.890 + 5.980 6.077 6.142 6.745 12.038 12.852 13.478 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.524 -0.984 -0.825 -0.690 -0.554 -0.531 + -0.496 -0.434 -0.416 -0.411 -0.305 + -- Virtual -- + 0.068 0.101 0.110 0.134 0.147 0.156 0.174 0.224 + 0.246 0.292 0.310 0.352 0.367 0.384 0.443 0.457 + 0.468 0.490 0.495 0.506 0.526 0.535 0.557 0.578 + 0.597 0.610 0.649 0.669 0.711 0.823 0.827 0.867 + 0.898 0.949 0.982 1.009 1.013 1.071 1.088 1.096 + 1.124 1.151 1.172 1.177 1.209 1.217 1.264 1.291 + 1.316 1.332 1.359 1.377 1.412 1.428 1.461 1.528 + 1.549 1.570 1.595 1.653 1.684 1.747 1.813 1.858 + 2.222 2.303 2.306 2.351 2.407 2.436 2.482 2.563 + 2.583 2.629 2.661 2.737 2.803 2.812 2.835 2.842 + 2.895 2.901 2.956 2.995 2.997 3.017 3.060 3.089 + 3.092 3.112 3.148 3.163 3.217 3.252 3.280 3.310 + 3.340 3.354 3.374 3.404 3.416 3.450 3.467 3.483 + 3.507 3.521 3.543 3.585 3.657 3.683 3.711 3.733 + 3.779 3.792 3.806 3.829 3.847 3.869 3.896 3.937 + 3.944 3.969 4.012 4.036 4.042 4.082 4.091 4.119 + 4.135 4.167 4.197 4.248 4.272 4.294 4.327 4.366 + 4.416 4.488 4.501 4.649 4.710 4.773 4.801 4.807 + 4.829 4.841 4.896 4.917 4.991 5.044 5.108 5.167 + 5.212 5.275 5.306 5.322 5.340 5.358 5.384 5.479 + 5.485 5.554 5.644 5.726 5.767 5.789 5.830 5.890 + 5.980 6.077 6.142 6.745 12.038 12.852 13.478 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337814 0.000000 + 2 C -0.090738 0.000000 + 3 N -0.412409 0.000000 + 4 H 0.106109 0.000000 + 5 H 0.121158 0.000000 + 6 H 0.097165 0.000000 + 7 H 0.099057 0.000000 + 8 H 0.085188 0.000000 + 9 H 0.166408 0.000000 + 10 H 0.165875 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2433 Y -0.0270 Z 1.3185 + Tot 1.3410 + Quadrupole Moments (Debye-Ang) + XX -20.4446 XY 0.0613 YY -19.7967 + XZ -2.3833 YZ -0.7271 ZZ -22.0936 + Octopole Moments (Debye-Ang^2) + XXX -8.6239 XXY 1.9824 XYY -2.5867 + YYY 0.0790 XXZ 5.4531 XYZ 0.7750 + YYZ 1.8116 XZZ 0.0303 YZZ 1.2845 + ZZZ 5.2353 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.6814 XXXY 0.7663 XXYY -39.0555 + XYYY 1.6121 YYYY -61.0519 XXXZ -5.5286 + XXYZ -1.9840 XYYZ 0.0712 YYYZ -4.7230 + XXZZ -38.7183 XYZZ -1.7693 YYZZ -16.8073 + XZZZ -1.2833 YZZZ -2.9022 ZZZZ -40.5904 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002727 -0.0024998 -0.0003212 -0.0000219 -0.0000606 0.0000568 + 2 -0.0001194 0.0015782 0.0021207 0.0000353 0.0000678 -0.0000156 + 3 -0.0001279 0.0030069 -0.0031429 -0.0000001 -0.0000374 -0.0000505 + 7 8 9 10 + 1 0.0016941 0.0001268 -0.0000383 0.0007915 + 2 -0.0015456 -0.0001926 -0.0000292 -0.0018996 + 3 -0.0018528 0.0000567 -0.0000876 0.0022357 + Max gradient component = 3.143E-03 + RMS gradient = 1.296E-03 + Gradient time: CPU 6.17 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2679317197 -0.2460015830 -0.1334392006 + 2 C -0.0284747862 0.5217606233 0.0691800021 + 3 N -1.1735240253 -0.3462531103 -0.2229024430 + 4 H 2.1327718239 0.4070462206 -0.0303477567 + 5 H 1.2853435218 -0.6881722118 -1.1291697491 + 6 H 1.3633356862 -1.0508269072 0.5970814008 + 7 H -0.0390786569 1.3553297308 -0.6350341806 + 8 H -0.0498290031 0.9383992142 1.0808440951 + 9 H -0.9688868767 -1.2864820008 0.0968906481 + 10 H -1.9855925502 -0.0564024429 0.3072549244 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151186198 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -90.000 -90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014938 0.044140 0.054388 0.075844 0.082814 0.083817 + 0.095335 0.134825 0.159689 0.160009 0.160528 0.162365 + 0.165793 0.231116 0.332485 0.341501 0.346096 0.347256 + 0.347983 0.349611 0.368572 0.455153 0.459674 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000295 + Step Taken. Stepsize is 0.007047 + + Maximum Tolerance Cnvgd? + Gradient 0.000251 0.000300 YES + Displacement 0.003929 0.001200 NO + Energy change -0.000013 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007067 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2679514812 -0.2460723522 -0.1335003215 + 2 C -0.0278833053 0.5217158081 0.0682688622 + 3 N -1.1739107117 -0.3463234137 -0.2233898670 + 4 H 2.1331327639 0.4064029568 -0.0296326738 + 5 H 1.2863344622 -0.6882680538 -1.1292239173 + 6 H 1.3620888398 -1.0510257248 0.5970236821 + 7 H -0.0401927811 1.3561682586 -0.6347858676 + 8 H -0.0506313466 0.9386438340 1.0798478789 + 9 H -0.9683715163 -1.2863597338 0.0966133471 + 10 H -1.9845210331 -0.0564840464 0.3091366174 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2470925386 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519670 + N ( 3) 2.445572 1.466948 + H ( 4) 1.088601 2.166304 3.397157 + H ( 5) 1.089652 2.150632 2.643911 1.767618 + H ( 6) 1.091090 2.164514 2.756987 1.763889 1.765577 + H ( 7) 2.128310 1.091214 2.086394 2.447776 2.486737 3.046035 + H ( 8) 2.148122 1.094367 2.147400 2.506602 3.051937 2.487505 + H ( 9) 2.477154 2.038249 1.014060 3.535635 2.635164 2.395170 + H ( 10) 3.287925 2.054450 1.012265 4.157415 3.628571 3.503111 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.764768 + H ( 9) 2.894722 2.599930 + H ( 10) 2.582051 2.307424 1.609447 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 7.46E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0909678169 3.49E-02 + 2 -134.9343553920 1.34E-02 + 3 -135.0989522927 4.00E-03 + 4 -135.1202836449 2.92E-03 + 5 -135.1508858866 2.82E-04 + 6 -135.1511703916 6.41E-05 + 7 -135.1511871503 1.23E-05 + 8 -135.1511878075 2.35E-06 + 9 -135.1511878294 7.96E-07 + 10 -135.1511878320 2.31E-07 + 11 -135.1511878322 3.09E-08 + 12 -135.1511878321 4.95E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.38 s wall 26.00 s + SCF energy in the final basis set = -135.1511878321 + Total energy in the final basis set = -135.1511878321 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.524 -0.984 -0.825 -0.690 -0.554 -0.531 + -0.496 -0.434 -0.416 -0.411 -0.305 + -- Virtual -- + 0.068 0.101 0.110 0.134 0.147 0.156 0.174 0.224 + 0.246 0.292 0.310 0.352 0.367 0.384 0.442 0.457 + 0.468 0.490 0.495 0.506 0.526 0.535 0.557 0.578 + 0.597 0.610 0.649 0.668 0.711 0.823 0.826 0.867 + 0.898 0.949 0.982 1.009 1.013 1.071 1.088 1.096 + 1.124 1.151 1.172 1.177 1.209 1.217 1.263 1.291 + 1.316 1.332 1.359 1.377 1.412 1.428 1.460 1.528 + 1.549 1.570 1.595 1.653 1.684 1.747 1.813 1.858 + 2.222 2.302 2.306 2.351 2.407 2.436 2.483 2.563 + 2.583 2.629 2.661 2.737 2.803 2.812 2.835 2.841 + 2.895 2.900 2.956 2.995 2.997 3.017 3.061 3.089 + 3.092 3.111 3.148 3.163 3.217 3.252 3.281 3.310 + 3.340 3.355 3.374 3.404 3.416 3.450 3.467 3.483 + 3.507 3.521 3.543 3.584 3.656 3.683 3.710 3.732 + 3.779 3.792 3.805 3.829 3.847 3.869 3.895 3.937 + 3.944 3.970 4.013 4.036 4.042 4.082 4.091 4.119 + 4.136 4.166 4.197 4.248 4.272 4.295 4.327 4.366 + 4.416 4.488 4.501 4.649 4.711 4.773 4.801 4.807 + 4.829 4.841 4.896 4.918 4.991 5.044 5.109 5.168 + 5.212 5.275 5.306 5.321 5.340 5.357 5.384 5.479 + 5.486 5.554 5.644 5.725 5.768 5.789 5.831 5.889 + 5.979 6.076 6.142 6.745 12.036 12.845 13.480 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.524 -0.984 -0.825 -0.690 -0.554 -0.531 + -0.496 -0.434 -0.416 -0.411 -0.305 + -- Virtual -- + 0.068 0.101 0.110 0.134 0.147 0.156 0.174 0.224 + 0.246 0.292 0.310 0.352 0.367 0.384 0.442 0.457 + 0.468 0.490 0.495 0.506 0.526 0.535 0.557 0.578 + 0.597 0.610 0.649 0.668 0.711 0.823 0.826 0.867 + 0.898 0.949 0.982 1.009 1.013 1.071 1.088 1.096 + 1.124 1.151 1.172 1.177 1.209 1.217 1.263 1.291 + 1.316 1.332 1.359 1.377 1.412 1.428 1.460 1.528 + 1.549 1.570 1.595 1.653 1.684 1.747 1.813 1.858 + 2.222 2.302 2.306 2.351 2.407 2.436 2.483 2.563 + 2.583 2.629 2.661 2.737 2.803 2.812 2.835 2.841 + 2.895 2.900 2.956 2.995 2.997 3.017 3.061 3.089 + 3.092 3.111 3.148 3.163 3.217 3.252 3.281 3.310 + 3.340 3.355 3.374 3.404 3.416 3.450 3.467 3.483 + 3.507 3.521 3.543 3.584 3.656 3.683 3.710 3.732 + 3.779 3.792 3.805 3.829 3.847 3.869 3.895 3.937 + 3.944 3.970 4.013 4.036 4.042 4.082 4.091 4.119 + 4.136 4.166 4.197 4.248 4.272 4.295 4.327 4.366 + 4.416 4.488 4.501 4.649 4.711 4.773 4.801 4.807 + 4.829 4.841 4.896 4.918 4.991 5.044 5.109 5.168 + 5.212 5.275 5.306 5.321 5.340 5.357 5.384 5.479 + 5.486 5.554 5.644 5.725 5.768 5.789 5.831 5.889 + 5.979 6.076 6.142 6.745 12.036 12.845 13.480 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337653 0.000000 + 2 C -0.090864 0.000000 + 3 N -0.412335 0.000000 + 4 H 0.106140 0.000000 + 5 H 0.121165 0.000000 + 6 H 0.097137 0.000000 + 7 H 0.099160 0.000000 + 8 H 0.085182 0.000000 + 9 H 0.166283 0.000000 + 10 H 0.165784 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2486 Y -0.0260 Z 1.3214 + Tot 1.3448 + Quadrupole Moments (Debye-Ang) + XX -20.4547 XY 0.0562 YY -19.7948 + XZ -2.3913 YZ -0.7268 ZZ -22.0936 + Octopole Moments (Debye-Ang^2) + XXX -8.5790 XXY 1.9876 XYY -2.5855 + YYY 0.0916 XXZ 5.4729 XYZ 0.7776 + YYZ 1.8186 XZZ 0.0291 YZZ 1.2834 + ZZZ 5.2564 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.7635 XXXY 0.7582 XXYY -39.0667 + XYYY 1.5995 YYYY -61.0524 XXXZ -5.5638 + XXYZ -1.9811 XYYZ 0.0693 YYYZ -4.7188 + XXZZ -38.7146 XYZZ -1.7728 YYZZ -16.8090 + XZZZ -1.2972 YZZZ -2.8978 ZZZZ -40.5904 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001004 -0.0017966 -0.0006101 -0.0000156 -0.0000368 0.0000259 + 2 -0.0000652 0.0014224 0.0020056 0.0000254 0.0000641 -0.0000087 + 3 -0.0000369 0.0028074 -0.0032490 -0.0000136 -0.0000395 -0.0000564 + 7 8 9 10 + 1 0.0015262 -0.0000020 0.0000064 0.0008023 + 2 -0.0014422 -0.0001049 -0.0000276 -0.0018689 + 3 -0.0016971 0.0000420 -0.0000415 0.0022846 + Max gradient component = 3.249E-03 + RMS gradient = 1.222E-03 + Gradient time: CPU 6.08 s wall 6.49 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2679514812 -0.2460723522 -0.1335003215 + 2 C -0.0278833053 0.5217158081 0.0682688622 + 3 N -1.1739107117 -0.3463234137 -0.2233898670 + 4 H 2.1331327639 0.4064029568 -0.0296326738 + 5 H 1.2863344622 -0.6882680538 -1.1292239173 + 6 H 1.3620888398 -1.0510257248 0.5970236821 + 7 H -0.0401927811 1.3561682586 -0.6347858676 + 8 H -0.0506313466 0.9386438340 1.0798478789 + 9 H -0.9683715163 -1.2863597338 0.0966133471 + 10 H -1.9845210331 -0.0564840464 0.3091366174 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151187832 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -90.000 -90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014765 0.039884 0.056031 0.075850 0.082810 0.083787 + 0.097918 0.134796 0.157993 0.160009 0.160034 0.162328 + 0.165828 0.231110 0.330670 0.341360 0.345465 0.347047 + 0.348000 0.349250 0.356886 0.454761 0.458817 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001603 + + Maximum Tolerance Cnvgd? + Gradient 0.000050 0.000300 YES + Displacement 0.000935 0.001200 YES + Energy change -0.000002 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519670 + N ( 3) 2.445572 1.466948 + H ( 4) 1.088601 2.166304 3.397157 + H ( 5) 1.089652 2.150632 2.643911 1.767618 + H ( 6) 1.091090 2.164514 2.756987 1.763889 1.765577 + H ( 7) 2.128310 1.091214 2.086394 2.447776 2.486737 3.046035 + H ( 8) 2.148122 1.094367 2.147400 2.506602 3.051937 2.487505 + H ( 9) 2.477154 2.038249 1.014060 3.535635 2.635164 2.395170 + H ( 10) 3.287925 2.054450 1.012265 4.157415 3.628571 3.503111 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.764768 + H ( 9) 2.894722 2.599930 + H ( 10) 2.582051 2.307424 1.609447 + + Final energy is -135.151187832088 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2679514812 -0.2460723522 -0.1335003215 + 2 C -0.0278833053 0.5217158081 0.0682688622 + 3 N -1.1739107117 -0.3463234137 -0.2233898670 + 4 H 2.1331327639 0.4064029568 -0.0296326738 + 5 H 1.2863344622 -0.6882680538 -1.1292239173 + 6 H 1.3620888398 -1.0510257248 0.5970236821 + 7 H -0.0401927811 1.3561682586 -0.6347858676 + 8 H -0.0506313466 0.9386438340 1.0798478789 + 9 H -0.9683715163 -1.2863597338 0.0966133471 + 10 H -1.9845210331 -0.0564840464 0.3091366174 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.091214 +H 1 1.094367 2 107.696777 +N 1 1.466948 2 108.396299 3 -122.740296 0 +H 4 1.012265 1 110.583926 2 90.000018 0 +H 4 1.014060 1 109.113974 2 -154.783602 0 +C 1 1.519670 2 108.085051 3 118.153363 0 +H 7 1.088601 1 111.236090 2 -55.619324 0 +H 7 1.089652 1 109.922157 2 64.552759 0 +H 7 1.091090 1 110.941315 2 -175.918254 0 +$end + +PES scan, value: -90.0000 energy: -135.1511878321 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519670 + N ( 3) 2.445572 1.466948 + H ( 4) 1.088601 2.166304 3.397157 + H ( 5) 1.089652 2.150632 2.643911 1.767618 + H ( 6) 1.091090 2.164514 2.756987 1.763889 1.765577 + H ( 7) 2.128310 1.091214 2.086394 2.447776 2.486737 3.046035 + H ( 8) 2.148122 1.094367 2.147400 2.506602 3.051937 2.487505 + H ( 9) 2.477154 2.038249 1.014060 3.535635 2.635164 2.395170 + H ( 10) 3.287925 2.054450 1.012265 4.157415 3.628571 3.503111 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.764768 + H ( 9) 2.894722 2.599930 + H ( 10) 2.582051 2.307424 1.609447 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0909678134 3.49E-02 + 2 -134.9343553885 1.34E-02 + 3 -135.0989522892 4.00E-03 + 4 -135.1202836414 2.92E-03 + 5 -135.1508858831 2.82E-04 + 6 -135.1511703881 6.41E-05 + 7 -135.1511871468 1.23E-05 + 8 -135.1511878040 2.35E-06 + 9 -135.1511878259 7.96E-07 + 10 -135.1511878285 2.31E-07 + 11 -135.1511878288 3.09E-08 + 12 -135.1511878286 4.95E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 24.69 s + SCF energy in the final basis set = -135.1511878286 + Total energy in the final basis set = -135.1511878286 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.524 -0.984 -0.825 -0.690 -0.554 -0.531 + -0.496 -0.434 -0.416 -0.411 -0.305 + -- Virtual -- + 0.068 0.101 0.110 0.134 0.147 0.156 0.174 0.224 + 0.246 0.292 0.310 0.352 0.367 0.384 0.442 0.457 + 0.468 0.490 0.495 0.506 0.526 0.535 0.557 0.578 + 0.597 0.610 0.649 0.668 0.711 0.823 0.826 0.867 + 0.898 0.949 0.982 1.009 1.013 1.071 1.088 1.096 + 1.124 1.151 1.172 1.177 1.209 1.217 1.263 1.291 + 1.316 1.332 1.359 1.377 1.412 1.428 1.460 1.528 + 1.549 1.570 1.595 1.653 1.684 1.747 1.813 1.858 + 2.222 2.302 2.306 2.351 2.407 2.436 2.483 2.563 + 2.583 2.629 2.661 2.737 2.803 2.812 2.835 2.841 + 2.895 2.900 2.956 2.995 2.997 3.017 3.061 3.089 + 3.092 3.111 3.148 3.163 3.217 3.252 3.281 3.310 + 3.340 3.355 3.374 3.404 3.416 3.450 3.467 3.483 + 3.507 3.521 3.543 3.584 3.656 3.683 3.710 3.732 + 3.779 3.792 3.805 3.829 3.847 3.869 3.895 3.937 + 3.944 3.970 4.013 4.036 4.042 4.082 4.091 4.119 + 4.136 4.166 4.197 4.248 4.272 4.295 4.327 4.366 + 4.416 4.488 4.501 4.649 4.711 4.773 4.801 4.807 + 4.829 4.841 4.896 4.918 4.991 5.044 5.109 5.168 + 5.212 5.275 5.306 5.321 5.340 5.357 5.384 5.479 + 5.486 5.554 5.644 5.725 5.768 5.789 5.831 5.889 + 5.979 6.076 6.142 6.745 12.036 12.845 13.480 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.524 -0.984 -0.825 -0.690 -0.554 -0.531 + -0.496 -0.434 -0.416 -0.411 -0.305 + -- Virtual -- + 0.068 0.101 0.110 0.134 0.147 0.156 0.174 0.224 + 0.246 0.292 0.310 0.352 0.367 0.384 0.442 0.457 + 0.468 0.490 0.495 0.506 0.526 0.535 0.557 0.578 + 0.597 0.610 0.649 0.668 0.711 0.823 0.826 0.867 + 0.898 0.949 0.982 1.009 1.013 1.071 1.088 1.096 + 1.124 1.151 1.172 1.177 1.209 1.217 1.263 1.291 + 1.316 1.332 1.359 1.377 1.412 1.428 1.460 1.528 + 1.549 1.570 1.595 1.653 1.684 1.747 1.813 1.858 + 2.222 2.302 2.306 2.351 2.407 2.436 2.483 2.563 + 2.583 2.629 2.661 2.737 2.803 2.812 2.835 2.841 + 2.895 2.900 2.956 2.995 2.997 3.017 3.061 3.089 + 3.092 3.111 3.148 3.163 3.217 3.252 3.281 3.310 + 3.340 3.355 3.374 3.404 3.416 3.450 3.467 3.483 + 3.507 3.521 3.543 3.584 3.656 3.683 3.710 3.732 + 3.779 3.792 3.805 3.829 3.847 3.869 3.895 3.937 + 3.944 3.970 4.013 4.036 4.042 4.082 4.091 4.119 + 4.136 4.166 4.197 4.248 4.272 4.295 4.327 4.366 + 4.416 4.488 4.501 4.649 4.711 4.773 4.801 4.807 + 4.829 4.841 4.896 4.918 4.991 5.044 5.109 5.168 + 5.212 5.275 5.306 5.321 5.340 5.357 5.384 5.479 + 5.486 5.554 5.644 5.725 5.768 5.789 5.831 5.889 + 5.979 6.076 6.142 6.745 12.036 12.845 13.480 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337653 0.000000 + 2 C -0.090864 0.000000 + 3 N -0.412335 0.000000 + 4 H 0.106140 0.000000 + 5 H 0.121165 0.000000 + 6 H 0.097137 0.000000 + 7 H 0.099160 0.000000 + 8 H 0.085182 0.000000 + 9 H 0.166283 0.000000 + 10 H 0.165784 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2486 Y -0.0260 Z 1.3214 + Tot 1.3448 + Quadrupole Moments (Debye-Ang) + XX -20.4547 XY 0.0562 YY -19.7948 + XZ -2.3913 YZ -0.7268 ZZ -22.0936 + Octopole Moments (Debye-Ang^2) + XXX -8.5790 XXY 1.9876 XYY -2.5855 + YYY 0.0916 XXZ 5.4729 XYZ 0.7776 + YYZ 1.8186 XZZ 0.0291 YZZ 1.2834 + ZZZ 5.2564 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.7635 XXXY 0.7582 XXYY -39.0667 + XYYY 1.5995 YYYY -61.0524 XXXZ -5.5638 + XXYZ -1.9811 XYYZ 0.0693 YYYZ -4.7188 + XXZZ -38.7146 XYZZ -1.7728 YYZZ -16.8090 + XZZZ -1.2972 YZZZ -2.8978 ZZZZ -40.5904 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001004 -0.0017966 -0.0006101 -0.0000156 -0.0000368 0.0000259 + 2 -0.0000652 0.0014224 0.0020056 0.0000254 0.0000641 -0.0000087 + 3 -0.0000369 0.0028074 -0.0032490 -0.0000136 -0.0000395 -0.0000564 + 7 8 9 10 + 1 0.0015262 -0.0000020 0.0000064 0.0008023 + 2 -0.0014422 -0.0001049 -0.0000276 -0.0018689 + 3 -0.0016971 0.0000420 -0.0000415 0.0022846 + Max gradient component = 3.249E-03 + RMS gradient = 1.222E-03 + Gradient time: CPU 6.05 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2679514812 -0.2460723522 -0.1335003215 + 2 C -0.0278833053 0.5217158081 0.0682688622 + 3 N -1.1739107117 -0.3463234137 -0.2233898670 + 4 H 2.1331327639 0.4064029568 -0.0296326738 + 5 H 1.2863344622 -0.6882680538 -1.1292239173 + 6 H 1.3620888398 -1.0510257248 0.5970236821 + 7 H -0.0401927811 1.3561682586 -0.6347858676 + 8 H -0.0506313466 0.9386438340 1.0798478789 + 9 H -0.9683715163 -1.2863597338 0.0966133471 + 10 H -1.9845210331 -0.0564840464 0.3091366174 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151187829 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -90.000 -80.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.057602 0.073719 0.080408 0.082867 + 0.083804 0.099476 0.133175 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219138 0.303984 0.343128 0.346727 + 0.346870 0.348529 0.349749 0.361080 0.452995 0.455954 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01475394 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01526738 + Step Taken. Stepsize is 0.171955 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171953 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.219879 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2898508635 -0.2509667097 -0.1370003668 + 2 C -0.0129261619 0.5052437305 0.0626498527 + 3 N -1.1750990512 -0.3502852072 -0.2010081092 + 4 H 2.1489891670 0.4098743331 -0.0358397808 + 5 H 1.3120951484 -0.6965868985 -1.1311285491 + 6 H 1.3917847035 -1.0524019618 0.5963471403 + 7 H -0.1002204059 1.3652761747 -0.6032913855 + 8 H -0.0462606222 0.9308597446 1.0703574774 + 9 H -0.9973125400 -1.2984454214 0.1114969275 + 10 H -2.0069042481 -0.0141702515 0.2677745341 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0360185502 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519520 + N ( 3) 2.467780 1.467001 + H ( 4) 1.088606 2.166258 3.413896 + H ( 5) 1.089662 2.150624 2.677907 1.767571 + H ( 6) 1.091095 2.164326 2.778063 1.763879 1.765539 + H ( 7) 2.182193 1.091217 2.064061 2.508732 2.554315 3.083890 + H ( 8) 2.153978 1.094411 2.128845 2.512811 3.056183 2.495193 + H ( 9) 2.527861 2.055407 1.014039 3.583194 2.690672 2.450184 + H ( 10) 3.329941 2.070704 1.012240 4.188490 3.665840 3.568889 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.729951 + H ( 9) 2.900191 2.606476 + H ( 10) 2.509397 2.319773 1.641055 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000037 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.79E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0829380528 3.48E-02 + 2 -134.9346178596 1.34E-02 + 3 -135.0989449751 3.99E-03 + 4 -135.1200734964 2.92E-03 + 5 -135.1505756902 2.77E-04 + 6 -135.1508499101 6.35E-05 + 7 -135.1508663722 1.22E-05 + 8 -135.1508670112 2.41E-06 + 9 -135.1508670337 8.39E-07 + 10 -135.1508670366 2.18E-07 + 11 -135.1508670369 2.98E-08 + 12 -135.1508670367 4.84E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.22 s wall 25.12 s + SCF energy in the final basis set = -135.1508670367 + Total energy in the final basis set = -135.1508670367 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.980 -0.824 -0.691 -0.556 -0.528 + -0.495 -0.434 -0.417 -0.415 -0.297 + -- Virtual -- + 0.068 0.102 0.110 0.135 0.147 0.156 0.173 0.224 + 0.247 0.293 0.308 0.350 0.369 0.383 0.446 0.456 + 0.473 0.494 0.496 0.507 0.525 0.533 0.557 0.581 + 0.594 0.613 0.651 0.675 0.710 0.812 0.825 0.860 + 0.901 0.949 0.981 1.009 1.020 1.074 1.085 1.090 + 1.119 1.141 1.171 1.180 1.204 1.220 1.265 1.294 + 1.324 1.343 1.362 1.372 1.414 1.434 1.450 1.527 + 1.554 1.571 1.602 1.650 1.689 1.746 1.824 1.858 + 2.217 2.289 2.312 2.342 2.408 2.429 2.492 2.552 + 2.571 2.634 2.672 2.732 2.801 2.810 2.832 2.841 + 2.890 2.906 2.961 2.989 2.999 3.027 3.063 3.077 + 3.087 3.112 3.150 3.162 3.218 3.263 3.272 3.313 + 3.342 3.360 3.374 3.392 3.416 3.448 3.468 3.485 + 3.503 3.516 3.552 3.587 3.642 3.682 3.722 3.738 + 3.773 3.779 3.806 3.824 3.846 3.864 3.884 3.940 + 3.946 3.986 4.022 4.041 4.046 4.083 4.106 4.119 + 4.133 4.164 4.189 4.248 4.270 4.285 4.319 4.383 + 4.408 4.461 4.491 4.652 4.689 4.768 4.791 4.810 + 4.820 4.851 4.902 4.952 5.001 5.044 5.098 5.158 + 5.213 5.274 5.287 5.311 5.325 5.347 5.386 5.461 + 5.481 5.523 5.678 5.731 5.769 5.784 5.840 5.903 + 5.977 6.088 6.137 6.717 12.062 12.828 13.464 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.980 -0.824 -0.691 -0.556 -0.528 + -0.495 -0.434 -0.417 -0.415 -0.297 + -- Virtual -- + 0.068 0.102 0.110 0.135 0.147 0.156 0.173 0.224 + 0.247 0.293 0.308 0.350 0.369 0.383 0.446 0.456 + 0.473 0.494 0.496 0.507 0.525 0.533 0.557 0.581 + 0.594 0.613 0.651 0.675 0.710 0.812 0.825 0.860 + 0.901 0.949 0.981 1.009 1.020 1.074 1.085 1.090 + 1.119 1.141 1.171 1.180 1.204 1.220 1.265 1.294 + 1.324 1.343 1.362 1.372 1.414 1.434 1.450 1.527 + 1.554 1.571 1.602 1.650 1.689 1.746 1.824 1.858 + 2.217 2.289 2.312 2.342 2.408 2.429 2.492 2.552 + 2.571 2.634 2.672 2.732 2.801 2.810 2.832 2.841 + 2.890 2.906 2.961 2.989 2.999 3.027 3.063 3.077 + 3.087 3.112 3.150 3.162 3.218 3.263 3.272 3.313 + 3.342 3.360 3.374 3.392 3.416 3.448 3.468 3.485 + 3.503 3.516 3.552 3.587 3.642 3.682 3.722 3.738 + 3.773 3.779 3.806 3.824 3.846 3.864 3.884 3.940 + 3.946 3.986 4.022 4.041 4.046 4.083 4.106 4.119 + 4.133 4.164 4.189 4.248 4.270 4.285 4.319 4.383 + 4.408 4.461 4.491 4.652 4.689 4.768 4.791 4.810 + 4.820 4.851 4.902 4.952 5.001 5.044 5.098 5.158 + 5.213 5.274 5.287 5.311 5.325 5.347 5.386 5.461 + 5.481 5.523 5.678 5.731 5.769 5.784 5.840 5.903 + 5.977 6.088 6.137 6.717 12.062 12.828 13.464 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336224 0.000000 + 2 C -0.089828 0.000000 + 3 N -0.430028 0.000000 + 4 H 0.106965 0.000000 + 5 H 0.119810 0.000000 + 6 H 0.100256 0.000000 + 7 H 0.102763 0.000000 + 8 H 0.082552 0.000000 + 9 H 0.170658 0.000000 + 10 H 0.173076 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1941 Y 0.0006 Z 1.2338 + Tot 1.2490 + Quadrupole Moments (Debye-Ang) + XX -20.1155 XY -0.1299 YY -19.6739 + XZ -2.1821 YZ -0.7315 ZZ -22.2461 + Octopole Moments (Debye-Ang^2) + XXX -9.5406 XXY 2.2718 XYY -2.9190 + YYY 0.4039 XXZ 5.0888 XYZ 0.7655 + YYZ 1.7960 XZZ -0.0841 YZZ 1.2870 + ZZZ 4.9087 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.9263 XXXY 0.6338 XXYY -39.2957 + XYYY 1.8138 YYYY -60.2735 XXXZ -4.4985 + XXYZ -1.9358 XYYZ 0.2753 YYYZ -4.6927 + XXZZ -39.2663 XYZZ -1.7979 YYZZ -16.8095 + XZZZ -0.6962 YZZZ -2.8178 ZZZZ -40.2651 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0031166 0.0092805 -0.0040640 0.0003596 -0.0003204 0.0006998 + 2 -0.0019819 -0.0038607 0.0048175 -0.0000794 0.0002337 -0.0005449 + 3 0.0033144 -0.0051668 0.0033121 -0.0001006 -0.0000234 -0.0000921 + 7 8 9 10 + 1 -0.0057964 -0.0031333 0.0017785 -0.0019210 + 2 0.0011790 0.0017001 -0.0023119 0.0008484 + 3 0.0030143 -0.0024750 -0.0021769 0.0003940 + Max gradient component = 9.280E-03 + RMS gradient = 3.081E-03 + Gradient time: CPU 6.09 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2898508635 -0.2509667097 -0.1370003668 + 2 C -0.0129261619 0.5052437305 0.0626498527 + 3 N -1.1750990512 -0.3502852072 -0.2010081092 + 4 H 2.1489891670 0.4098743331 -0.0358397808 + 5 H 1.3120951484 -0.6965868985 -1.1311285491 + 6 H 1.3917847035 -1.0524019618 0.5963471403 + 7 H -0.1002204059 1.3652761747 -0.6032913855 + 8 H -0.0462606222 0.9308597446 1.0703574774 + 9 H -0.9973125400 -1.2984454214 0.1114969275 + 10 H -2.0069042481 -0.0141702515 0.2677745341 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150867037 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -80.148 -80.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.960521 0.044999 0.063215 0.073788 0.082261 0.083044 + 0.083814 0.116463 0.135801 0.159999 0.161499 0.229350 + 0.311472 0.344300 0.346782 0.347086 0.348537 0.349789 + 0.361832 0.453812 0.458521 1.046044 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003799 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00083657 + Step Taken. Stepsize is 0.081231 + + Maximum Tolerance Cnvgd? + Gradient 0.006707 0.000300 NO + Displacement 0.042056 0.001200 NO + Energy change 0.000321 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.092350 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2799146654 -0.2475514957 -0.1400535693 + 2 C -0.0159472698 0.5085281486 0.0677236161 + 3 N -1.1658766337 -0.3599240052 -0.2011926492 + 4 H 2.1401637838 0.4111826475 -0.0372264759 + 5 H 1.3005060705 -0.6905187555 -1.1355302538 + 6 H 1.3778781360 -1.0505378353 0.5914897095 + 7 H -0.0786834023 1.3672005614 -0.6034463809 + 8 H -0.0387152108 0.9304122099 1.0790864973 + 9 H -0.9896380558 -1.2996536766 0.1321846004 + 10 H -2.0056052303 -0.0207402663 0.2473226463 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2193420844 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.514624 + N ( 3) 2.449135 1.465900 + H ( 4) 1.088362 2.160858 3.398734 + H ( 5) 1.089779 2.149089 2.658068 1.767779 + H ( 6) 1.090660 2.155868 2.752450 1.764367 1.765842 + H ( 7) 2.160543 1.091661 2.080086 2.481503 2.533670 3.065111 + H ( 8) 2.147716 1.096065 2.138826 2.502652 3.053761 2.483677 + H ( 9) 2.516327 2.054690 1.012567 3.570899 2.687547 2.424490 + H ( 10) 3.316044 2.066669 1.010621 4.177909 3.645718 3.553434 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738763 + H ( 9) 2.912577 2.602705 + H ( 10) 2.522541 2.337772 1.637396 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000037 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.72E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0929004715 3.49E-02 + 2 -134.9356650174 1.34E-02 + 3 -135.0993882171 3.99E-03 + 4 -135.1205508026 2.92E-03 + 5 -135.1511743918 2.74E-04 + 6 -135.1514423704 6.38E-05 + 7 -135.1514589914 1.23E-05 + 8 -135.1514596380 2.32E-06 + 9 -135.1514596593 8.02E-07 + 10 -135.1514596619 2.21E-07 + 11 -135.1514596622 3.01E-08 + 12 -135.1514596620 4.84E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 26.48 s + SCF energy in the final basis set = -135.1514596620 + Total energy in the final basis set = -135.1514596620 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.981 -0.825 -0.690 -0.557 -0.530 + -0.496 -0.433 -0.416 -0.415 -0.299 + -- Virtual -- + 0.069 0.102 0.109 0.134 0.147 0.157 0.174 0.224 + 0.247 0.292 0.309 0.351 0.370 0.383 0.446 0.455 + 0.471 0.493 0.498 0.507 0.525 0.534 0.558 0.581 + 0.594 0.613 0.651 0.677 0.711 0.817 0.828 0.861 + 0.898 0.950 0.980 1.007 1.017 1.076 1.084 1.093 + 1.121 1.148 1.173 1.182 1.205 1.218 1.261 1.287 + 1.324 1.340 1.367 1.372 1.413 1.433 1.456 1.528 + 1.551 1.569 1.602 1.652 1.689 1.746 1.823 1.860 + 2.221 2.295 2.318 2.345 2.410 2.434 2.491 2.553 + 2.574 2.634 2.670 2.737 2.803 2.811 2.834 2.844 + 2.890 2.905 2.959 2.993 3.000 3.024 3.062 3.080 + 3.087 3.111 3.150 3.160 3.219 3.264 3.275 3.313 + 3.342 3.361 3.378 3.391 3.416 3.452 3.469 3.489 + 3.502 3.515 3.552 3.594 3.650 3.681 3.724 3.744 + 3.776 3.785 3.810 3.826 3.850 3.868 3.888 3.938 + 3.946 3.979 4.019 4.038 4.047 4.083 4.109 4.124 + 4.133 4.169 4.190 4.252 4.272 4.287 4.326 4.383 + 4.413 4.463 4.496 4.646 4.689 4.773 4.797 4.813 + 4.821 4.850 4.903 4.938 5.001 5.042 5.097 5.157 + 5.218 5.277 5.301 5.318 5.333 5.355 5.394 5.471 + 5.486 5.530 5.680 5.734 5.768 5.788 5.842 5.901 + 5.982 6.092 6.136 6.722 12.092 12.866 13.499 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.981 -0.825 -0.690 -0.557 -0.530 + -0.496 -0.433 -0.416 -0.415 -0.299 + -- Virtual -- + 0.069 0.102 0.109 0.134 0.147 0.157 0.174 0.224 + 0.247 0.292 0.309 0.351 0.370 0.383 0.446 0.455 + 0.471 0.493 0.498 0.507 0.525 0.534 0.558 0.581 + 0.594 0.613 0.651 0.677 0.711 0.817 0.828 0.861 + 0.898 0.950 0.980 1.007 1.017 1.076 1.084 1.093 + 1.121 1.148 1.173 1.182 1.205 1.218 1.261 1.287 + 1.324 1.340 1.367 1.372 1.413 1.433 1.456 1.528 + 1.551 1.569 1.602 1.652 1.689 1.746 1.823 1.860 + 2.221 2.295 2.318 2.345 2.410 2.434 2.491 2.553 + 2.574 2.634 2.670 2.737 2.803 2.811 2.834 2.844 + 2.890 2.905 2.959 2.993 3.000 3.024 3.062 3.080 + 3.087 3.111 3.150 3.160 3.219 3.264 3.275 3.313 + 3.342 3.361 3.378 3.391 3.416 3.452 3.469 3.489 + 3.502 3.515 3.552 3.594 3.650 3.681 3.724 3.744 + 3.776 3.785 3.810 3.826 3.850 3.868 3.888 3.938 + 3.946 3.979 4.019 4.038 4.047 4.083 4.109 4.124 + 4.133 4.169 4.190 4.252 4.272 4.287 4.326 4.383 + 4.413 4.463 4.496 4.646 4.689 4.773 4.797 4.813 + 4.821 4.850 4.903 4.938 5.001 5.042 5.097 5.157 + 5.218 5.277 5.301 5.318 5.333 5.355 5.394 5.471 + 5.486 5.530 5.680 5.734 5.768 5.788 5.842 5.901 + 5.982 6.092 6.136 6.722 12.092 12.866 13.499 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335849 0.000000 + 2 C -0.088185 0.000000 + 3 N -0.427471 0.000000 + 4 H 0.105765 0.000000 + 5 H 0.120030 0.000000 + 6 H 0.098953 0.000000 + 7 H 0.101220 0.000000 + 8 H 0.082567 0.000000 + 9 H 0.170741 0.000000 + 10 H 0.172230 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1600 Y 0.0235 Z 1.2306 + Tot 1.2412 + Quadrupole Moments (Debye-Ang) + XX -20.1053 XY -0.0925 YY -19.6974 + XZ -2.1425 YZ -0.7989 ZZ -22.2326 + Octopole Moments (Debye-Ang^2) + XXX -9.8003 XXY 2.2909 XYY -2.8517 + YYY 0.4585 XXZ 4.9014 XYZ 0.8274 + YYZ 1.8432 XZZ -0.0598 YZZ 1.3329 + ZZZ 4.8786 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.7950 XXXY 0.3018 XXYY -39.0725 + XYYY 1.5433 YYYY -60.5712 XXXZ -4.0975 + XXYZ -1.9988 XYYZ 0.1903 YYYZ -4.8704 + XXZZ -38.9511 XYZZ -1.8802 YYZZ -16.8766 + XZZZ -0.5935 YZZZ -2.8974 ZZZZ -40.3615 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000802 0.0068722 -0.0033292 -0.0001503 -0.0000489 -0.0000978 + 2 -0.0006683 -0.0026574 0.0010547 0.0001083 0.0000896 0.0000141 + 3 0.0023232 -0.0038349 0.0036415 -0.0001752 -0.0001530 -0.0001016 + 7 8 9 10 + 1 -0.0021905 -0.0017147 0.0009325 -0.0001931 + 2 0.0013543 0.0016937 -0.0014200 0.0004311 + 3 0.0019505 -0.0012012 -0.0024085 -0.0000408 + Max gradient component = 6.872E-03 + RMS gradient = 2.058E-03 + Gradient time: CPU 5.98 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2799146654 -0.2475514957 -0.1400535693 + 2 C -0.0159472698 0.5085281486 0.0677236161 + 3 N -1.1658766337 -0.3599240052 -0.2011926492 + 4 H 2.1401637838 0.4111826475 -0.0372264759 + 5 H 1.3005060705 -0.6905187555 -1.1355302538 + 6 H 1.3778781360 -1.0505378353 0.5914897095 + 7 H -0.0786834023 1.3672005614 -0.6034463809 + 8 H -0.0387152108 0.9304122099 1.0790864973 + 9 H -0.9896380558 -1.2996536766 0.1321846004 + 10 H -2.0056052303 -0.0207402663 0.2473226463 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151459662 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -80.000 -80.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.949662 0.033620 0.045014 0.073456 0.079037 0.082908 + 0.083794 0.103937 0.133840 0.159831 0.160000 0.167219 + 0.231530 0.333758 0.344159 0.346776 0.348058 0.348919 + 0.350409 0.372567 0.452964 0.463377 1.063163 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000003 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00069984 + Step Taken. Stepsize is 0.139463 + + Maximum Tolerance Cnvgd? + Gradient 0.002854 0.000300 NO + Displacement 0.066526 0.001200 NO + Energy change -0.000593 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.135477 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2730876381 -0.2434129291 -0.1442047534 + 2 C -0.0240679265 0.5093306477 0.0774492752 + 3 N -1.1572696113 -0.3680108686 -0.2060964771 + 4 H 2.1350437997 0.4129188003 -0.0384421792 + 5 H 1.2897065191 -0.6781964107 -1.1431132702 + 6 H 1.3760316823 -1.0533068192 0.5793749544 + 7 H -0.0580831902 1.3599326601 -0.6058752630 + 8 H -0.0355613635 0.9210471992 1.0945534975 + 9 H -0.9845142257 -1.2880982194 0.1756716871 + 10 H -2.0103764688 -0.0238065275 0.2110402692 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3690675372 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516036 + N ( 3) 2.434336 1.460915 + H ( 4) 1.088543 2.164368 3.387814 + H ( 5) 1.089555 2.150813 2.638543 1.767887 + H ( 6) 1.090914 2.157323 2.739382 1.762843 1.764972 + H ( 7) 2.134449 1.091610 2.086582 2.455325 2.501826 3.047167 + H ( 8) 2.145472 1.097335 2.147461 2.500680 3.053042 2.481144 + H ( 9) 2.508078 2.040308 1.011015 3.559627 2.698750 2.406300 + H ( 10) 3.309919 2.060947 1.010085 4.175821 3.626638 3.558553 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756299 + H ( 9) 2.912243 2.573942 + H ( 10) 2.528544 2.360771 1.628520 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.74E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1011905935 3.50E-02 + 2 -134.9359955516 1.34E-02 + 3 -135.0995827887 4.00E-03 + 4 -135.1208806870 2.93E-03 + 5 -135.1515992964 2.72E-04 + 6 -135.1518625971 6.41E-05 + 7 -135.1518792934 1.25E-05 + 8 -135.1518799595 2.22E-06 + 9 -135.1518799794 7.60E-07 + 10 -135.1518799818 2.25E-07 + 11 -135.1518799820 3.09E-08 + 12 -135.1518799819 4.92E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 26.45 s + SCF energy in the final basis set = -135.1518799819 + Total energy in the final basis set = -135.1518799819 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.984 -0.825 -0.689 -0.558 -0.532 + -0.496 -0.432 -0.417 -0.411 -0.302 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.147 0.158 0.175 0.224 + 0.246 0.293 0.310 0.352 0.370 0.384 0.445 0.456 + 0.469 0.494 0.498 0.507 0.526 0.535 0.557 0.581 + 0.594 0.614 0.650 0.678 0.716 0.820 0.832 0.860 + 0.894 0.949 0.979 1.004 1.014 1.077 1.084 1.097 + 1.122 1.156 1.174 1.184 1.212 1.215 1.258 1.281 + 1.323 1.337 1.370 1.374 1.410 1.431 1.463 1.530 + 1.550 1.567 1.602 1.658 1.687 1.745 1.819 1.862 + 2.227 2.302 2.320 2.351 2.409 2.437 2.486 2.557 + 2.574 2.633 2.668 2.743 2.807 2.812 2.835 2.846 + 2.893 2.903 2.958 2.993 2.994 3.020 3.058 3.083 + 3.089 3.111 3.147 3.160 3.218 3.262 3.281 3.314 + 3.344 3.361 3.382 3.391 3.417 3.457 3.471 3.491 + 3.501 3.512 3.550 3.600 3.659 3.682 3.726 3.749 + 3.777 3.793 3.807 3.822 3.852 3.865 3.895 3.933 + 3.947 3.970 4.012 4.035 4.049 4.085 4.112 4.127 + 4.134 4.171 4.191 4.252 4.275 4.294 4.330 4.378 + 4.419 4.470 4.503 4.644 4.695 4.778 4.801 4.813 + 4.827 4.846 4.903 4.922 5.003 5.044 5.090 5.159 + 5.217 5.276 5.306 5.334 5.342 5.358 5.394 5.479 + 5.489 5.541 5.676 5.741 5.772 5.792 5.840 5.899 + 5.987 6.091 6.141 6.732 12.136 12.921 13.490 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.984 -0.825 -0.689 -0.558 -0.532 + -0.496 -0.432 -0.417 -0.411 -0.302 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.147 0.158 0.175 0.224 + 0.246 0.293 0.310 0.352 0.370 0.384 0.445 0.456 + 0.469 0.494 0.498 0.507 0.526 0.535 0.557 0.581 + 0.594 0.614 0.650 0.678 0.716 0.820 0.832 0.860 + 0.894 0.949 0.979 1.004 1.014 1.077 1.084 1.097 + 1.122 1.156 1.174 1.184 1.212 1.215 1.258 1.281 + 1.323 1.337 1.370 1.374 1.410 1.431 1.463 1.530 + 1.550 1.567 1.602 1.658 1.687 1.745 1.819 1.862 + 2.227 2.302 2.320 2.351 2.409 2.437 2.486 2.557 + 2.574 2.633 2.668 2.743 2.807 2.812 2.835 2.846 + 2.893 2.903 2.958 2.993 2.994 3.020 3.058 3.083 + 3.089 3.111 3.147 3.160 3.218 3.262 3.281 3.314 + 3.344 3.361 3.382 3.391 3.417 3.457 3.471 3.491 + 3.501 3.512 3.550 3.600 3.659 3.682 3.726 3.749 + 3.777 3.793 3.807 3.822 3.852 3.865 3.895 3.933 + 3.947 3.970 4.012 4.035 4.049 4.085 4.112 4.127 + 4.134 4.171 4.191 4.252 4.275 4.294 4.330 4.378 + 4.419 4.470 4.503 4.644 4.695 4.778 4.801 4.813 + 4.827 4.846 4.903 4.922 5.003 5.044 5.090 5.159 + 5.217 5.276 5.306 5.334 5.342 5.358 5.394 5.479 + 5.489 5.541 5.676 5.741 5.772 5.792 5.840 5.899 + 5.987 6.091 6.141 6.732 12.136 12.921 13.490 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335828 0.000000 + 2 C -0.089368 0.000000 + 3 N -0.420458 0.000000 + 4 H 0.104811 0.000000 + 5 H 0.120700 0.000000 + 6 H 0.097251 0.000000 + 7 H 0.100457 0.000000 + 8 H 0.082840 0.000000 + 9 H 0.168909 0.000000 + 10 H 0.170687 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1060 Y 0.0617 Z 1.2431 + Tot 1.2491 + Quadrupole Moments (Debye-Ang) + XX -20.0356 XY -0.0859 YY -19.8185 + XZ -2.0934 YZ -0.9325 ZZ -22.1999 + Octopole Moments (Debye-Ang^2) + XXX -10.1388 XXY 2.3231 XYY -2.7141 + YYY 0.5823 XXZ 4.6632 XYZ 0.9440 + YYZ 1.9583 XZZ -0.0440 YZZ 1.3954 + ZZZ 4.8828 + Hexadecapole Moments (Debye-Ang^3) + XXXX -162.9334 XXXY 0.0272 XXYY -38.9497 + XYYY 1.2773 YYYY -60.8297 XXXZ -3.5266 + XXYZ -2.1346 XYYZ 0.0412 YYYZ -5.1701 + XXZZ -38.7995 XYZZ -1.9022 YYZZ -16.8917 + XZZZ -0.5484 YZZZ -3.0198 ZZZZ -40.5910 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0013744 -0.0004220 -0.0009171 0.0000233 0.0002308 -0.0002780 + 2 0.0005429 -0.0017598 0.0000795 -0.0000722 -0.0000479 0.0002236 + 3 0.0004939 -0.0007274 0.0026748 -0.0002044 -0.0000705 -0.0000465 + 7 8 9 10 + 1 0.0014156 -0.0001643 0.0006441 0.0008420 + 2 0.0000317 0.0008222 0.0007096 -0.0005297 + 3 -0.0003140 0.0003474 -0.0021031 -0.0000502 + Max gradient component = 2.675E-03 + RMS gradient = 8.894E-04 + Gradient time: CPU 6.03 s wall 6.62 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2730876381 -0.2434129291 -0.1442047534 + 2 C -0.0240679265 0.5093306477 0.0774492752 + 3 N -1.1572696113 -0.3680108686 -0.2060964771 + 4 H 2.1350437997 0.4129188003 -0.0384421792 + 5 H 1.2897065191 -0.6781964107 -1.1431132702 + 6 H 1.3760316823 -1.0533068192 0.5793749544 + 7 H -0.0580831902 1.3599326601 -0.6058752630 + 8 H -0.0355613635 0.9210471992 1.0945534975 + 9 H -0.9845142257 -1.2880982194 0.1756716871 + 10 H -2.0103764688 -0.0238065275 0.2110402692 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151879982 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -80.000 -80.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.936359 0.022654 0.045033 0.073974 0.080800 0.082915 + 0.083798 0.111443 0.135977 0.159998 0.160000 0.161796 + 0.167153 0.233565 0.335454 0.345763 0.346786 0.348449 + 0.349591 0.357862 0.371768 0.455341 0.471572 1.087344 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000079 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00012652 + Step Taken. Stepsize is 0.065368 + + Maximum Tolerance Cnvgd? + Gradient 0.001607 0.000300 NO + Displacement 0.033256 0.001200 NO + Energy change -0.000420 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.056685 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2743435141 -0.2424857917 -0.1454774133 + 2 C -0.0260802512 0.5086533982 0.0800996594 + 3 N -1.1557146310 -0.3711795183 -0.2116192654 + 4 H 2.1349593563 0.4151409358 -0.0366063743 + 5 H 1.2890695780 -0.6721707079 -1.1464666278 + 6 H 1.3811475669 -1.0564419916 0.5735480739 + 7 H -0.0562884587 1.3559468231 -0.6070705702 + 8 H -0.0361858210 0.9148861831 1.0986972329 + 9 H -0.9905996933 -1.2829423664 0.1962359641 + 10 H -2.0106543070 -0.0210094316 0.1990170612 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3351615140 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518617 + N ( 3) 2.434362 1.461260 + H ( 4) 1.088570 2.166208 3.387841 + H ( 5) 1.089415 2.151379 2.634674 1.769058 + H ( 6) 1.091297 2.161783 2.742579 1.762407 1.764821 + H ( 7) 2.130408 1.091339 2.085206 2.451961 2.492829 3.046260 + H ( 8) 2.145919 1.096662 2.150404 2.500506 3.052182 2.484100 + H ( 9) 2.515807 2.038038 1.012383 3.564663 2.715287 2.412230 + H ( 10) 3.310429 2.057479 1.011021 4.175148 3.622501 3.566050 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.761983 + H ( 9) 2.912383 2.560428 + H ( 10) 2.522961 2.363017 1.622650 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.81E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0977647202 3.50E-02 + 2 -134.9354698709 1.34E-02 + 3 -135.0994880569 4.01E-03 + 4 -135.1208742067 2.93E-03 + 5 -135.1516807257 2.75E-04 + 6 -135.1519504146 6.43E-05 + 7 -135.1519672459 1.26E-05 + 8 -135.1519679253 2.21E-06 + 9 -135.1519679450 7.61E-07 + 10 -135.1519679475 2.28E-07 + 11 -135.1519679477 3.13E-08 + 12 -135.1519679475 5.05E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.51 s wall 26.07 s + SCF energy in the final basis set = -135.1519679475 + Total energy in the final basis set = -135.1519679475 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.984 -0.825 -0.689 -0.557 -0.533 + -0.495 -0.432 -0.417 -0.410 -0.303 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.147 0.159 0.175 0.223 + 0.245 0.294 0.310 0.351 0.369 0.384 0.444 0.456 + 0.469 0.495 0.497 0.507 0.526 0.535 0.556 0.581 + 0.593 0.614 0.648 0.678 0.717 0.819 0.833 0.860 + 0.893 0.948 0.978 1.004 1.012 1.077 1.085 1.098 + 1.121 1.158 1.174 1.185 1.212 1.217 1.257 1.279 + 1.323 1.337 1.370 1.375 1.408 1.430 1.464 1.529 + 1.549 1.568 1.602 1.660 1.684 1.743 1.817 1.862 + 2.227 2.303 2.320 2.352 2.407 2.437 2.484 2.557 + 2.572 2.633 2.668 2.744 2.807 2.813 2.836 2.846 + 2.894 2.902 2.958 2.988 2.993 3.018 3.058 3.083 + 3.089 3.112 3.146 3.160 3.216 3.260 3.283 3.314 + 3.345 3.361 3.382 3.392 3.417 3.457 3.470 3.488 + 3.501 3.509 3.546 3.600 3.659 3.682 3.725 3.748 + 3.777 3.794 3.805 3.820 3.850 3.861 3.896 3.931 + 3.947 3.968 4.010 4.032 4.049 4.085 4.108 4.122 + 4.137 4.169 4.191 4.251 4.276 4.298 4.329 4.373 + 4.421 4.474 4.505 4.645 4.698 4.778 4.802 4.812 + 4.828 4.843 4.905 4.918 5.003 5.044 5.086 5.157 + 5.214 5.274 5.305 5.335 5.344 5.358 5.391 5.481 + 5.488 5.545 5.664 5.740 5.773 5.792 5.837 5.893 + 5.985 6.085 6.137 6.736 12.139 12.904 13.473 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.984 -0.825 -0.689 -0.557 -0.533 + -0.495 -0.432 -0.417 -0.410 -0.303 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.147 0.159 0.175 0.223 + 0.245 0.294 0.310 0.351 0.369 0.384 0.444 0.456 + 0.469 0.495 0.497 0.507 0.526 0.535 0.556 0.581 + 0.593 0.614 0.648 0.678 0.717 0.819 0.833 0.860 + 0.893 0.948 0.978 1.004 1.012 1.077 1.085 1.098 + 1.121 1.158 1.174 1.185 1.212 1.217 1.257 1.279 + 1.323 1.337 1.370 1.375 1.408 1.430 1.464 1.529 + 1.549 1.568 1.602 1.660 1.684 1.743 1.817 1.862 + 2.227 2.303 2.320 2.352 2.407 2.437 2.484 2.557 + 2.572 2.633 2.668 2.744 2.807 2.813 2.836 2.846 + 2.894 2.902 2.958 2.988 2.993 3.018 3.058 3.083 + 3.089 3.112 3.146 3.160 3.216 3.260 3.283 3.314 + 3.345 3.361 3.382 3.392 3.417 3.457 3.470 3.488 + 3.501 3.509 3.546 3.600 3.659 3.682 3.725 3.748 + 3.777 3.794 3.805 3.820 3.850 3.861 3.896 3.931 + 3.947 3.968 4.010 4.032 4.049 4.085 4.108 4.122 + 4.137 4.169 4.191 4.251 4.276 4.298 4.329 4.373 + 4.421 4.474 4.505 4.645 4.698 4.778 4.802 4.812 + 4.828 4.843 4.905 4.918 5.003 5.044 5.086 5.157 + 5.214 5.274 5.305 5.335 5.344 5.358 5.391 5.481 + 5.488 5.545 5.664 5.740 5.773 5.792 5.837 5.893 + 5.985 6.085 6.137 6.736 12.139 12.904 13.473 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335433 0.000000 + 2 C -0.091908 0.000000 + 3 N -0.416976 0.000000 + 4 H 0.104518 0.000000 + 5 H 0.120966 0.000000 + 6 H 0.097009 0.000000 + 7 H 0.101231 0.000000 + 8 H 0.083744 0.000000 + 9 H 0.167543 0.000000 + 10 H 0.169307 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0918 Y 0.0854 Z 1.2642 + Tot 1.2704 + Quadrupole Moments (Debye-Ang) + XX -20.0326 XY -0.0981 YY -19.8688 + XZ -2.0920 YZ -0.9944 ZZ -22.1841 + Octopole Moments (Debye-Ang^2) + XXX -10.2105 XXY 2.3459 XYY -2.6753 + YYY 0.6861 XXZ 4.6505 XYZ 1.0056 + YYZ 2.0393 XZZ -0.0521 YZZ 1.4315 + ZZZ 4.9659 + Hexadecapole Moments (Debye-Ang^3) + XXXX -163.1781 XXXY -0.0695 XXYY -38.9743 + XYYY 1.1735 YYYY -60.8921 XXXZ -3.4044 + XXYZ -2.2078 XYYZ -0.0375 YYYZ -5.3001 + XXZZ -38.8661 XYZZ -1.9095 YYZZ -16.8871 + XZZZ -0.6237 YZZZ -3.0683 ZZZZ -40.7093 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0006558 -0.0026556 -0.0000174 0.0000293 0.0000883 -0.0000335 + 2 0.0003619 -0.0000866 0.0006871 -0.0000953 -0.0000740 0.0000070 + 3 0.0000050 0.0009006 0.0004545 -0.0000972 -0.0000262 0.0000215 + 7 8 9 10 + 1 0.0018705 0.0003156 0.0002870 0.0007717 + 2 -0.0005880 0.0002703 0.0003092 -0.0007916 + 3 -0.0010549 0.0003489 -0.0011815 0.0006293 + Max gradient component = 2.656E-03 + RMS gradient = 7.657E-04 + Gradient time: CPU 6.12 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2743435141 -0.2424857917 -0.1454774133 + 2 C -0.0260802512 0.5086533982 0.0800996594 + 3 N -1.1557146310 -0.3711795183 -0.2116192654 + 4 H 2.1349593563 0.4151409358 -0.0366063743 + 5 H 1.2890695780 -0.6721707079 -1.1464666278 + 6 H 1.3811475669 -1.0564419916 0.5735480739 + 7 H -0.0562884587 1.3559468231 -0.6070705702 + 8 H -0.0361858210 0.9148861831 1.0986972329 + 9 H -0.9905996933 -1.2829423664 0.1962359641 + 10 H -2.0106543070 -0.0210094316 0.1990170612 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151967948 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -80.000 -80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016187 0.045081 0.073892 0.080574 0.082934 0.083801 + 0.106823 0.133890 0.159641 0.159999 0.160000 0.162175 + 0.167190 0.233162 0.329230 0.342872 0.346755 0.347495 + 0.348550 0.349944 0.376130 0.451845 0.458217 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00006772 + Step Taken. Stepsize is 0.051508 + + Maximum Tolerance Cnvgd? + Gradient 0.001290 0.000300 NO + Displacement 0.026832 0.001200 NO + Energy change -0.000088 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.044350 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2772048569 -0.2423027099 -0.1466522135 + 2 C -0.0257246678 0.5070753794 0.0802604028 + 3 N -1.1559349029 -0.3732448309 -0.2175223408 + 4 H 2.1361409051 0.4168437398 -0.0335696569 + 5 H 1.2921350841 -0.6676494509 -1.1493607772 + 6 H 1.3845943500 -1.0590996683 0.5691209605 + 7 H -0.0590589921 1.3530460978 -0.6077758602 + 8 H -0.0388561006 0.9088850063 1.0996239822 + 9 H -0.9971071966 -1.2777161573 0.2118317725 + 10 H -2.0093964831 -0.0174398732 0.1944014711 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2785482905 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520093 + N ( 3) 2.437691 1.463220 + H ( 4) 1.088592 2.166740 3.390552 + H ( 5) 1.089297 2.151442 2.635914 1.770159 + H ( 6) 1.091339 2.163536 2.746542 1.762517 1.764925 + H ( 7) 2.131519 1.090950 2.082190 2.454606 2.490432 3.047568 + H ( 8) 2.147197 1.095776 2.150952 2.501369 3.052037 2.486083 + H ( 9) 2.524497 2.036265 1.013726 3.570574 2.732335 2.418254 + H ( 10) 3.311892 2.055018 1.012262 4.174452 3.623338 3.569964 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.764342 + H ( 9) 2.910773 2.547086 + H ( 10) 2.515062 2.358079 1.616580 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.89E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0934603086 3.50E-02 + 2 -134.9349413635 1.34E-02 + 3 -135.0994167212 4.01E-03 + 4 -135.1208512756 2.93E-03 + 5 -135.1517122341 2.79E-04 + 6 -135.1519902708 6.46E-05 + 7 -135.1520072720 1.27E-05 + 8 -135.1520079641 2.23E-06 + 9 -135.1520079841 7.74E-07 + 10 -135.1520079866 2.29E-07 + 11 -135.1520079869 3.15E-08 + 12 -135.1520079867 5.13E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.46 s wall 26.45 s + SCF energy in the final basis set = -135.1520079867 + Total energy in the final basis set = -135.1520079867 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.825 -0.688 -0.555 -0.534 + -0.494 -0.432 -0.417 -0.409 -0.305 + -- Virtual -- + 0.068 0.101 0.110 0.134 0.147 0.159 0.175 0.222 + 0.245 0.294 0.310 0.351 0.368 0.384 0.442 0.456 + 0.469 0.495 0.496 0.507 0.526 0.535 0.555 0.581 + 0.593 0.614 0.646 0.678 0.718 0.817 0.832 0.860 + 0.892 0.947 0.977 1.003 1.011 1.076 1.085 1.098 + 1.121 1.159 1.173 1.185 1.211 1.220 1.256 1.279 + 1.323 1.337 1.368 1.376 1.407 1.429 1.464 1.529 + 1.548 1.569 1.601 1.662 1.681 1.740 1.814 1.861 + 2.227 2.304 2.318 2.352 2.404 2.436 2.483 2.558 + 2.572 2.633 2.667 2.744 2.806 2.813 2.836 2.845 + 2.895 2.900 2.958 2.983 2.991 3.017 3.058 3.083 + 3.090 3.113 3.145 3.160 3.216 3.258 3.284 3.312 + 3.345 3.361 3.381 3.395 3.417 3.456 3.470 3.486 + 3.502 3.507 3.543 3.598 3.659 3.683 3.725 3.745 + 3.777 3.793 3.805 3.820 3.846 3.860 3.895 3.930 + 3.947 3.968 4.011 4.029 4.048 4.084 4.102 4.117 + 4.138 4.165 4.190 4.250 4.276 4.302 4.327 4.368 + 4.421 4.479 4.505 4.647 4.701 4.778 4.803 4.810 + 4.828 4.841 4.907 4.918 5.003 5.043 5.083 5.154 + 5.211 5.272 5.304 5.334 5.344 5.357 5.388 5.481 + 5.487 5.548 5.651 5.737 5.775 5.791 5.835 5.887 + 5.982 6.078 6.133 6.740 12.134 12.872 13.464 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.825 -0.688 -0.555 -0.534 + -0.494 -0.432 -0.417 -0.409 -0.305 + -- Virtual -- + 0.068 0.101 0.110 0.134 0.147 0.159 0.175 0.222 + 0.245 0.294 0.310 0.351 0.368 0.384 0.442 0.456 + 0.469 0.495 0.496 0.507 0.526 0.535 0.555 0.581 + 0.593 0.614 0.646 0.678 0.718 0.817 0.832 0.860 + 0.892 0.947 0.977 1.003 1.011 1.076 1.085 1.098 + 1.121 1.159 1.173 1.185 1.211 1.220 1.256 1.279 + 1.323 1.337 1.368 1.376 1.407 1.429 1.464 1.529 + 1.548 1.569 1.601 1.662 1.681 1.740 1.814 1.861 + 2.227 2.304 2.318 2.352 2.404 2.436 2.483 2.558 + 2.572 2.633 2.667 2.744 2.806 2.813 2.836 2.845 + 2.895 2.900 2.958 2.983 2.991 3.017 3.058 3.083 + 3.090 3.113 3.145 3.160 3.216 3.258 3.284 3.312 + 3.345 3.361 3.381 3.395 3.417 3.456 3.470 3.486 + 3.502 3.507 3.543 3.598 3.659 3.683 3.725 3.745 + 3.777 3.793 3.805 3.820 3.846 3.860 3.895 3.930 + 3.947 3.968 4.011 4.029 4.048 4.084 4.102 4.117 + 4.138 4.165 4.190 4.250 4.276 4.302 4.327 4.368 + 4.421 4.479 4.505 4.647 4.701 4.778 4.803 4.810 + 4.828 4.841 4.907 4.918 5.003 5.043 5.083 5.154 + 5.211 5.272 5.304 5.334 5.344 5.357 5.388 5.481 + 5.487 5.548 5.651 5.737 5.775 5.791 5.835 5.887 + 5.982 6.078 6.133 6.740 12.134 12.872 13.464 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334668 0.000000 + 2 C -0.094622 0.000000 + 3 N -0.414196 0.000000 + 4 H 0.104434 0.000000 + 5 H 0.121135 0.000000 + 6 H 0.096991 0.000000 + 7 H 0.102192 0.000000 + 8 H 0.084724 0.000000 + 9 H 0.166020 0.000000 + 10 H 0.167991 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0921 Y 0.1074 Z 1.2900 + Tot 1.2978 + Quadrupole Moments (Debye-Ang) + XX -20.0486 XY -0.1208 YY -19.9100 + XZ -2.1136 YZ -1.0400 ZZ -22.1689 + Octopole Moments (Debye-Ang^2) + XXX -10.1994 XXY 2.3839 XYY -2.6519 + YYY 0.8087 XXZ 4.7046 XYZ 1.0590 + YYZ 2.1207 XZZ -0.0652 YZZ 1.4605 + ZZZ 5.0884 + Hexadecapole Moments (Debye-Ang^3) + XXXX -163.8370 XXXY -0.1317 XXYY -39.0404 + XYYY 1.0767 YYYY -60.8906 XXXZ -3.4152 + XXYZ -2.2604 XYYZ -0.0998 YYYZ -5.3840 + XXZZ -38.9603 XYZZ -1.9207 YYZZ -16.8730 + XZZZ -0.7202 YZZZ -3.0969 ZZZZ -40.8013 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001877 -0.0026395 0.0001691 0.0000183 -0.0000640 0.0000313 + 2 -0.0000211 0.0010063 0.0012306 -0.0000512 -0.0000596 -0.0000431 + 3 -0.0001462 0.0020435 -0.0018990 -0.0000155 -0.0000002 0.0000271 + 7 8 9 10 + 1 0.0015244 0.0002840 0.0000156 0.0004731 + 2 -0.0010232 -0.0001339 0.0000718 -0.0009766 + 3 -0.0013624 0.0001023 -0.0002285 0.0014789 + Max gradient component = 2.639E-03 + RMS gradient = 9.333E-04 + Gradient time: CPU 6.07 s wall 6.56 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2772048569 -0.2423027099 -0.1466522135 + 2 C -0.0257246678 0.5070753794 0.0802604028 + 3 N -1.1559349029 -0.3732448309 -0.2175223408 + 4 H 2.1361409051 0.4168437398 -0.0335696569 + 5 H 1.2921350841 -0.6676494509 -1.1493607772 + 6 H 1.3845943500 -1.0590996683 0.5691209605 + 7 H -0.0590589921 1.3530460978 -0.6077758602 + 8 H -0.0388561006 0.9088850063 1.0996239822 + 9 H -0.9971071966 -1.2777161573 0.2118317725 + 10 H -2.0093964831 -0.0174398732 0.1944014711 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152007987 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -80.000 -80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017005 0.045079 0.069826 0.076626 0.082927 0.083801 + 0.094932 0.133780 0.159833 0.159999 0.160076 0.162433 + 0.167127 0.230140 0.328679 0.340760 0.346442 0.347286 + 0.348495 0.349780 0.377421 0.451839 0.457738 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000850 + Step Taken. Stepsize is 0.011636 + + Maximum Tolerance Cnvgd? + Gradient 0.000445 0.000300 NO + Displacement 0.006249 0.001200 NO + Energy change -0.000040 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.010349 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2780364406 -0.2424701398 -0.1468746464 + 2 C -0.0246915884 0.5067105278 0.0793350723 + 3 N -1.1564067289 -0.3734942230 -0.2189190943 + 4 H 2.1367747290 0.4166418418 -0.0322661117 + 5 H 1.2940666095 -0.6669871987 -1.1498933451 + 6 H 1.3842429274 -1.0597742054 0.5684143454 + 7 H -0.0611135963 1.3532052378 -0.6077972894 + 8 H -0.0401856774 0.9082366496 1.0986166750 + 9 H -0.9983364037 -1.2769220172 0.2136912830 + 10 H -2.0083898586 -0.0167489402 0.1960508516 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2604042904 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519718 + N ( 3) 2.439031 1.464409 + H ( 4) 1.088575 2.166219 3.391784 + H ( 5) 1.089274 2.151207 2.637740 1.770169 + H ( 6) 1.091286 2.162908 2.746957 1.762647 1.764935 + H ( 7) 2.133531 1.090885 2.081438 2.457458 2.492300 3.048770 + H ( 8) 2.147809 1.095627 2.150508 2.501943 3.052435 2.486600 + H ( 9) 2.526256 2.036512 1.014061 3.571775 2.736146 2.418608 + H ( 10) 3.311970 2.054919 1.012592 4.174008 3.624996 3.568825 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.763600 + H ( 9) 2.910464 2.544811 + H ( 10) 2.512933 2.354581 1.615102 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.91E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0922240920 3.49E-02 + 2 -134.9348317079 1.34E-02 + 3 -135.0994102021 4.01E-03 + 4 -135.1208448454 2.93E-03 + 5 -135.1517148538 2.80E-04 + 6 -135.1519953496 6.48E-05 + 7 -135.1520124192 1.27E-05 + 8 -135.1520131143 2.24E-06 + 9 -135.1520131345 7.80E-07 + 10 -135.1520131370 2.29E-07 + 11 -135.1520131373 3.15E-08 + 12 -135.1520131371 5.14E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.30 s wall 26.24 s + SCF energy in the final basis set = -135.1520131371 + Total energy in the final basis set = -135.1520131371 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.825 -0.689 -0.555 -0.534 + -0.494 -0.432 -0.417 -0.410 -0.305 + -- Virtual -- + 0.068 0.101 0.110 0.134 0.147 0.159 0.175 0.222 + 0.245 0.294 0.310 0.350 0.368 0.384 0.442 0.456 + 0.469 0.495 0.496 0.507 0.526 0.535 0.555 0.582 + 0.593 0.614 0.646 0.678 0.718 0.816 0.832 0.860 + 0.892 0.947 0.977 1.003 1.012 1.076 1.085 1.098 + 1.121 1.159 1.173 1.185 1.211 1.221 1.255 1.279 + 1.323 1.337 1.368 1.376 1.407 1.429 1.464 1.529 + 1.548 1.569 1.601 1.662 1.680 1.740 1.814 1.861 + 2.227 2.303 2.318 2.352 2.404 2.435 2.484 2.557 + 2.573 2.633 2.667 2.744 2.805 2.813 2.836 2.844 + 2.895 2.900 2.958 2.982 2.991 3.018 3.058 3.082 + 3.090 3.113 3.145 3.160 3.216 3.258 3.284 3.312 + 3.345 3.361 3.381 3.396 3.417 3.456 3.470 3.486 + 3.502 3.506 3.543 3.597 3.658 3.683 3.725 3.744 + 3.777 3.792 3.805 3.820 3.845 3.860 3.894 3.931 + 3.947 3.968 4.012 4.029 4.048 4.084 4.101 4.116 + 4.138 4.164 4.190 4.251 4.277 4.303 4.327 4.367 + 4.421 4.480 4.505 4.648 4.701 4.778 4.803 4.810 + 4.828 4.842 4.908 4.918 5.003 5.043 5.083 5.154 + 5.211 5.271 5.304 5.334 5.343 5.356 5.388 5.480 + 5.488 5.549 5.648 5.736 5.776 5.791 5.834 5.886 + 5.981 6.076 6.132 6.740 12.129 12.858 13.465 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.825 -0.689 -0.555 -0.534 + -0.494 -0.432 -0.417 -0.410 -0.305 + -- Virtual -- + 0.068 0.101 0.110 0.134 0.147 0.159 0.175 0.222 + 0.245 0.294 0.310 0.350 0.368 0.384 0.442 0.456 + 0.469 0.495 0.496 0.507 0.526 0.535 0.555 0.582 + 0.593 0.614 0.646 0.678 0.718 0.816 0.832 0.860 + 0.892 0.947 0.977 1.003 1.012 1.076 1.085 1.098 + 1.121 1.159 1.173 1.185 1.211 1.221 1.255 1.279 + 1.323 1.337 1.368 1.376 1.407 1.429 1.464 1.529 + 1.548 1.569 1.601 1.662 1.680 1.740 1.814 1.861 + 2.227 2.303 2.318 2.352 2.404 2.435 2.484 2.557 + 2.573 2.633 2.667 2.744 2.805 2.813 2.836 2.844 + 2.895 2.900 2.958 2.982 2.991 3.018 3.058 3.082 + 3.090 3.113 3.145 3.160 3.216 3.258 3.284 3.312 + 3.345 3.361 3.381 3.396 3.417 3.456 3.470 3.486 + 3.502 3.506 3.543 3.597 3.658 3.683 3.725 3.744 + 3.777 3.792 3.805 3.820 3.845 3.860 3.894 3.931 + 3.947 3.968 4.012 4.029 4.048 4.084 4.101 4.116 + 4.138 4.164 4.190 4.251 4.277 4.303 4.327 4.367 + 4.421 4.480 4.505 4.648 4.701 4.778 4.803 4.810 + 4.828 4.842 4.908 4.918 5.003 5.043 5.083 5.154 + 5.211 5.271 5.304 5.334 5.343 5.356 5.388 5.480 + 5.488 5.549 5.648 5.736 5.776 5.791 5.834 5.886 + 5.981 6.076 6.132 6.740 12.129 12.858 13.465 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334354 0.000000 + 2 C -0.095190 0.000000 + 3 N -0.413848 0.000000 + 4 H 0.104466 0.000000 + 5 H 0.121169 0.000000 + 6 H 0.097016 0.000000 + 7 H 0.102474 0.000000 + 8 H 0.084945 0.000000 + 9 H 0.165640 0.000000 + 10 H 0.167681 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0978 Y 0.1117 Z 1.2974 + Tot 1.3059 + Quadrupole Moments (Debye-Ang) + XX -20.0596 XY -0.1296 YY -19.9136 + XZ -2.1269 YZ -1.0450 ZZ -22.1670 + Octopole Moments (Debye-Ang^2) + XXX -10.1633 XXY 2.3935 XYY -2.6522 + YYY 0.8393 XXZ 4.7384 XYZ 1.0689 + YYZ 2.1403 XZZ -0.0689 YZZ 1.4648 + ZZZ 5.1287 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.0719 XXXY -0.1418 XXYY -39.0644 + XYYY 1.0521 YYYY -60.8849 XXXZ -3.4631 + XXYZ -2.2646 XYYZ -0.1090 YYYZ -5.3891 + XXZZ -38.9804 XYZZ -1.9270 YYZZ -16.8707 + XZZZ -0.7489 YZZZ -3.0956 ZZZZ -40.8112 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002120 -0.0016698 -0.0000666 -0.0000058 -0.0000698 0.0000057 + 2 -0.0001120 0.0010814 0.0012583 -0.0000381 -0.0000466 -0.0000286 + 3 -0.0000653 0.0020491 -0.0024395 -0.0000150 0.0000077 0.0000145 + 7 8 9 10 + 1 0.0011949 0.0000900 -0.0000652 0.0003745 + 2 -0.0009860 -0.0001145 -0.0000028 -0.0010112 + 3 -0.0012664 0.0000172 -0.0000121 0.0017098 + Max gradient component = 2.440E-03 + RMS gradient = 8.922E-04 + Gradient time: CPU 6.14 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2780364406 -0.2424701398 -0.1468746464 + 2 C -0.0246915884 0.5067105278 0.0793350723 + 3 N -1.1564067289 -0.3734942230 -0.2189190943 + 4 H 2.1367747290 0.4166418418 -0.0322661117 + 5 H 1.2940666095 -0.6669871987 -1.1498933451 + 6 H 1.3842429274 -1.0597742054 0.5684143454 + 7 H -0.0611135963 1.3532052378 -0.6077972894 + 8 H -0.0401856774 0.9082366496 1.0986166750 + 9 H -0.9983364037 -1.2769220172 0.2136912830 + 10 H -2.0083898586 -0.0167489402 0.1960508516 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152013137 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -80.000 -80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017888 0.040799 0.060672 0.075559 0.082929 0.083803 + 0.093390 0.134036 0.159834 0.160004 0.160166 0.161794 + 0.167111 0.230528 0.332952 0.340803 0.346103 0.347223 + 0.348466 0.349601 0.364431 0.453388 0.459026 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000103 + Step Taken. Stepsize is 0.004351 + + Maximum Tolerance Cnvgd? + Gradient 0.000161 0.000300 YES + Displacement 0.002317 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004274 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2779675352 -0.2425096501 -0.1469082908 + 2 C -0.0243033799 0.5067145917 0.0788629769 + 3 N -1.1565288626 -0.3735548333 -0.2190150895 + 4 H 2.1369695836 0.4161568020 -0.0316330699 + 5 H 1.2947127540 -0.6667513292 -1.1500422926 + 6 H 1.3833345008 -1.0600663845 0.5681845527 + 7 H -0.0617121611 1.3535209912 -0.6078439425 + 8 H -0.0405646175 0.9086429633 1.0980213111 + 9 H -0.9978507479 -1.2768493952 0.2136548546 + 10 H -2.0080277514 -0.0169062231 0.1970767305 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2605738445 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519282 + N ( 3) 2.439087 1.464766 + H ( 4) 1.088584 2.165990 3.392033 + H ( 5) 1.089284 2.151054 2.638439 1.770007 + H ( 6) 1.091265 2.162333 2.746250 1.762663 1.764895 + H ( 7) 2.134131 1.090893 2.081490 2.458632 2.493064 3.049034 + H ( 8) 2.147913 1.095671 2.150347 2.502063 3.052642 2.486771 + H ( 9) 2.525710 2.036434 1.014063 3.571209 2.736373 2.417174 + H ( 10) 3.311644 2.055071 1.012611 4.173830 3.625620 3.567526 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.763048 + H ( 9) 2.910337 2.544578 + H ( 10) 2.512790 2.353562 1.614989 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.91E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0922621577 3.49E-02 + 2 -134.9348368733 1.34E-02 + 3 -135.0994133389 4.01E-03 + 4 -135.1208461288 2.93E-03 + 5 -135.1517152303 2.81E-04 + 6 -135.1519959410 6.48E-05 + 7 -135.1520130308 1.27E-05 + 8 -135.1520137263 2.25E-06 + 9 -135.1520137465 7.81E-07 + 10 -135.1520137491 2.28E-07 + 11 -135.1520137493 3.15E-08 + 12 -135.1520137492 5.14E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.29 s wall 25.50 s + SCF energy in the final basis set = -135.1520137492 + Total energy in the final basis set = -135.1520137492 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.825 -0.689 -0.555 -0.534 + -0.494 -0.432 -0.417 -0.410 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.134 0.147 0.159 0.175 0.222 + 0.245 0.294 0.309 0.351 0.368 0.384 0.442 0.456 + 0.469 0.495 0.496 0.507 0.526 0.535 0.555 0.582 + 0.593 0.614 0.646 0.678 0.718 0.816 0.832 0.860 + 0.892 0.947 0.977 1.004 1.012 1.076 1.085 1.098 + 1.121 1.159 1.173 1.185 1.211 1.221 1.255 1.279 + 1.323 1.337 1.368 1.376 1.407 1.429 1.464 1.529 + 1.548 1.570 1.601 1.662 1.680 1.740 1.814 1.861 + 2.227 2.303 2.318 2.352 2.404 2.435 2.484 2.557 + 2.573 2.633 2.667 2.743 2.805 2.813 2.836 2.844 + 2.895 2.900 2.958 2.982 2.991 3.018 3.058 3.082 + 3.091 3.113 3.145 3.160 3.216 3.258 3.284 3.312 + 3.345 3.361 3.381 3.397 3.417 3.456 3.470 3.486 + 3.502 3.506 3.543 3.596 3.658 3.683 3.725 3.743 + 3.777 3.792 3.805 3.821 3.845 3.860 3.893 3.931 + 3.947 3.969 4.012 4.029 4.048 4.084 4.101 4.116 + 4.138 4.164 4.190 4.251 4.277 4.303 4.327 4.367 + 4.421 4.481 4.504 4.648 4.701 4.778 4.803 4.810 + 4.828 4.842 4.907 4.919 5.002 5.043 5.083 5.154 + 5.211 5.272 5.304 5.334 5.342 5.355 5.388 5.479 + 5.488 5.549 5.648 5.736 5.777 5.792 5.834 5.886 + 5.981 6.076 6.131 6.740 12.128 12.855 13.467 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.825 -0.689 -0.555 -0.534 + -0.494 -0.432 -0.417 -0.410 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.134 0.147 0.159 0.175 0.222 + 0.245 0.294 0.309 0.351 0.368 0.384 0.442 0.456 + 0.469 0.495 0.496 0.507 0.526 0.535 0.555 0.582 + 0.593 0.614 0.646 0.678 0.718 0.816 0.832 0.860 + 0.892 0.947 0.977 1.004 1.012 1.076 1.085 1.098 + 1.121 1.159 1.173 1.185 1.211 1.221 1.255 1.279 + 1.323 1.337 1.368 1.376 1.407 1.429 1.464 1.529 + 1.548 1.570 1.601 1.662 1.680 1.740 1.814 1.861 + 2.227 2.303 2.318 2.352 2.404 2.435 2.484 2.557 + 2.573 2.633 2.667 2.743 2.805 2.813 2.836 2.844 + 2.895 2.900 2.958 2.982 2.991 3.018 3.058 3.082 + 3.091 3.113 3.145 3.160 3.216 3.258 3.284 3.312 + 3.345 3.361 3.381 3.397 3.417 3.456 3.470 3.486 + 3.502 3.506 3.543 3.596 3.658 3.683 3.725 3.743 + 3.777 3.792 3.805 3.821 3.845 3.860 3.893 3.931 + 3.947 3.969 4.012 4.029 4.048 4.084 4.101 4.116 + 4.138 4.164 4.190 4.251 4.277 4.303 4.327 4.367 + 4.421 4.481 4.504 4.648 4.701 4.778 4.803 4.810 + 4.828 4.842 4.907 4.919 5.002 5.043 5.083 5.154 + 5.211 5.272 5.304 5.334 5.342 5.355 5.388 5.479 + 5.488 5.549 5.648 5.736 5.777 5.792 5.834 5.886 + 5.981 6.076 6.131 6.740 12.128 12.855 13.467 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334262 0.000000 + 2 C -0.095208 0.000000 + 3 N -0.413868 0.000000 + 4 H 0.104481 0.000000 + 5 H 0.121183 0.000000 + 6 H 0.096984 0.000000 + 7 H 0.102508 0.000000 + 8 H 0.084948 0.000000 + 9 H 0.165580 0.000000 + 10 H 0.167655 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1004 Y 0.1123 Z 1.2987 + Tot 1.3074 + Quadrupole Moments (Debye-Ang) + XX -20.0628 XY -0.1327 YY -19.9131 + XZ -2.1310 YZ -1.0445 ZZ -22.1670 + Octopole Moments (Debye-Ang^2) + XXX -10.1454 XXY 2.3960 XYY -2.6516 + YYY 0.8450 XXZ 4.7475 XYZ 1.0702 + YYZ 2.1442 XZZ -0.0692 YZZ 1.4648 + ZZZ 5.1360 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.0823 XXXY -0.1470 XXYY -39.0696 + XYYY 1.0431 YYYY -60.8892 XXXZ -3.4792 + XXYZ -2.2616 XYYZ -0.1083 YYYZ -5.3853 + XXZZ -38.9749 XYZZ -1.9291 YYZZ -16.8716 + XZZZ -0.7521 YZZZ -3.0922 ZZZZ -40.8073 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000549 -0.0012140 -0.0002210 0.0000027 -0.0000470 -0.0000142 + 2 -0.0000730 0.0009543 0.0011970 -0.0000443 -0.0000420 -0.0000151 + 3 -0.0000108 0.0019503 -0.0024736 -0.0000265 0.0000057 0.0000067 + 7 8 9 10 + 1 0.0010988 0.0000121 -0.0000445 0.0003722 + 2 -0.0009313 -0.0000562 0.0000221 -0.0010114 + 3 -0.0011945 0.0000156 0.0000000 0.0017270 + Max gradient component = 2.474E-03 + RMS gradient = 8.457E-04 + Gradient time: CPU 6.12 s wall 6.82 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2779675352 -0.2425096501 -0.1469082908 + 2 C -0.0243033799 0.5067145917 0.0788629769 + 3 N -1.1565288626 -0.3735548333 -0.2190150895 + 4 H 2.1369695836 0.4161568020 -0.0316330699 + 5 H 1.2947127540 -0.6667513292 -1.1500422926 + 6 H 1.3833345008 -1.0600663845 0.5681845527 + 7 H -0.0617121611 1.3535209912 -0.6078439425 + 8 H -0.0405646175 0.9086429633 1.0980213111 + 9 H -0.9978507479 -1.2768493952 0.2136548546 + 10 H -2.0080277514 -0.0169062231 0.1970767305 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152013749 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -80.000 -80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017804 0.027608 0.070890 0.076238 0.082941 0.083799 + 0.099307 0.133813 0.157695 0.159876 0.160008 0.162234 + 0.166629 0.231625 0.328595 0.341739 0.345925 0.347033 + 0.348557 0.349295 0.359049 0.451940 0.457976 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002419 + + Maximum Tolerance Cnvgd? + Gradient 0.000058 0.000300 YES + Displacement 0.001769 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519282 + N ( 3) 2.439087 1.464766 + H ( 4) 1.088584 2.165990 3.392033 + H ( 5) 1.089284 2.151054 2.638439 1.770007 + H ( 6) 1.091265 2.162333 2.746250 1.762663 1.764895 + H ( 7) 2.134131 1.090893 2.081490 2.458632 2.493064 3.049034 + H ( 8) 2.147913 1.095671 2.150347 2.502063 3.052642 2.486771 + H ( 9) 2.525710 2.036434 1.014063 3.571209 2.736373 2.417174 + H ( 10) 3.311644 2.055071 1.012611 4.173830 3.625620 3.567526 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.763048 + H ( 9) 2.910337 2.544578 + H ( 10) 2.512790 2.353562 1.614989 + + Final energy is -135.152013749155 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2779675352 -0.2425096501 -0.1469082908 + 2 C -0.0243033799 0.5067145917 0.0788629769 + 3 N -1.1565288626 -0.3735548333 -0.2190150895 + 4 H 2.1369695836 0.4161568020 -0.0316330699 + 5 H 1.2947127540 -0.6667513292 -1.1500422926 + 6 H 1.3833345008 -1.0600663845 0.5681845527 + 7 H -0.0617121611 1.3535209912 -0.6078439425 + 8 H -0.0405646175 0.9086429633 1.0980213111 + 9 H -0.9978507479 -1.2768493952 0.2136548546 + 10 H -2.0080277514 -0.0169062231 0.1970767305 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090893 +H 1 1.095671 2 107.473757 +N 1 1.464766 2 108.178367 3 -122.867495 0 +H 4 1.012611 1 110.778885 2 80.000009 0 +H 4 1.014063 1 109.122957 2 -164.074235 0 +C 1 1.519282 2 108.581422 3 118.220319 0 +H 7 1.088584 1 111.239396 2 -56.206167 0 +H 7 1.089284 1 110.004365 2 64.327967 0 +H 7 1.091265 1 110.783601 2 -176.248531 0 +$end + +PES scan, value: -80.0000 energy: -135.1520137492 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519282 + N ( 3) 2.439087 1.464766 + H ( 4) 1.088584 2.165990 3.392033 + H ( 5) 1.089284 2.151054 2.638439 1.770007 + H ( 6) 1.091265 2.162333 2.746250 1.762663 1.764895 + H ( 7) 2.134131 1.090893 2.081490 2.458632 2.493064 3.049034 + H ( 8) 2.147913 1.095671 2.150347 2.502063 3.052642 2.486771 + H ( 9) 2.525710 2.036434 1.014063 3.571209 2.736373 2.417174 + H ( 10) 3.311644 2.055071 1.012611 4.173830 3.625620 3.567526 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.763048 + H ( 9) 2.910337 2.544578 + H ( 10) 2.512790 2.353562 1.614989 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0922621543 3.49E-02 + 2 -134.9348368699 1.34E-02 + 3 -135.0994133355 4.01E-03 + 4 -135.1208461254 2.93E-03 + 5 -135.1517152269 2.81E-04 + 6 -135.1519959375 6.48E-05 + 7 -135.1520130274 1.27E-05 + 8 -135.1520137229 2.25E-06 + 9 -135.1520137431 7.81E-07 + 10 -135.1520137456 2.28E-07 + 11 -135.1520137459 3.15E-08 + 12 -135.1520137457 5.14E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 24.46 s + SCF energy in the final basis set = -135.1520137457 + Total energy in the final basis set = -135.1520137457 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.825 -0.689 -0.555 -0.534 + -0.494 -0.432 -0.417 -0.410 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.134 0.147 0.159 0.175 0.222 + 0.245 0.294 0.309 0.351 0.368 0.384 0.442 0.456 + 0.469 0.495 0.496 0.507 0.526 0.535 0.555 0.582 + 0.593 0.614 0.646 0.678 0.718 0.816 0.832 0.860 + 0.892 0.947 0.977 1.004 1.012 1.076 1.085 1.098 + 1.121 1.159 1.173 1.185 1.211 1.221 1.255 1.279 + 1.323 1.337 1.368 1.376 1.407 1.429 1.464 1.529 + 1.548 1.570 1.601 1.662 1.680 1.740 1.814 1.861 + 2.227 2.303 2.318 2.352 2.404 2.435 2.484 2.557 + 2.573 2.633 2.667 2.743 2.805 2.813 2.836 2.844 + 2.895 2.900 2.958 2.982 2.991 3.018 3.058 3.082 + 3.091 3.113 3.145 3.160 3.216 3.258 3.284 3.312 + 3.345 3.361 3.381 3.397 3.417 3.456 3.470 3.486 + 3.502 3.506 3.543 3.596 3.658 3.683 3.725 3.743 + 3.777 3.792 3.805 3.821 3.845 3.860 3.893 3.931 + 3.947 3.969 4.012 4.029 4.048 4.084 4.101 4.116 + 4.138 4.164 4.190 4.251 4.277 4.303 4.327 4.367 + 4.421 4.481 4.504 4.648 4.701 4.778 4.803 4.810 + 4.828 4.842 4.907 4.919 5.002 5.043 5.083 5.154 + 5.211 5.272 5.304 5.334 5.342 5.355 5.388 5.479 + 5.488 5.549 5.648 5.736 5.777 5.792 5.834 5.886 + 5.981 6.076 6.131 6.740 12.128 12.855 13.467 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.825 -0.689 -0.555 -0.534 + -0.494 -0.432 -0.417 -0.410 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.134 0.147 0.159 0.175 0.222 + 0.245 0.294 0.309 0.351 0.368 0.384 0.442 0.456 + 0.469 0.495 0.496 0.507 0.526 0.535 0.555 0.582 + 0.593 0.614 0.646 0.678 0.718 0.816 0.832 0.860 + 0.892 0.947 0.977 1.004 1.012 1.076 1.085 1.098 + 1.121 1.159 1.173 1.185 1.211 1.221 1.255 1.279 + 1.323 1.337 1.368 1.376 1.407 1.429 1.464 1.529 + 1.548 1.570 1.601 1.662 1.680 1.740 1.814 1.861 + 2.227 2.303 2.318 2.352 2.404 2.435 2.484 2.557 + 2.573 2.633 2.667 2.743 2.805 2.813 2.836 2.844 + 2.895 2.900 2.958 2.982 2.991 3.018 3.058 3.082 + 3.091 3.113 3.145 3.160 3.216 3.258 3.284 3.312 + 3.345 3.361 3.381 3.397 3.417 3.456 3.470 3.486 + 3.502 3.506 3.543 3.596 3.658 3.683 3.725 3.743 + 3.777 3.792 3.805 3.821 3.845 3.860 3.893 3.931 + 3.947 3.969 4.012 4.029 4.048 4.084 4.101 4.116 + 4.138 4.164 4.190 4.251 4.277 4.303 4.327 4.367 + 4.421 4.481 4.504 4.648 4.701 4.778 4.803 4.810 + 4.828 4.842 4.907 4.919 5.002 5.043 5.083 5.154 + 5.211 5.272 5.304 5.334 5.342 5.355 5.388 5.479 + 5.488 5.549 5.648 5.736 5.777 5.792 5.834 5.886 + 5.981 6.076 6.131 6.740 12.128 12.855 13.467 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334262 0.000000 + 2 C -0.095208 0.000000 + 3 N -0.413868 0.000000 + 4 H 0.104481 0.000000 + 5 H 0.121183 0.000000 + 6 H 0.096984 0.000000 + 7 H 0.102508 0.000000 + 8 H 0.084948 0.000000 + 9 H 0.165580 0.000000 + 10 H 0.167655 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1004 Y 0.1123 Z 1.2987 + Tot 1.3074 + Quadrupole Moments (Debye-Ang) + XX -20.0628 XY -0.1327 YY -19.9131 + XZ -2.1310 YZ -1.0445 ZZ -22.1670 + Octopole Moments (Debye-Ang^2) + XXX -10.1454 XXY 2.3960 XYY -2.6516 + YYY 0.8450 XXZ 4.7475 XYZ 1.0702 + YYZ 2.1442 XZZ -0.0692 YZZ 1.4648 + ZZZ 5.1360 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.0823 XXXY -0.1470 XXYY -39.0696 + XYYY 1.0431 YYYY -60.8892 XXXZ -3.4792 + XXYZ -2.2616 XYYZ -0.1083 YYYZ -5.3853 + XXZZ -38.9749 XYZZ -1.9291 YYZZ -16.8716 + XZZZ -0.7521 YZZZ -3.0922 ZZZZ -40.8073 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000549 -0.0012140 -0.0002210 0.0000027 -0.0000470 -0.0000142 + 2 -0.0000730 0.0009543 0.0011970 -0.0000443 -0.0000420 -0.0000151 + 3 -0.0000108 0.0019503 -0.0024736 -0.0000265 0.0000057 0.0000067 + 7 8 9 10 + 1 0.0010988 0.0000121 -0.0000445 0.0003722 + 2 -0.0009313 -0.0000562 0.0000221 -0.0010114 + 3 -0.0011945 0.0000156 0.0000000 0.0017270 + Max gradient component = 2.474E-03 + RMS gradient = 8.457E-04 + Gradient time: CPU 6.08 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2779675352 -0.2425096501 -0.1469082908 + 2 C -0.0243033799 0.5067145917 0.0788629769 + 3 N -1.1565288626 -0.3735548333 -0.2190150895 + 4 H 2.1369695836 0.4161568020 -0.0316330699 + 5 H 1.2947127540 -0.6667513292 -1.1500422926 + 6 H 1.3833345008 -1.0600663845 0.5681845527 + 7 H -0.0617121611 1.3535209912 -0.6078439425 + 8 H -0.0405646175 0.9086429633 1.0980213111 + 9 H -0.9978507479 -1.2768493952 0.2136548546 + 10 H -2.0080277514 -0.0169062231 0.1970767305 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152013746 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -80.000 -70.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.057474 0.073816 0.080318 0.082942 + 0.083794 0.099142 0.132963 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218969 0.304358 0.341654 0.346669 + 0.347097 0.348955 0.349768 0.363740 0.452990 0.455381 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01504667 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01497227 + Step Taken. Stepsize is 0.171956 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171951 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.213571 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2983581649 -0.2475633520 -0.1506726588 + 2 C -0.0096272061 0.4919709217 0.0735127703 + 3 N -1.1590414533 -0.3754422624 -0.1948574735 + 4 H 2.1521898040 0.4183941555 -0.0388817989 + 5 H 1.3175921961 -0.6756276804 -1.1521453293 + 6 H 1.4110236555 -1.0614447175 0.5675059879 + 7 H -0.1214780496 1.3619154416 -0.5751448377 + 8 H -0.0352633607 0.9031735548 1.0887949359 + 9 H -1.0249955306 -1.2861585860 0.2304871559 + 10 H -2.0247613670 0.0191800577 0.1517589888 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0565283362 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519209 + N ( 3) 2.461121 1.464780 + H ( 4) 1.088589 2.165987 3.408630 + H ( 5) 1.089292 2.151055 2.672120 1.769970 + H ( 6) 1.091273 2.162262 2.767134 1.762656 1.764875 + H ( 7) 2.187815 1.090904 2.059021 2.519400 2.560358 3.086566 + H ( 8) 2.153839 1.095693 2.132018 2.508310 3.056901 2.494637 + H ( 9) 2.573312 2.053621 1.014047 3.615600 2.787855 2.469467 + H ( 10) 3.347498 2.071333 1.012591 4.200314 3.654347 3.625633 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.728170 + H ( 9) 2.911646 2.551360 + H ( 10) 2.440044 2.370144 1.646098 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000036 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.23E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0846797960 3.49E-02 + 2 -134.9347911838 1.34E-02 + 3 -135.0990994717 4.00E-03 + 4 -135.1203456577 2.93E-03 + 5 -135.1511330927 2.76E-04 + 6 -135.1514045014 6.41E-05 + 7 -135.1514212969 1.26E-05 + 8 -135.1514219739 2.31E-06 + 9 -135.1514219946 8.33E-07 + 10 -135.1514219976 2.17E-07 + 11 -135.1514219979 3.07E-08 + 12 -135.1514219977 5.07E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.35 s wall 25.48 s + SCF energy in the final basis set = -135.1514219977 + Total energy in the final basis set = -135.1514219977 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.980 -0.824 -0.690 -0.558 -0.530 + -0.492 -0.432 -0.420 -0.413 -0.297 + -- Virtual -- + 0.068 0.102 0.110 0.134 0.147 0.159 0.174 0.223 + 0.247 0.294 0.308 0.349 0.371 0.382 0.443 0.458 + 0.473 0.495 0.502 0.507 0.525 0.533 0.554 0.583 + 0.591 0.618 0.647 0.686 0.718 0.803 0.833 0.854 + 0.895 0.948 0.977 1.006 1.019 1.067 1.086 1.096 + 1.116 1.148 1.173 1.187 1.212 1.219 1.257 1.281 + 1.327 1.344 1.370 1.380 1.409 1.433 1.455 1.530 + 1.555 1.569 1.609 1.655 1.687 1.740 1.826 1.860 + 2.224 2.290 2.323 2.341 2.406 2.430 2.494 2.542 + 2.566 2.639 2.675 2.739 2.804 2.811 2.833 2.844 + 2.889 2.908 2.960 2.984 2.992 3.026 3.061 3.071 + 3.087 3.114 3.146 3.158 3.216 3.266 3.273 3.314 + 3.341 3.366 3.375 3.401 3.417 3.444 3.474 3.488 + 3.499 3.510 3.554 3.597 3.640 3.677 3.731 3.748 + 3.769 3.786 3.805 3.821 3.845 3.868 3.882 3.931 + 3.951 3.980 4.019 4.032 4.052 4.083 4.104 4.124 + 4.136 4.159 4.190 4.253 4.279 4.296 4.323 4.376 + 4.419 4.435 4.499 4.649 4.685 4.772 4.794 4.813 + 4.830 4.859 4.907 4.948 5.010 5.042 5.074 5.150 + 5.214 5.272 5.295 5.315 5.319 5.342 5.387 5.463 + 5.479 5.517 5.678 5.738 5.779 5.794 5.849 5.899 + 5.978 6.092 6.132 6.710 12.138 12.848 13.452 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.980 -0.824 -0.690 -0.558 -0.530 + -0.492 -0.432 -0.420 -0.413 -0.297 + -- Virtual -- + 0.068 0.102 0.110 0.134 0.147 0.159 0.174 0.223 + 0.247 0.294 0.308 0.349 0.371 0.382 0.443 0.458 + 0.473 0.495 0.502 0.507 0.525 0.533 0.554 0.583 + 0.591 0.618 0.647 0.686 0.718 0.803 0.833 0.854 + 0.895 0.948 0.977 1.006 1.019 1.067 1.086 1.096 + 1.116 1.148 1.173 1.187 1.212 1.219 1.257 1.281 + 1.327 1.344 1.370 1.380 1.409 1.433 1.455 1.530 + 1.555 1.569 1.609 1.655 1.687 1.740 1.826 1.860 + 2.224 2.290 2.323 2.341 2.406 2.430 2.494 2.542 + 2.566 2.639 2.675 2.739 2.804 2.811 2.833 2.844 + 2.889 2.908 2.960 2.984 2.992 3.026 3.061 3.071 + 3.087 3.114 3.146 3.158 3.216 3.266 3.273 3.314 + 3.341 3.366 3.375 3.401 3.417 3.444 3.474 3.488 + 3.499 3.510 3.554 3.597 3.640 3.677 3.731 3.748 + 3.769 3.786 3.805 3.821 3.845 3.868 3.882 3.931 + 3.951 3.980 4.019 4.032 4.052 4.083 4.104 4.124 + 4.136 4.159 4.190 4.253 4.279 4.296 4.323 4.376 + 4.419 4.435 4.499 4.649 4.685 4.772 4.794 4.813 + 4.830 4.859 4.907 4.948 5.010 5.042 5.074 5.150 + 5.214 5.272 5.295 5.315 5.319 5.342 5.387 5.463 + 5.479 5.517 5.678 5.738 5.779 5.794 5.849 5.899 + 5.978 6.092 6.132 6.710 12.138 12.848 13.452 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332649 0.000000 + 2 C -0.094151 0.000000 + 3 N -0.430485 0.000000 + 4 H 0.105142 0.000000 + 5 H 0.119797 0.000000 + 6 H 0.099962 0.000000 + 7 H 0.105400 0.000000 + 8 H 0.082846 0.000000 + 9 H 0.169510 0.000000 + 10 H 0.174628 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0560 Y 0.1320 Z 1.2041 + Tot 1.2126 + Quadrupole Moments (Debye-Ang) + XX -19.7721 XY -0.3033 YY -19.7995 + XZ -1.9036 YZ -1.0639 ZZ -22.2899 + Octopole Moments (Debye-Ang^2) + XXX -10.9440 XXY 2.6327 XYY -2.9694 + YYY 1.1208 XXZ 4.2961 XYZ 1.0885 + YYZ 2.1411 XZZ -0.2081 YZZ 1.4310 + ZZZ 4.7593 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.4535 XXXY -0.1990 XXYY -39.2747 + XYYY 1.2533 YYYY -60.1981 XXXZ -2.2351 + XXYZ -2.2782 XYYZ 0.0765 YYYZ -5.3415 + XXZZ -39.4639 XYZZ -1.9054 YYZZ -16.8623 + XZZZ -0.1400 YZZZ -2.9760 ZZZZ -40.4787 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0029744 0.0098795 -0.0038216 0.0003249 -0.0003247 0.0006698 + 2 -0.0021554 -0.0037813 0.0050848 -0.0001281 0.0001216 -0.0005439 + 3 0.0032737 -0.0062952 0.0041274 -0.0001120 0.0000337 -0.0000538 + 7 8 9 10 + 1 -0.0061143 -0.0031233 0.0019679 -0.0024325 + 2 0.0013304 0.0017014 -0.0025724 0.0009428 + 3 0.0037815 -0.0023973 -0.0017147 -0.0006434 + Max gradient component = 9.879E-03 + RMS gradient = 3.300E-03 + Gradient time: CPU 6.09 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2983581649 -0.2475633520 -0.1506726588 + 2 C -0.0096272061 0.4919709217 0.0735127703 + 3 N -1.1590414533 -0.3754422624 -0.1948574735 + 4 H 2.1521898040 0.4183941555 -0.0388817989 + 5 H 1.3175921961 -0.6756276804 -1.1521453293 + 6 H 1.4110236555 -1.0614447175 0.5675059879 + 7 H -0.1214780496 1.3619154416 -0.5751448377 + 8 H -0.0352633607 0.9031735548 1.0887949359 + 9 H -1.0249955306 -1.2861585860 0.2304871559 + 10 H -2.0247613670 0.0191800577 0.1517589888 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151421998 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -70.148 -70.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.961572 0.044999 0.063373 0.073930 0.082141 0.083085 + 0.083794 0.116218 0.136152 0.160000 0.162647 0.226206 + 0.311620 0.342874 0.346754 0.347343 0.348962 0.349793 + 0.364326 0.453705 0.458618 1.044693 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003540 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00081941 + Step Taken. Stepsize is 0.081139 + + Maximum Tolerance Cnvgd? + Gradient 0.006379 0.000300 NO + Displacement 0.043238 0.001200 NO + Energy change 0.000592 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.087172 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2894010216 -0.2439616548 -0.1534519140 + 2 C -0.0127851333 0.4936128361 0.0788560027 + 3 N -1.1508656025 -0.3854543861 -0.1943831465 + 4 H 2.1434248664 0.4211415932 -0.0398766889 + 5 H 1.3074917945 -0.6688127164 -1.1564310722 + 6 H 1.3994465145 -1.0594505567 0.5626283975 + 7 H -0.1004629923 1.3623598230 -0.5760521888 + 8 H -0.0282750145 0.9015984006 1.0973948720 + 9 H -1.0229007218 -1.2862214546 0.2499790800 + 10 H -2.0204778794 0.0135856486 0.1316943985 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2243643227 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.514487 + N ( 3) 2.444708 1.463778 + H ( 4) 1.088402 2.160692 3.395117 + H ( 5) 1.089400 2.149488 2.655061 1.770163 + H ( 6) 1.090827 2.154168 2.744345 1.763142 1.765282 + H ( 7) 2.165775 1.091473 2.074577 2.491668 2.538669 3.067815 + H ( 8) 2.147835 1.097321 2.141356 2.498100 3.054537 2.483964 + H ( 9) 2.568229 2.053637 1.012529 3.608978 2.791041 2.452945 + H ( 10) 3.332107 2.064957 1.010834 4.187317 3.633224 3.610124 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737221 + H ( 9) 2.923731 2.548323 + H ( 10) 2.450827 2.385376 1.642757 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000036 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.14E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0941348894 3.50E-02 + 2 -134.9358398878 1.34E-02 + 3 -135.0995736603 4.01E-03 + 4 -135.1208412385 2.93E-03 + 5 -135.1517130503 2.73E-04 + 6 -135.1519782476 6.44E-05 + 7 -135.1519951562 1.26E-05 + 8 -135.1519958407 2.22E-06 + 9 -135.1519958604 7.93E-07 + 10 -135.1519958631 2.19E-07 + 11 -135.1519958633 3.10E-08 + 12 -135.1519958632 5.04E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.27 s wall 25.15 s + SCF energy in the final basis set = -135.1519958632 + Total energy in the final basis set = -135.1519958632 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.982 -0.825 -0.689 -0.558 -0.531 + -0.494 -0.431 -0.420 -0.411 -0.299 + -- Virtual -- + 0.069 0.102 0.109 0.134 0.148 0.160 0.174 0.223 + 0.246 0.294 0.309 0.350 0.371 0.382 0.443 0.457 + 0.471 0.495 0.503 0.507 0.526 0.535 0.555 0.583 + 0.591 0.618 0.647 0.686 0.721 0.806 0.837 0.854 + 0.893 0.949 0.976 1.005 1.017 1.066 1.089 1.099 + 1.118 1.154 1.174 1.189 1.213 1.217 1.256 1.273 + 1.327 1.342 1.373 1.380 1.409 1.432 1.461 1.531 + 1.552 1.568 1.608 1.658 1.688 1.739 1.825 1.863 + 2.227 2.296 2.326 2.346 2.409 2.435 2.492 2.545 + 2.568 2.639 2.674 2.745 2.806 2.812 2.834 2.846 + 2.889 2.907 2.959 2.988 2.991 3.024 3.061 3.074 + 3.087 3.112 3.145 3.157 3.217 3.266 3.278 3.314 + 3.343 3.369 3.375 3.400 3.418 3.446 3.474 3.490 + 3.501 3.510 3.554 3.604 3.647 3.677 3.733 3.754 + 3.769 3.795 3.808 3.825 3.846 3.871 3.886 3.930 + 3.952 3.975 4.017 4.026 4.051 4.085 4.107 4.128 + 4.139 4.163 4.192 4.256 4.280 4.300 4.329 4.376 + 4.423 4.440 4.502 4.643 4.685 4.774 4.798 4.818 + 4.829 4.855 4.910 4.938 5.010 5.041 5.074 5.148 + 5.219 5.274 5.301 5.325 5.334 5.351 5.396 5.471 + 5.484 5.523 5.681 5.742 5.778 5.798 5.851 5.897 + 5.980 6.095 6.132 6.715 12.159 12.888 13.485 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.982 -0.825 -0.689 -0.558 -0.531 + -0.494 -0.431 -0.420 -0.411 -0.299 + -- Virtual -- + 0.069 0.102 0.109 0.134 0.148 0.160 0.174 0.223 + 0.246 0.294 0.309 0.350 0.371 0.382 0.443 0.457 + 0.471 0.495 0.503 0.507 0.526 0.535 0.555 0.583 + 0.591 0.618 0.647 0.686 0.721 0.806 0.837 0.854 + 0.893 0.949 0.976 1.005 1.017 1.066 1.089 1.099 + 1.118 1.154 1.174 1.189 1.213 1.217 1.256 1.273 + 1.327 1.342 1.373 1.380 1.409 1.432 1.461 1.531 + 1.552 1.568 1.608 1.658 1.688 1.739 1.825 1.863 + 2.227 2.296 2.326 2.346 2.409 2.435 2.492 2.545 + 2.568 2.639 2.674 2.745 2.806 2.812 2.834 2.846 + 2.889 2.907 2.959 2.988 2.991 3.024 3.061 3.074 + 3.087 3.112 3.145 3.157 3.217 3.266 3.278 3.314 + 3.343 3.369 3.375 3.400 3.418 3.446 3.474 3.490 + 3.501 3.510 3.554 3.604 3.647 3.677 3.733 3.754 + 3.769 3.795 3.808 3.825 3.846 3.871 3.886 3.930 + 3.952 3.975 4.017 4.026 4.051 4.085 4.107 4.128 + 4.139 4.163 4.192 4.256 4.280 4.300 4.329 4.376 + 4.423 4.440 4.502 4.643 4.685 4.774 4.798 4.818 + 4.829 4.855 4.910 4.938 5.010 5.041 5.074 5.148 + 5.219 5.274 5.301 5.325 5.334 5.351 5.396 5.471 + 5.484 5.523 5.681 5.742 5.778 5.798 5.851 5.897 + 5.980 6.095 6.132 6.715 12.159 12.888 13.485 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332184 0.000000 + 2 C -0.093093 0.000000 + 3 N -0.427846 0.000000 + 4 H 0.103806 0.000000 + 5 H 0.119843 0.000000 + 6 H 0.098905 0.000000 + 7 H 0.104144 0.000000 + 8 H 0.082846 0.000000 + 9 H 0.169843 0.000000 + 10 H 0.173735 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0216 Y 0.1545 Z 1.1984 + Tot 1.2085 + Quadrupole Moments (Debye-Ang) + XX -19.7855 XY -0.2560 YY -19.8304 + XZ -1.8609 YZ -1.1270 ZZ -22.2533 + Octopole Moments (Debye-Ang^2) + XXX -11.1358 XXY 2.6383 XYY -2.9094 + YYY 1.2109 XXZ 4.1083 XYZ 1.1439 + YYZ 2.1805 XZZ -0.2134 YZZ 1.4728 + ZZZ 4.7141 + Hexadecapole Moments (Debye-Ang^3) + XXXX -163.8024 XXXY -0.5098 XXYY -39.0592 + XYYY 0.9791 YYYY -60.4468 XXXZ -1.8393 + XXYZ -2.3300 XYYZ -0.0039 YYYZ -5.5077 + XXZZ -39.1460 XYZZ -1.9799 YYZZ -16.9082 + XZZZ -0.0416 YZZZ -3.0488 ZZZZ -40.5792 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000981 0.0072062 -0.0031505 -0.0001548 -0.0000752 -0.0001299 + 2 -0.0008037 -0.0028340 0.0010702 0.0000576 0.0000024 0.0000207 + 3 0.0022675 -0.0048173 0.0044845 -0.0001909 -0.0001057 -0.0000299 + 7 8 9 10 + 1 -0.0025987 -0.0017006 0.0012288 -0.0005272 + 2 0.0016575 0.0016576 -0.0015135 0.0006853 + 3 0.0025749 -0.0011126 -0.0021070 -0.0009635 + Max gradient component = 7.206E-03 + RMS gradient = 2.260E-03 + Gradient time: CPU 6.12 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2894010216 -0.2439616548 -0.1534519140 + 2 C -0.0127851333 0.4936128361 0.0788560027 + 3 N -1.1508656025 -0.3854543861 -0.1943831465 + 4 H 2.1434248664 0.4211415932 -0.0398766889 + 5 H 1.3074917945 -0.6688127164 -1.1564310722 + 6 H 1.3994465145 -1.0594505567 0.5626283975 + 7 H -0.1004629923 1.3623598230 -0.5760521888 + 8 H -0.0282750145 0.9015984006 1.0973948720 + 9 H -1.0229007218 -1.2862214546 0.2499790800 + 10 H -2.0204778794 0.0135856486 0.1316943985 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151995863 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -70.000 -70.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.951471 0.034088 0.045063 0.073469 0.079183 0.082972 + 0.083794 0.103319 0.133441 0.159918 0.160000 0.166523 + 0.234253 0.333607 0.343823 0.346875 0.348548 0.349337 + 0.351767 0.370889 0.453327 0.463002 1.060570 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00064329 + Step Taken. Stepsize is 0.133209 + + Maximum Tolerance Cnvgd? + Gradient 0.002849 0.000300 NO + Displacement 0.065202 0.001200 NO + Energy change -0.000574 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.126504 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2851342090 -0.2394213004 -0.1571394653 + 2 C -0.0204946153 0.4909043689 0.0881096317 + 3 N -1.1453243027 -0.3944605981 -0.1974735335 + 4 H 2.1382926092 0.4266232775 -0.0399213797 + 5 H 1.3014526399 -0.6553661365 -1.1636063830 + 6 H 1.4030904497 -1.0613688305 0.5505522780 + 7 H -0.0809899821 1.3518696887 -0.5799922064 + 8 H -0.0255830215 0.8900887552 1.1114108428 + 9 H -1.0309320044 -1.2734883401 0.2892441467 + 10 H -2.0206491286 0.0130166481 0.0991738093 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3240392653 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.515978 + N ( 3) 2.435732 1.459682 + H ( 4) 1.088685 2.163536 3.388383 + H ( 5) 1.089152 2.151342 2.643521 1.770218 + H ( 6) 1.091027 2.156386 2.738380 1.761619 1.764514 + H ( 7) 2.139464 1.091458 2.080576 2.464340 2.506142 3.050303 + H ( 8) 2.145459 1.098417 2.148736 2.494539 3.053712 2.482712 + H ( 9) 2.575406 2.043164 1.011271 3.611470 2.816535 2.457182 + H ( 10) 3.325301 2.056482 1.010065 4.181772 3.616312 3.616634 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.754182 + H ( 9) 2.924118 2.523440 + H ( 10) 2.452768 2.402950 1.634247 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.13E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1004034649 3.50E-02 + 2 -134.9361456068 1.34E-02 + 3 -135.0998279223 4.01E-03 + 4 -135.1211999677 2.94E-03 + 5 -135.1521043616 2.71E-04 + 6 -135.1523655552 6.45E-05 + 7 -135.1523824912 1.28E-05 + 8 -135.1523831944 2.14E-06 + 9 -135.1523832130 7.58E-07 + 10 -135.1523832154 2.23E-07 + 11 -135.1523832157 3.13E-08 + 12 -135.1523832156 5.00E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.47 s wall 26.87 s + SCF energy in the final basis set = -135.1523832156 + Total energy in the final basis set = -135.1523832156 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.825 -0.688 -0.559 -0.533 + -0.494 -0.431 -0.420 -0.408 -0.302 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.148 0.161 0.175 0.223 + 0.246 0.295 0.310 0.350 0.370 0.383 0.443 0.459 + 0.470 0.496 0.503 0.507 0.526 0.536 0.554 0.583 + 0.591 0.618 0.646 0.685 0.726 0.806 0.840 0.854 + 0.892 0.949 0.974 1.004 1.014 1.063 1.092 1.103 + 1.119 1.160 1.175 1.191 1.213 1.220 1.255 1.268 + 1.326 1.340 1.376 1.380 1.408 1.430 1.467 1.531 + 1.550 1.567 1.608 1.663 1.685 1.736 1.823 1.866 + 2.230 2.301 2.325 2.352 2.411 2.438 2.487 2.547 + 2.570 2.637 2.672 2.751 2.807 2.814 2.836 2.849 + 2.892 2.905 2.959 2.983 2.989 3.019 3.061 3.077 + 3.088 3.111 3.142 3.158 3.216 3.263 3.284 3.316 + 3.344 3.370 3.377 3.397 3.419 3.448 3.474 3.491 + 3.501 3.508 3.550 3.609 3.654 3.679 3.735 3.758 + 3.769 3.802 3.805 3.827 3.843 3.868 3.894 3.928 + 3.956 3.970 4.010 4.020 4.049 4.087 4.108 4.127 + 4.145 4.166 4.193 4.256 4.281 4.307 4.331 4.371 + 4.427 4.448 4.507 4.641 4.691 4.774 4.799 4.822 + 4.827 4.849 4.910 4.931 5.010 5.043 5.068 5.148 + 5.218 5.274 5.303 5.330 5.351 5.360 5.396 5.479 + 5.488 5.534 5.676 5.747 5.783 5.802 5.849 5.896 + 5.982 6.095 6.135 6.725 12.181 12.939 13.475 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.825 -0.688 -0.559 -0.533 + -0.494 -0.431 -0.420 -0.408 -0.302 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.148 0.161 0.175 0.223 + 0.246 0.295 0.310 0.350 0.370 0.383 0.443 0.459 + 0.470 0.496 0.503 0.507 0.526 0.536 0.554 0.583 + 0.591 0.618 0.646 0.685 0.726 0.806 0.840 0.854 + 0.892 0.949 0.974 1.004 1.014 1.063 1.092 1.103 + 1.119 1.160 1.175 1.191 1.213 1.220 1.255 1.268 + 1.326 1.340 1.376 1.380 1.408 1.430 1.467 1.531 + 1.550 1.567 1.608 1.663 1.685 1.736 1.823 1.866 + 2.230 2.301 2.325 2.352 2.411 2.438 2.487 2.547 + 2.570 2.637 2.672 2.751 2.807 2.814 2.836 2.849 + 2.892 2.905 2.959 2.983 2.989 3.019 3.061 3.077 + 3.088 3.111 3.142 3.158 3.216 3.263 3.284 3.316 + 3.344 3.370 3.377 3.397 3.419 3.448 3.474 3.491 + 3.501 3.508 3.550 3.609 3.654 3.679 3.735 3.758 + 3.769 3.802 3.805 3.827 3.843 3.868 3.894 3.928 + 3.956 3.970 4.010 4.020 4.049 4.087 4.108 4.127 + 4.145 4.166 4.193 4.256 4.281 4.307 4.331 4.371 + 4.427 4.448 4.507 4.641 4.691 4.774 4.799 4.822 + 4.827 4.849 4.910 4.931 5.010 5.043 5.068 5.148 + 5.218 5.274 5.303 5.330 5.351 5.360 5.396 5.479 + 5.488 5.534 5.676 5.747 5.783 5.802 5.849 5.896 + 5.982 6.095 6.135 6.725 12.181 12.939 13.475 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332101 0.000000 + 2 C -0.094781 0.000000 + 3 N -0.421930 0.000000 + 4 H 0.102732 0.000000 + 5 H 0.120128 0.000000 + 6 H 0.097912 0.000000 + 7 H 0.103612 0.000000 + 8 H 0.083180 0.000000 + 9 H 0.168726 0.000000 + 10 H 0.172523 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0296 Y 0.1934 Z 1.2066 + Tot 1.2224 + Quadrupole Moments (Debye-Ang) + XX -19.7530 XY -0.2346 YY -19.9586 + XZ -1.8169 YZ -1.2423 ZZ -22.1812 + Octopole Moments (Debye-Ang^2) + XXX -11.3594 XXY 2.6565 XYY -2.7884 + YYY 1.4008 XXZ 3.9011 XYZ 1.2507 + YYZ 2.2696 XZZ -0.2483 YZZ 1.5307 + ZZZ 4.6993 + Hexadecapole Moments (Debye-Ang^3) + XXXX -162.9945 XXXY -0.8015 XXYY -38.9654 + XYYY 0.6811 YYYY -60.5750 XXXZ -1.3053 + XXYZ -2.4532 XYYZ -0.1285 YYYZ -5.7430 + XXZZ -39.0245 XYZZ -1.9993 YYZZ -16.8829 + XZZZ 0.0220 YZZZ -3.1501 ZZZZ -40.7920 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0011442 0.0000685 -0.0014317 0.0000636 0.0001763 -0.0002506 + 2 0.0005828 -0.0021149 -0.0001790 -0.0000923 -0.0000956 0.0002248 + 3 0.0004590 -0.0015689 0.0034872 -0.0002055 -0.0000022 0.0000325 + 7 8 9 10 + 1 0.0008808 -0.0001536 0.0010246 0.0007664 + 2 0.0005130 0.0007666 0.0003835 0.0000110 + 3 0.0002090 0.0003877 -0.0019684 -0.0008303 + Max gradient component = 3.487E-03 + RMS gradient = 1.024E-03 + Gradient time: CPU 6.12 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2851342090 -0.2394213004 -0.1571394653 + 2 C -0.0204946153 0.4909043689 0.0881096317 + 3 N -1.1453243027 -0.3944605981 -0.1974735335 + 4 H 2.1382926092 0.4266232775 -0.0399213797 + 5 H 1.3014526399 -0.6553661365 -1.1636063830 + 6 H 1.4030904497 -1.0613688305 0.5505522780 + 7 H -0.0809899821 1.3518696887 -0.5799922064 + 8 H -0.0255830215 0.8900887552 1.1114108428 + 9 H -1.0309320044 -1.2734883401 0.2892441467 + 10 H -2.0206491286 0.0130166481 0.0991738093 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152383216 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -70.000 -70.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.937619 0.022562 0.045098 0.074036 0.080844 0.082988 + 0.083807 0.111804 0.135713 0.159924 0.160000 0.162085 + 0.166561 0.235142 0.334046 0.345304 0.346881 0.348876 + 0.349628 0.358003 0.370683 0.454509 0.472098 1.084889 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000076 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00012365 + Step Taken. Stepsize is 0.065661 + + Maximum Tolerance Cnvgd? + Gradient 0.001502 0.000300 NO + Displacement 0.034578 0.001200 NO + Energy change -0.000387 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.059394 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2869457235 -0.2384552379 -0.1583827165 + 2 C -0.0221203641 0.4891324441 0.0908930738 + 3 N -1.1437888201 -0.3982480279 -0.2017204494 + 4 H 2.1376350062 0.4302107158 -0.0377923234 + 5 H 1.3022617997 -0.6488038254 -1.1670615454 + 6 H 1.4098602444 -1.0642840410 0.5444027542 + 7 H -0.0792094977 1.3463959465 -0.5817041100 + 8 H -0.0260692892 0.8836539502 1.1151754819 + 9 H -1.0420100407 -1.2667741434 0.3085997544 + 10 H -2.0195079088 0.0155697518 0.0879478209 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2898601933 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518281 + N ( 3) 2.436367 1.459865 + H ( 4) 1.088728 2.164388 3.388356 + H ( 5) 1.089061 2.152054 2.641557 1.771262 + H ( 6) 1.091333 2.160866 2.742522 1.761284 1.764458 + H ( 7) 2.134791 1.091122 2.078822 2.459601 2.496383 3.049069 + H ( 8) 2.145947 1.097642 2.150996 2.493303 3.053113 2.486390 + H ( 9) 2.588348 2.042249 1.012484 3.620758 2.838146 2.471492 + H ( 10) 3.325334 2.052761 1.010958 4.179662 3.612561 3.624224 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.759646 + H ( 9) 2.923745 2.511382 + H ( 10) 2.446281 2.404696 1.627451 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.17E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0975090739 3.50E-02 + 2 -134.9357198743 1.35E-02 + 3 -135.0997594469 4.02E-03 + 4 -135.1212034739 2.94E-03 + 5 -135.1521875664 2.74E-04 + 6 -135.1524542478 6.48E-05 + 7 -135.1524713262 1.29E-05 + 8 -135.1524720430 2.13E-06 + 9 -135.1524720615 7.57E-07 + 10 -135.1524720639 2.25E-07 + 11 -135.1524720642 3.17E-08 + 12 -135.1524720641 5.11E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.40 s wall 25.86 s + SCF energy in the final basis set = -135.1524720641 + Total energy in the final basis set = -135.1524720641 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.521 -0.984 -0.824 -0.687 -0.558 -0.534 + -0.493 -0.431 -0.420 -0.407 -0.303 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.161 0.174 0.222 + 0.246 0.295 0.310 0.349 0.370 0.383 0.442 0.460 + 0.470 0.496 0.503 0.507 0.525 0.536 0.553 0.583 + 0.590 0.619 0.645 0.685 0.727 0.805 0.841 0.854 + 0.891 0.948 0.973 1.004 1.013 1.062 1.093 1.105 + 1.120 1.161 1.175 1.192 1.211 1.222 1.256 1.266 + 1.326 1.340 1.377 1.379 1.407 1.428 1.468 1.530 + 1.550 1.568 1.607 1.665 1.682 1.734 1.820 1.866 + 2.230 2.302 2.324 2.354 2.411 2.437 2.485 2.546 + 2.570 2.637 2.671 2.754 2.807 2.815 2.836 2.850 + 2.893 2.904 2.959 2.978 2.989 3.018 3.062 3.077 + 3.088 3.112 3.141 3.158 3.215 3.260 3.286 3.315 + 3.343 3.368 3.379 3.397 3.420 3.447 3.473 3.491 + 3.499 3.508 3.546 3.608 3.654 3.679 3.734 3.758 + 3.768 3.802 3.803 3.828 3.841 3.865 3.895 3.927 + 3.956 3.969 4.008 4.017 4.046 4.086 4.106 4.122 + 4.146 4.166 4.192 4.256 4.282 4.311 4.329 4.367 + 4.428 4.453 4.508 4.643 4.693 4.774 4.799 4.821 + 4.828 4.846 4.910 4.932 5.010 5.042 5.064 5.146 + 5.217 5.273 5.302 5.328 5.349 5.369 5.393 5.480 + 5.488 5.539 5.664 5.745 5.785 5.801 5.846 5.890 + 5.980 6.089 6.132 6.731 12.175 12.925 13.460 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.521 -0.984 -0.824 -0.687 -0.558 -0.534 + -0.493 -0.431 -0.420 -0.407 -0.303 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.161 0.174 0.222 + 0.246 0.295 0.310 0.349 0.370 0.383 0.442 0.460 + 0.470 0.496 0.503 0.507 0.525 0.536 0.553 0.583 + 0.590 0.619 0.645 0.685 0.727 0.805 0.841 0.854 + 0.891 0.948 0.973 1.004 1.013 1.062 1.093 1.105 + 1.120 1.161 1.175 1.192 1.211 1.222 1.256 1.266 + 1.326 1.340 1.377 1.379 1.407 1.428 1.468 1.530 + 1.550 1.568 1.607 1.665 1.682 1.734 1.820 1.866 + 2.230 2.302 2.324 2.354 2.411 2.437 2.485 2.546 + 2.570 2.637 2.671 2.754 2.807 2.815 2.836 2.850 + 2.893 2.904 2.959 2.978 2.989 3.018 3.062 3.077 + 3.088 3.112 3.141 3.158 3.215 3.260 3.286 3.315 + 3.343 3.368 3.379 3.397 3.420 3.447 3.473 3.491 + 3.499 3.508 3.546 3.608 3.654 3.679 3.734 3.758 + 3.768 3.802 3.803 3.828 3.841 3.865 3.895 3.927 + 3.956 3.969 4.008 4.017 4.046 4.086 4.106 4.122 + 4.146 4.166 4.192 4.256 4.282 4.311 4.329 4.367 + 4.428 4.453 4.508 4.643 4.693 4.774 4.799 4.821 + 4.828 4.846 4.910 4.932 5.010 5.042 5.064 5.146 + 5.217 5.273 5.302 5.328 5.349 5.369 5.393 5.480 + 5.488 5.539 5.664 5.745 5.785 5.801 5.846 5.890 + 5.980 6.089 6.132 6.731 12.175 12.925 13.460 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331770 0.000000 + 2 C -0.097189 0.000000 + 3 N -0.418929 0.000000 + 4 H 0.102355 0.000000 + 5 H 0.120259 0.000000 + 6 H 0.097983 0.000000 + 7 H 0.104308 0.000000 + 8 H 0.084102 0.000000 + 9 H 0.167604 0.000000 + 10 H 0.171277 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0463 Y 0.2183 Z 1.2252 + Tot 1.2453 + Quadrupole Moments (Debye-Ang) + XX -19.7540 XY -0.2401 YY -20.0170 + XZ -1.8179 YZ -1.2962 ZZ -22.1475 + Octopole Moments (Debye-Ang^2) + XXX -11.4380 XXY 2.6636 XYY -2.7542 + YYY 1.5389 XXZ 3.8956 XYZ 1.3121 + YYZ 2.3384 XZZ -0.2842 YZZ 1.5649 + ZZZ 4.7640 + Hexadecapole Moments (Debye-Ang^3) + XXXX -163.4586 XXXY -0.8898 XXYY -38.9801 + XYYY 0.5493 YYYY -60.6204 XXXZ -1.1800 + XXYZ -2.5291 XYYZ -0.1938 YYYZ -5.8445 + XXZZ -39.0706 XYZZ -2.0021 YYZZ -16.8645 + XZZZ -0.0210 YZZZ -3.1948 ZZZZ -40.8910 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005670 -0.0020779 -0.0002078 0.0000225 0.0000732 0.0000069 + 2 0.0004152 -0.0004827 0.0003506 -0.0000668 -0.0001312 0.0000254 + 3 -0.0000520 0.0000668 0.0014883 -0.0000942 0.0000143 0.0000764 + 7 8 9 10 + 1 0.0013380 0.0002906 0.0004862 0.0006354 + 2 -0.0001329 0.0002148 0.0000420 -0.0002345 + 3 -0.0005331 0.0003600 -0.0012101 -0.0001164 + Max gradient component = 2.078E-03 + RMS gradient = 6.325E-04 + Gradient time: CPU 6.02 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2869457235 -0.2384552379 -0.1583827165 + 2 C -0.0221203641 0.4891324441 0.0908930738 + 3 N -1.1437888201 -0.3982480279 -0.2017204494 + 4 H 2.1376350062 0.4302107158 -0.0377923234 + 5 H 1.3022617997 -0.6488038254 -1.1670615454 + 6 H 1.4098602444 -1.0642840410 0.5444027542 + 7 H -0.0792094977 1.3463959465 -0.5817041100 + 8 H -0.0260692892 0.8836539502 1.1151754819 + 9 H -1.0420100407 -1.2667741434 0.3085997544 + 10 H -2.0195079088 0.0155697518 0.0879478209 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152472064 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -70.000 -70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013992 0.045279 0.074195 0.081301 0.082976 0.083810 + 0.107289 0.134025 0.159751 0.159983 0.160000 0.163813 + 0.167205 0.234991 0.331409 0.342499 0.347040 0.348206 + 0.349087 0.350304 0.375369 0.454328 0.458092 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00008375 + Step Taken. Stepsize is 0.065595 + + Maximum Tolerance Cnvgd? + Gradient 0.001301 0.000300 NO + Displacement 0.034890 0.001200 NO + Energy change -0.000089 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.058834 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2902799309 -0.2380954614 -0.1597985631 + 2 C -0.0218069561 0.4865268687 0.0914031416 + 3 N -1.1432335255 -0.4020552060 -0.2076537075 + 4 H 2.1385470962 0.4327215187 -0.0337590047 + 5 H 1.3062280721 -0.6418446197 -1.1710120987 + 6 H 1.4145467455 -1.0678239774 0.5380820967 + 7 H -0.0814444529 1.3416327880 -0.5830140959 + 8 H -0.0292181690 0.8765499404 1.1163020117 + 9 H -1.0524723500 -1.2577706281 0.3282402046 + 10 H -2.0174295381 0.0185563097 0.0815677558 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2360075899 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519787 + N ( 3) 2.439500 1.461715 + H ( 4) 1.088778 2.164646 3.390749 + H ( 5) 1.088954 2.151881 2.642995 1.772228 + H ( 6) 1.091297 2.163017 2.746199 1.761481 1.764708 + H ( 7) 2.134545 1.090688 2.075750 2.460927 2.491096 3.049644 + H ( 8) 2.147543 1.096627 2.151446 2.493758 3.052989 2.489856 + H ( 9) 2.601232 2.039837 1.013740 3.629244 2.861921 2.483203 + H ( 10) 3.326420 2.049781 1.012315 4.178154 3.612726 3.628648 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.762585 + H ( 9) 2.920647 2.494677 + H ( 10) 2.437260 2.399961 1.618950 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.22E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0936183737 3.50E-02 + 2 -134.9351958916 1.35E-02 + 3 -135.0996811577 4.02E-03 + 4 -135.1211789384 2.94E-03 + 5 -135.1522290345 2.78E-04 + 6 -135.1525040806 6.52E-05 + 7 -135.1525213837 1.30E-05 + 8 -135.1525221170 2.15E-06 + 9 -135.1525221357 7.70E-07 + 10 -135.1525221382 2.26E-07 + 11 -135.1525221385 3.20E-08 + 12 -135.1525221383 5.22E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.29 s wall 25.73 s + SCF energy in the final basis set = -135.1525221383 + Total energy in the final basis set = -135.1525221383 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.521 -0.984 -0.824 -0.687 -0.556 -0.535 + -0.492 -0.431 -0.420 -0.407 -0.305 + -- Virtual -- + 0.068 0.102 0.111 0.133 0.147 0.161 0.174 0.221 + 0.246 0.296 0.310 0.349 0.369 0.383 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.590 0.619 0.643 0.684 0.728 0.802 0.842 0.854 + 0.891 0.946 0.972 1.004 1.012 1.061 1.094 1.105 + 1.119 1.161 1.174 1.192 1.210 1.223 1.257 1.267 + 1.326 1.340 1.377 1.380 1.406 1.427 1.468 1.530 + 1.549 1.569 1.607 1.667 1.678 1.731 1.818 1.866 + 2.230 2.303 2.322 2.354 2.410 2.436 2.484 2.545 + 2.571 2.637 2.670 2.755 2.806 2.814 2.836 2.849 + 2.894 2.900 2.959 2.972 2.988 3.018 3.063 3.077 + 3.088 3.113 3.141 3.158 3.215 3.259 3.288 3.314 + 3.342 3.366 3.381 3.399 3.421 3.447 3.473 3.492 + 3.498 3.507 3.541 3.607 3.652 3.679 3.734 3.756 + 3.767 3.800 3.804 3.829 3.839 3.863 3.894 3.927 + 3.955 3.968 4.009 4.014 4.044 4.083 4.105 4.115 + 4.146 4.165 4.192 4.256 4.282 4.315 4.327 4.362 + 4.427 4.461 4.509 4.646 4.697 4.774 4.799 4.819 + 4.829 4.844 4.908 4.936 5.011 5.041 5.061 5.144 + 5.214 5.271 5.301 5.326 5.348 5.373 5.391 5.478 + 5.490 5.545 5.648 5.741 5.788 5.800 5.842 5.884 + 5.977 6.080 6.128 6.737 12.161 12.896 13.451 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.521 -0.984 -0.824 -0.687 -0.556 -0.535 + -0.492 -0.431 -0.420 -0.407 -0.305 + -- Virtual -- + 0.068 0.102 0.111 0.133 0.147 0.161 0.174 0.221 + 0.246 0.296 0.310 0.349 0.369 0.383 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.590 0.619 0.643 0.684 0.728 0.802 0.842 0.854 + 0.891 0.946 0.972 1.004 1.012 1.061 1.094 1.105 + 1.119 1.161 1.174 1.192 1.210 1.223 1.257 1.267 + 1.326 1.340 1.377 1.380 1.406 1.427 1.468 1.530 + 1.549 1.569 1.607 1.667 1.678 1.731 1.818 1.866 + 2.230 2.303 2.322 2.354 2.410 2.436 2.484 2.545 + 2.571 2.637 2.670 2.755 2.806 2.814 2.836 2.849 + 2.894 2.900 2.959 2.972 2.988 3.018 3.063 3.077 + 3.088 3.113 3.141 3.158 3.215 3.259 3.288 3.314 + 3.342 3.366 3.381 3.399 3.421 3.447 3.473 3.492 + 3.498 3.507 3.541 3.607 3.652 3.679 3.734 3.756 + 3.767 3.800 3.804 3.829 3.839 3.863 3.894 3.927 + 3.955 3.968 4.009 4.014 4.044 4.083 4.105 4.115 + 4.146 4.165 4.192 4.256 4.282 4.315 4.327 4.362 + 4.427 4.461 4.509 4.646 4.697 4.774 4.799 4.819 + 4.829 4.844 4.908 4.936 5.011 5.041 5.061 5.144 + 5.214 5.271 5.301 5.326 5.348 5.373 5.391 5.478 + 5.490 5.545 5.648 5.741 5.788 5.800 5.842 5.884 + 5.977 6.080 6.128 6.737 12.161 12.896 13.451 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330944 0.000000 + 2 C -0.100230 0.000000 + 3 N -0.415782 0.000000 + 4 H 0.102167 0.000000 + 5 H 0.120385 0.000000 + 6 H 0.098142 0.000000 + 7 H 0.105202 0.000000 + 8 H 0.085298 0.000000 + 9 H 0.165947 0.000000 + 10 H 0.169815 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0510 Y 0.2488 Z 1.2542 + Tot 1.2797 + Quadrupole Moments (Debye-Ang) + XX -19.7666 XY -0.2643 YY -20.0845 + XZ -1.8442 YZ -1.3485 ZZ -22.1125 + Octopole Moments (Debye-Ang^2) + XXX -11.4609 XXY 2.7007 XYY -2.7156 + YYY 1.7329 XXZ 3.9571 XYZ 1.3787 + YYZ 2.4307 XZZ -0.3255 YZZ 1.6015 + ZZZ 4.8915 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.2117 XXXY -0.9702 XXYY -39.0530 + XYYY 0.3791 YYYY -60.6545 XXXZ -1.1677 + XXYZ -2.6020 XYYZ -0.2583 YYYZ -5.9259 + XXZZ -39.1419 XYZZ -2.0098 YYZZ -16.8421 + XZZZ -0.1001 YZZZ -3.2336 ZZZZ -40.9819 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002044 -0.0023130 0.0005276 0.0000026 -0.0000767 0.0000887 + 2 -0.0000077 0.0006729 0.0009214 -0.0000002 -0.0000865 -0.0000004 + 3 -0.0002613 0.0014355 -0.0010154 -0.0000128 0.0000179 0.0000599 + 7 8 9 10 + 1 0.0010979 0.0002842 -0.0000295 0.0002139 + 2 -0.0006812 -0.0002432 -0.0000710 -0.0005040 + 3 -0.0009205 0.0001202 -0.0002910 0.0008676 + Max gradient component = 2.313E-03 + RMS gradient = 6.824E-04 + Gradient time: CPU 6.04 s wall 6.62 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2902799309 -0.2380954614 -0.1597985631 + 2 C -0.0218069561 0.4865268687 0.0914031416 + 3 N -1.1432335255 -0.4020552060 -0.2076537075 + 4 H 2.1385470962 0.4327215187 -0.0337590047 + 5 H 1.3062280721 -0.6418446197 -1.1710120987 + 6 H 1.4145467455 -1.0678239774 0.5380820967 + 7 H -0.0814444529 1.3416327880 -0.5830140959 + 8 H -0.0292181690 0.8765499404 1.1163020117 + 9 H -1.0524723500 -1.2577706281 0.3282402046 + 10 H -2.0174295381 0.0185563097 0.0815677558 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152522138 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -70.000 -70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013539 0.045518 0.071457 0.077544 0.082973 0.083816 + 0.097658 0.134170 0.159709 0.159999 0.160349 0.164591 + 0.167030 0.233692 0.331484 0.340780 0.346961 0.347501 + 0.348969 0.349919 0.376695 0.454983 0.458501 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001277 + Step Taken. Stepsize is 0.017652 + + Maximum Tolerance Cnvgd? + Gradient 0.000508 0.000300 NO + Displacement 0.008896 0.001200 NO + Energy change -0.000050 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.016467 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2911315239 -0.2382597883 -0.1601414709 + 2 C -0.0209266879 0.4860425714 0.0901436779 + 3 N -1.1434442254 -0.4032870762 -0.2095401392 + 4 H 2.1393016263 0.4321213601 -0.0313952111 + 5 H 1.3086204438 -0.6397479284 -1.1722099157 + 6 H 1.4135763521 -1.0694922362 0.5361680973 + 7 H -0.0834072838 1.3416733608 -0.5833026652 + 8 H -0.0312545480 0.8756418792 1.1150046536 + 9 H -1.0533214637 -1.2553113098 0.3328893077 + 10 H -2.0162788843 0.0190167003 0.0827414062 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2172862467 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519458 + N ( 3) 2.440662 1.463135 + H ( 4) 1.088751 2.164316 3.392059 + H ( 5) 1.088936 2.151427 2.644857 1.772115 + H ( 6) 1.091232 2.162504 2.745590 1.761718 1.764724 + H ( 7) 2.136495 1.090659 2.075636 2.464208 2.492104 3.050884 + H ( 8) 2.148367 1.096464 2.151056 2.494445 3.053362 2.491212 + H ( 9) 2.602678 2.038891 1.014050 3.629459 2.867579 2.482224 + H ( 10) 3.326281 2.049292 1.012724 4.177623 3.614392 3.626893 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.761861 + H ( 9) 2.919670 2.489435 + H ( 10) 2.434960 2.395766 1.616717 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0922251397 3.50E-02 + 2 -134.9350435146 1.35E-02 + 3 -135.0996699413 4.02E-03 + 4 -135.1211727869 2.94E-03 + 5 -135.1522341364 2.79E-04 + 6 -135.1525121418 6.54E-05 + 7 -135.1525295461 1.31E-05 + 8 -135.1525302841 2.16E-06 + 9 -135.1525303030 7.78E-07 + 10 -135.1525303055 2.26E-07 + 11 -135.1525303058 3.20E-08 + 12 -135.1525303056 5.24E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.44 s wall 25.64 s + SCF energy in the final basis set = -135.1525303056 + Total energy in the final basis set = -135.1525303056 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.521 -0.984 -0.824 -0.687 -0.556 -0.535 + -0.492 -0.431 -0.420 -0.407 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.174 0.221 + 0.245 0.296 0.309 0.349 0.369 0.383 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.590 0.619 0.642 0.684 0.728 0.800 0.841 0.855 + 0.891 0.946 0.972 1.004 1.012 1.061 1.094 1.105 + 1.119 1.161 1.174 1.192 1.210 1.223 1.258 1.267 + 1.325 1.340 1.376 1.381 1.406 1.427 1.468 1.530 + 1.549 1.570 1.607 1.667 1.677 1.731 1.817 1.866 + 2.230 2.303 2.322 2.354 2.410 2.435 2.484 2.544 + 2.572 2.637 2.670 2.754 2.805 2.814 2.836 2.848 + 2.894 2.899 2.960 2.971 2.988 3.019 3.063 3.076 + 3.089 3.113 3.141 3.158 3.216 3.259 3.288 3.313 + 3.342 3.366 3.382 3.400 3.422 3.446 3.473 3.492 + 3.498 3.507 3.540 3.605 3.651 3.679 3.733 3.755 + 3.767 3.799 3.804 3.830 3.838 3.863 3.893 3.928 + 3.955 3.969 4.010 4.013 4.044 4.082 4.104 4.114 + 4.145 4.165 4.192 4.256 4.282 4.316 4.327 4.361 + 4.426 4.464 4.508 4.646 4.698 4.773 4.800 4.818 + 4.829 4.845 4.907 4.937 5.011 5.040 5.060 5.143 + 5.213 5.271 5.300 5.324 5.348 5.372 5.391 5.476 + 5.491 5.547 5.644 5.740 5.790 5.800 5.842 5.883 + 5.976 6.077 6.126 6.738 12.154 12.880 13.452 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.521 -0.984 -0.824 -0.687 -0.556 -0.535 + -0.492 -0.431 -0.420 -0.407 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.174 0.221 + 0.245 0.296 0.309 0.349 0.369 0.383 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.590 0.619 0.642 0.684 0.728 0.800 0.841 0.855 + 0.891 0.946 0.972 1.004 1.012 1.061 1.094 1.105 + 1.119 1.161 1.174 1.192 1.210 1.223 1.258 1.267 + 1.325 1.340 1.376 1.381 1.406 1.427 1.468 1.530 + 1.549 1.570 1.607 1.667 1.677 1.731 1.817 1.866 + 2.230 2.303 2.322 2.354 2.410 2.435 2.484 2.544 + 2.572 2.637 2.670 2.754 2.805 2.814 2.836 2.848 + 2.894 2.899 2.960 2.971 2.988 3.019 3.063 3.076 + 3.089 3.113 3.141 3.158 3.216 3.259 3.288 3.313 + 3.342 3.366 3.382 3.400 3.422 3.446 3.473 3.492 + 3.498 3.507 3.540 3.605 3.651 3.679 3.733 3.755 + 3.767 3.799 3.804 3.830 3.838 3.863 3.893 3.928 + 3.955 3.969 4.010 4.013 4.044 4.082 4.104 4.114 + 4.145 4.165 4.192 4.256 4.282 4.316 4.327 4.361 + 4.426 4.464 4.508 4.646 4.698 4.773 4.800 4.818 + 4.829 4.845 4.907 4.937 5.011 5.040 5.060 5.143 + 5.213 5.271 5.300 5.324 5.348 5.372 5.391 5.476 + 5.491 5.547 5.644 5.740 5.790 5.800 5.842 5.883 + 5.976 6.077 6.126 6.738 12.154 12.880 13.452 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330541 0.000000 + 2 C -0.101095 0.000000 + 3 N -0.415066 0.000000 + 4 H 0.102188 0.000000 + 5 H 0.120445 0.000000 + 6 H 0.098140 0.000000 + 7 H 0.105472 0.000000 + 8 H 0.085646 0.000000 + 9 H 0.165431 0.000000 + 10 H 0.169381 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0453 Y 0.2583 Z 1.2651 + Tot 1.2920 + Quadrupole Moments (Debye-Ang) + XX -19.7779 XY -0.2797 YY -20.0997 + XZ -1.8619 YZ -1.3601 ZZ -22.1060 + Octopole Moments (Debye-Ang^2) + XXX -11.4239 XXY 2.7222 XYY -2.7014 + YYY 1.7977 XXZ 3.9994 XYZ 1.3963 + YYZ 2.4642 XZZ -0.3341 YZZ 1.6114 + ZZZ 4.9464 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.4337 XXXY -1.0024 XXYY -39.0933 + XYYY 0.3172 YYYY -60.6875 XXXZ -1.2145 + XXYZ -2.6129 XYYZ -0.2725 YYYZ -5.9372 + XXZZ -39.1535 XYZZ -2.0161 YYZZ -16.8424 + XZZZ -0.1318 YZZZ -3.2363 ZZZZ -40.9931 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002402 -0.0013826 0.0002976 -0.0000161 -0.0000922 0.0000636 + 2 -0.0001293 0.0007810 0.0007880 0.0000011 -0.0000506 0.0000101 + 3 -0.0001465 0.0014764 -0.0017122 -0.0000260 0.0000188 0.0000355 + 7 8 9 10 + 1 0.0008046 0.0000816 -0.0000920 0.0000952 + 2 -0.0006231 -0.0002279 -0.0000160 -0.0005333 + 3 -0.0008137 0.0000449 -0.0000457 0.0011685 + Max gradient component = 1.712E-03 + RMS gradient = 6.294E-04 + Gradient time: CPU 6.08 s wall 6.67 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2911315239 -0.2382597883 -0.1601414709 + 2 C -0.0209266879 0.4860425714 0.0901436779 + 3 N -1.1434442254 -0.4032870762 -0.2095401392 + 4 H 2.1393016263 0.4321213601 -0.0313952111 + 5 H 1.3086204438 -0.6397479284 -1.1722099157 + 6 H 1.4135763521 -1.0694922362 0.5361680973 + 7 H -0.0834072838 1.3416733608 -0.5833026652 + 8 H -0.0312545480 0.8756418792 1.1150046536 + 9 H -1.0533214637 -1.2553113098 0.3328893077 + 10 H -2.0162788843 0.0190167003 0.0827414062 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152530306 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -70.000 -70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014371 0.036228 0.065226 0.076398 0.082968 0.083812 + 0.097867 0.134409 0.159610 0.159997 0.160299 0.162188 + 0.166083 0.233962 0.333494 0.341744 0.346321 0.347163 + 0.348951 0.349655 0.360956 0.454815 0.460515 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000312 + Step Taken. Stepsize is 0.008679 + + Maximum Tolerance Cnvgd? + Gradient 0.000220 0.000300 YES + Displacement 0.005544 0.001200 NO + Energy change -0.000008 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009251 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2910977024 -0.2382988670 -0.1602175018 + 2 C -0.0204495296 0.4860820942 0.0891424817 + 3 N -1.1436478618 -0.4037983113 -0.2097517249 + 4 H 2.1397133827 0.4311674508 -0.0296664755 + 5 H 1.3100308584 -0.6385666521 -1.1727698607 + 6 H 1.4116806674 -1.0705431533 0.5351619671 + 7 H -0.0842380677 1.3421326359 -0.5836902373 + 8 H -0.0320530795 0.8763678778 1.1137999508 + 9 H -1.0523235650 -1.2549207118 0.3340072081 + 10 H -2.0158136541 0.0187751697 0.0843419331 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2139784802 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518902 + N ( 3) 2.440867 1.463830 + H ( 4) 1.088750 2.164125 3.392648 + H ( 5) 1.088961 2.151148 2.646329 1.771832 + H ( 6) 1.091203 2.161715 2.743929 1.761873 1.764644 + H ( 7) 2.137438 1.090686 2.076163 2.466325 2.492824 3.051329 + H ( 8) 2.148565 1.096531 2.150874 2.494452 3.053624 2.491917 + H ( 9) 2.601807 2.038581 1.014112 3.628257 2.868970 2.479067 + H ( 10) 3.325892 2.049360 1.012785 4.177496 3.615753 3.624579 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.761003 + H ( 9) 2.919597 2.488256 + H ( 10) 2.434857 2.393858 1.616461 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0919508818 3.49E-02 + 2 -134.9350180884 1.34E-02 + 3 -135.0996720996 4.02E-03 + 4 -135.1211738548 2.94E-03 + 5 -135.1522353999 2.80E-04 + 6 -135.1525141048 6.55E-05 + 7 -135.1525315487 1.31E-05 + 8 -135.1525322875 2.16E-06 + 9 -135.1525323064 7.80E-07 + 10 -135.1525323090 2.26E-07 + 11 -135.1525323093 3.20E-08 + 12 -135.1525323091 5.24E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.35 s wall 25.57 s + SCF energy in the final basis set = -135.1525323091 + Total energy in the final basis set = -135.1525323091 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.522 -0.984 -0.824 -0.687 -0.556 -0.534 + -0.492 -0.431 -0.420 -0.407 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.174 0.221 + 0.245 0.296 0.309 0.349 0.369 0.383 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.590 0.619 0.642 0.684 0.728 0.800 0.841 0.855 + 0.891 0.946 0.972 1.004 1.013 1.062 1.094 1.105 + 1.119 1.161 1.174 1.192 1.210 1.223 1.257 1.267 + 1.325 1.340 1.376 1.381 1.406 1.427 1.468 1.529 + 1.549 1.570 1.608 1.667 1.677 1.731 1.817 1.865 + 2.230 2.303 2.322 2.354 2.410 2.436 2.484 2.544 + 2.572 2.637 2.670 2.754 2.805 2.814 2.836 2.848 + 2.894 2.899 2.960 2.970 2.988 3.019 3.063 3.076 + 3.089 3.112 3.141 3.158 3.216 3.259 3.288 3.312 + 3.342 3.366 3.382 3.400 3.421 3.446 3.473 3.492 + 3.498 3.506 3.540 3.605 3.650 3.679 3.733 3.755 + 3.767 3.799 3.804 3.831 3.837 3.863 3.893 3.928 + 3.955 3.969 4.011 4.013 4.044 4.082 4.104 4.114 + 4.145 4.165 4.192 4.257 4.282 4.316 4.327 4.361 + 4.426 4.464 4.508 4.646 4.698 4.773 4.800 4.818 + 4.829 4.845 4.907 4.938 5.011 5.040 5.060 5.143 + 5.213 5.271 5.301 5.324 5.348 5.371 5.391 5.476 + 5.492 5.547 5.643 5.740 5.790 5.801 5.842 5.882 + 5.975 6.076 6.126 6.739 12.152 12.874 13.454 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.522 -0.984 -0.824 -0.687 -0.556 -0.534 + -0.492 -0.431 -0.420 -0.407 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.174 0.221 + 0.245 0.296 0.309 0.349 0.369 0.383 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.590 0.619 0.642 0.684 0.728 0.800 0.841 0.855 + 0.891 0.946 0.972 1.004 1.013 1.062 1.094 1.105 + 1.119 1.161 1.174 1.192 1.210 1.223 1.257 1.267 + 1.325 1.340 1.376 1.381 1.406 1.427 1.468 1.529 + 1.549 1.570 1.608 1.667 1.677 1.731 1.817 1.865 + 2.230 2.303 2.322 2.354 2.410 2.436 2.484 2.544 + 2.572 2.637 2.670 2.754 2.805 2.814 2.836 2.848 + 2.894 2.899 2.960 2.970 2.988 3.019 3.063 3.076 + 3.089 3.112 3.141 3.158 3.216 3.259 3.288 3.312 + 3.342 3.366 3.382 3.400 3.421 3.446 3.473 3.492 + 3.498 3.506 3.540 3.605 3.650 3.679 3.733 3.755 + 3.767 3.799 3.804 3.831 3.837 3.863 3.893 3.928 + 3.955 3.969 4.011 4.013 4.044 4.082 4.104 4.114 + 4.145 4.165 4.192 4.257 4.282 4.316 4.327 4.361 + 4.426 4.464 4.508 4.646 4.698 4.773 4.800 4.818 + 4.829 4.845 4.907 4.938 5.011 5.040 5.060 5.143 + 5.213 5.271 5.301 5.324 5.348 5.371 5.391 5.476 + 5.492 5.547 5.643 5.740 5.790 5.801 5.842 5.882 + 5.975 6.076 6.126 6.739 12.152 12.874 13.454 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330354 0.000000 + 2 C -0.101238 0.000000 + 3 N -0.414992 0.000000 + 4 H 0.102213 0.000000 + 5 H 0.120473 0.000000 + 6 H 0.098067 0.000000 + 7 H 0.105536 0.000000 + 8 H 0.085690 0.000000 + 9 H 0.165306 0.000000 + 10 H 0.169299 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0409 Y 0.2609 Z 1.2682 + Tot 1.2954 + Quadrupole Moments (Debye-Ang) + XX -19.7834 XY -0.2869 YY -20.1019 + XZ -1.8699 YZ -1.3621 ZZ -22.1053 + Octopole Moments (Debye-Ang^2) + XXX -11.3941 XXY 2.7326 XYY -2.6954 + YYY 1.8157 XXZ 4.0168 XYZ 1.4010 + YYZ 2.4763 XZZ -0.3345 YZZ 1.6142 + ZZZ 4.9616 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.4563 XXXY -1.0226 XXYY -39.1116 + XYYY 0.2900 YYYY -60.7109 XXXZ -1.2373 + XXYZ -2.6084 XYYZ -0.2728 YYYZ -5.9335 + XXZZ -39.1464 XYZZ -2.0201 YYZZ -16.8459 + XZZZ -0.1355 YZZZ -3.2299 ZZZZ -40.9840 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000707 -0.0007348 0.0000066 -0.0000009 -0.0000679 0.0000256 + 2 -0.0000805 0.0006624 0.0006201 -0.0000126 -0.0000345 0.0000196 + 3 -0.0000261 0.0013022 -0.0018232 -0.0000536 0.0000099 0.0000165 + 7 8 9 10 + 1 0.0006908 -0.0000332 -0.0000488 0.0000919 + 2 -0.0005206 -0.0001426 0.0000079 -0.0005191 + 3 -0.0006908 0.0000464 -0.0000020 0.0012208 + Max gradient component = 1.823E-03 + RMS gradient = 5.605E-04 + Gradient time: CPU 6.10 s wall 6.54 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2910977024 -0.2382988670 -0.1602175018 + 2 C -0.0204495296 0.4860820942 0.0891424817 + 3 N -1.1436478618 -0.4037983113 -0.2097517249 + 4 H 2.1397133827 0.4311674508 -0.0296664755 + 5 H 1.3100308584 -0.6385666521 -1.1727698607 + 6 H 1.4116806674 -1.0705431533 0.5351619671 + 7 H -0.0842380677 1.3421326359 -0.5836902373 + 8 H -0.0320530795 0.8763678778 1.1137999508 + 9 H -1.0523235650 -1.2549207118 0.3340072081 + 10 H -2.0158136541 0.0187751697 0.0843419331 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152532309 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -70.000 -70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013706 0.020259 0.074804 0.080278 0.082959 0.083786 + 0.105843 0.134177 0.158764 0.159953 0.160122 0.163495 + 0.166803 0.234748 0.331147 0.342759 0.347067 0.348070 + 0.349149 0.350264 0.368769 0.454739 0.458593 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000126 + Step Taken. Stepsize is 0.007756 + + Maximum Tolerance Cnvgd? + Gradient 0.000127 0.000300 YES + Displacement 0.005734 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007829 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2909277184 -0.2382727398 -0.1602818640 + 2 C -0.0203434366 0.4861529090 0.0885637154 + 3 N -1.1436894330 -0.4041932162 -0.2094179257 + 4 H 2.1398352278 0.4304718098 -0.0279157245 + 5 H 1.3111360632 -0.6372142436 -1.1733643741 + 6 H 1.4101370851 -1.0716363609 0.5340033693 + 7 H -0.0845732092 1.3420919296 -0.5844054558 + 8 H -0.0322182537 0.8772931044 1.1129588752 + 9 H -1.0516102703 -1.2547939829 0.3350312965 + 10 H -2.0156046383 0.0184983234 0.0851858282 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2152096934 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518601 + N ( 3) 2.440759 1.464041 + H ( 4) 1.088753 2.164033 3.392808 + H ( 5) 1.088990 2.151105 2.647576 1.771651 + H ( 6) 1.091209 2.161342 2.742296 1.761971 1.764548 + H ( 7) 2.137624 1.090708 2.076501 2.467534 2.492495 3.051406 + H ( 8) 2.148568 1.096593 2.150873 2.493804 3.053786 2.492770 + H ( 9) 2.601180 2.038419 1.014113 3.627282 2.870406 2.476557 + H ( 10) 3.325559 2.049336 1.012766 4.177343 3.616782 3.622918 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760632 + H ( 9) 2.919647 2.487997 + H ( 10) 2.434981 2.393255 1.616472 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0920194654 3.49E-02 + 2 -134.9350239638 1.34E-02 + 3 -135.0996753769 4.02E-03 + 4 -135.1211755858 2.94E-03 + 5 -135.1522364256 2.80E-04 + 6 -135.1525151202 6.55E-05 + 7 -135.1525325773 1.31E-05 + 8 -135.1525333163 2.16E-06 + 9 -135.1525333352 7.80E-07 + 10 -135.1525333378 2.25E-07 + 11 -135.1525333381 3.19E-08 + 12 -135.1525333379 5.23E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.18 s wall 25.66 s + SCF energy in the final basis set = -135.1525333379 + Total energy in the final basis set = -135.1525333379 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.555 -10.522 -0.984 -0.824 -0.687 -0.556 -0.534 + -0.492 -0.431 -0.420 -0.407 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.174 0.221 + 0.246 0.296 0.309 0.349 0.369 0.383 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.591 0.619 0.642 0.684 0.728 0.800 0.841 0.855 + 0.891 0.946 0.972 1.004 1.013 1.062 1.094 1.105 + 1.119 1.162 1.174 1.192 1.210 1.222 1.257 1.267 + 1.325 1.340 1.376 1.381 1.406 1.427 1.468 1.530 + 1.549 1.570 1.608 1.667 1.677 1.731 1.818 1.865 + 2.230 2.303 2.323 2.354 2.410 2.436 2.484 2.544 + 2.572 2.637 2.670 2.754 2.805 2.814 2.836 2.848 + 2.894 2.899 2.960 2.970 2.988 3.019 3.063 3.076 + 3.089 3.112 3.141 3.159 3.216 3.259 3.288 3.312 + 3.342 3.366 3.382 3.400 3.421 3.446 3.473 3.492 + 3.498 3.506 3.540 3.605 3.650 3.679 3.733 3.755 + 3.767 3.799 3.804 3.831 3.837 3.863 3.892 3.928 + 3.955 3.969 4.011 4.013 4.043 4.082 4.104 4.114 + 4.145 4.165 4.192 4.257 4.282 4.316 4.327 4.361 + 4.426 4.465 4.508 4.646 4.698 4.773 4.800 4.818 + 4.829 4.846 4.906 4.938 5.011 5.040 5.060 5.143 + 5.213 5.271 5.301 5.324 5.347 5.371 5.391 5.476 + 5.492 5.547 5.643 5.740 5.790 5.801 5.842 5.882 + 5.975 6.076 6.125 6.738 12.151 12.873 13.454 + + Beta MOs + -- Occupied -- +-14.719 -10.555 -10.522 -0.984 -0.824 -0.687 -0.556 -0.534 + -0.492 -0.431 -0.420 -0.407 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.174 0.221 + 0.246 0.296 0.309 0.349 0.369 0.383 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.591 0.619 0.642 0.684 0.728 0.800 0.841 0.855 + 0.891 0.946 0.972 1.004 1.013 1.062 1.094 1.105 + 1.119 1.162 1.174 1.192 1.210 1.222 1.257 1.267 + 1.325 1.340 1.376 1.381 1.406 1.427 1.468 1.530 + 1.549 1.570 1.608 1.667 1.677 1.731 1.818 1.865 + 2.230 2.303 2.323 2.354 2.410 2.436 2.484 2.544 + 2.572 2.637 2.670 2.754 2.805 2.814 2.836 2.848 + 2.894 2.899 2.960 2.970 2.988 3.019 3.063 3.076 + 3.089 3.112 3.141 3.159 3.216 3.259 3.288 3.312 + 3.342 3.366 3.382 3.400 3.421 3.446 3.473 3.492 + 3.498 3.506 3.540 3.605 3.650 3.679 3.733 3.755 + 3.767 3.799 3.804 3.831 3.837 3.863 3.892 3.928 + 3.955 3.969 4.011 4.013 4.043 4.082 4.104 4.114 + 4.145 4.165 4.192 4.257 4.282 4.316 4.327 4.361 + 4.426 4.465 4.508 4.646 4.698 4.773 4.800 4.818 + 4.829 4.846 4.906 4.938 5.011 5.040 5.060 5.143 + 5.213 5.271 5.301 5.324 5.347 5.371 5.391 5.476 + 5.492 5.547 5.643 5.740 5.790 5.801 5.842 5.882 + 5.975 6.076 6.125 6.738 12.151 12.873 13.454 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330240 0.000000 + 2 C -0.101237 0.000000 + 3 N -0.414965 0.000000 + 4 H 0.102209 0.000000 + 5 H 0.120494 0.000000 + 6 H 0.097978 0.000000 + 7 H 0.105557 0.000000 + 8 H 0.085659 0.000000 + 9 H 0.165265 0.000000 + 10 H 0.169282 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0392 Y 0.2623 Z 1.2688 + Tot 1.2963 + Quadrupole Moments (Debye-Ang) + XX -19.7857 XY -0.2904 YY -20.1034 + XZ -1.8726 YZ -1.3637 ZZ -22.1037 + Octopole Moments (Debye-Ang^2) + XXX -11.3803 XXY 2.7377 XYY -2.6911 + YYY 1.8231 XXZ 4.0219 XYZ 1.4045 + YYZ 2.4828 XZZ -0.3354 YZZ 1.6163 + ZZZ 4.9606 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.4394 XXXY -1.0377 XXYY -39.1201 + XYYY 0.2728 YYYY -60.7299 XXXZ -1.2341 + XXYZ -2.6024 XYYZ -0.2699 YYYZ -5.9294 + XXZZ -39.1355 XYZZ -2.0209 YYZZ -16.8479 + XZZZ -0.1268 YZZZ -3.2225 ZZZZ -40.9717 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000601 -0.0005039 -0.0001183 0.0000117 -0.0000433 0.0000089 + 2 -0.0000189 0.0005804 0.0005345 -0.0000238 -0.0000312 0.0000120 + 3 0.0000357 0.0012126 -0.0018208 -0.0000676 -0.0000011 0.0000017 + 7 8 9 10 + 1 0.0006723 -0.0000660 -0.0000211 0.0001196 + 2 -0.0004738 -0.0000886 0.0000201 -0.0005108 + 3 -0.0006423 0.0000589 -0.0000012 0.0012241 + Max gradient component = 1.821E-03 + RMS gradient = 5.344E-04 + Gradient time: CPU 6.11 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2909277184 -0.2382727398 -0.1602818640 + 2 C -0.0203434366 0.4861529090 0.0885637154 + 3 N -1.1436894330 -0.4041932162 -0.2094179257 + 4 H 2.1398352278 0.4304718098 -0.0279157245 + 5 H 1.3111360632 -0.6372142436 -1.1733643741 + 6 H 1.4101370851 -1.0716363609 0.5340033693 + 7 H -0.0845732092 1.3420919296 -0.5844054558 + 8 H -0.0322182537 0.8772931044 1.1129588752 + 9 H -1.0516102703 -1.2547939829 0.3350312965 + 10 H -2.0156046383 0.0184983234 0.0851858282 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152533338 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -70.000 -70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.005354 0.015593 0.075055 0.082581 0.083468 0.084487 + 0.102505 0.134716 0.159611 0.159977 0.161421 0.165403 + 0.173070 0.234182 0.333798 0.341615 0.347009 0.347747 + 0.349002 0.350075 0.411425 0.454965 0.465530 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000302 + Step Taken. Stepsize is 0.022457 + + Maximum Tolerance Cnvgd? + Gradient 0.000125 0.000300 YES + Displacement 0.016329 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.021730 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2906183896 -0.2381883758 -0.1605115967 + 2 C -0.0203468652 0.4862689657 0.0873514022 + 3 N -1.1437302091 -0.4051918404 -0.2080688668 + 4 H 2.1399664536 0.4289184749 -0.0227727235 + 5 H 1.3141463559 -0.6330245716 -1.1751918814 + 6 H 1.4064590540 -1.0748270098 0.5304557522 + 7 H -0.0852501907 1.3412363402 -0.5868601839 + 8 H -0.0320878151 0.8797943470 1.1109381508 + 9 H -1.0504066337 -1.2544134453 0.3382816706 + 10 H -2.0153716861 0.0178246480 0.0867360170 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2182660738 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518191 + N ( 3) 2.440534 1.464229 + H ( 4) 1.088759 2.163878 3.393043 + H ( 5) 1.089048 2.151210 2.651111 1.771376 + H ( 6) 1.091247 2.160819 2.738119 1.762199 1.764354 + H ( 7) 2.137608 1.090753 2.076987 2.470244 2.490412 3.051386 + H ( 8) 2.148493 1.096690 2.150981 2.491267 3.054072 2.495380 + H ( 9) 2.600367 2.038128 1.014093 3.625251 2.875385 2.470905 + H ( 10) 3.325093 2.049284 1.012725 4.177059 3.619635 3.619351 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760192 + H ( 9) 2.919728 2.487733 + H ( 10) 2.435266 2.392780 1.616485 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0922276011 3.50E-02 + 2 -134.9350472726 1.34E-02 + 3 -135.0996848736 4.02E-03 + 4 -135.1211796430 2.94E-03 + 5 -135.1522388729 2.80E-04 + 6 -135.1525172821 6.56E-05 + 7 -135.1525347528 1.31E-05 + 8 -135.1525354917 2.16E-06 + 9 -135.1525355106 7.78E-07 + 10 -135.1525355132 2.25E-07 + 11 -135.1525355134 3.19E-08 + 12 -135.1525355133 5.21E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.29 s wall 25.36 s + SCF energy in the final basis set = -135.1525355133 + Total energy in the final basis set = -135.1525355133 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.555 -10.522 -0.984 -0.825 -0.687 -0.556 -0.534 + -0.491 -0.431 -0.420 -0.407 -0.306 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.174 0.221 + 0.246 0.295 0.309 0.349 0.369 0.383 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.591 0.619 0.642 0.684 0.729 0.799 0.840 0.855 + 0.891 0.946 0.972 1.004 1.013 1.062 1.094 1.105 + 1.119 1.162 1.175 1.192 1.209 1.222 1.256 1.267 + 1.325 1.340 1.376 1.381 1.406 1.427 1.469 1.530 + 1.548 1.570 1.608 1.666 1.677 1.731 1.818 1.866 + 2.230 2.302 2.323 2.354 2.410 2.436 2.484 2.545 + 2.572 2.636 2.670 2.754 2.805 2.813 2.836 2.847 + 2.894 2.899 2.959 2.970 2.988 3.019 3.063 3.077 + 3.089 3.112 3.141 3.159 3.217 3.259 3.288 3.312 + 3.342 3.367 3.382 3.400 3.421 3.446 3.473 3.492 + 3.498 3.506 3.540 3.605 3.650 3.679 3.733 3.754 + 3.767 3.799 3.803 3.832 3.837 3.863 3.892 3.928 + 3.956 3.969 4.011 4.012 4.043 4.082 4.104 4.115 + 4.145 4.165 4.193 4.257 4.282 4.315 4.328 4.361 + 4.425 4.465 4.508 4.646 4.698 4.772 4.801 4.818 + 4.829 4.846 4.905 4.938 5.010 5.040 5.060 5.143 + 5.213 5.271 5.300 5.324 5.347 5.371 5.391 5.476 + 5.492 5.547 5.643 5.740 5.791 5.802 5.841 5.882 + 5.976 6.076 6.126 6.738 12.149 12.873 13.454 + + Beta MOs + -- Occupied -- +-14.719 -10.555 -10.522 -0.984 -0.825 -0.687 -0.556 -0.534 + -0.491 -0.431 -0.420 -0.407 -0.306 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.174 0.221 + 0.246 0.295 0.309 0.349 0.369 0.383 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.591 0.619 0.642 0.684 0.729 0.799 0.840 0.855 + 0.891 0.946 0.972 1.004 1.013 1.062 1.094 1.105 + 1.119 1.162 1.175 1.192 1.209 1.222 1.256 1.267 + 1.325 1.340 1.376 1.381 1.406 1.427 1.469 1.530 + 1.548 1.570 1.608 1.666 1.677 1.731 1.818 1.866 + 2.230 2.302 2.323 2.354 2.410 2.436 2.484 2.545 + 2.572 2.636 2.670 2.754 2.805 2.813 2.836 2.847 + 2.894 2.899 2.959 2.970 2.988 3.019 3.063 3.077 + 3.089 3.112 3.141 3.159 3.217 3.259 3.288 3.312 + 3.342 3.367 3.382 3.400 3.421 3.446 3.473 3.492 + 3.498 3.506 3.540 3.605 3.650 3.679 3.733 3.754 + 3.767 3.799 3.803 3.832 3.837 3.863 3.892 3.928 + 3.956 3.969 4.011 4.012 4.043 4.082 4.104 4.115 + 4.145 4.165 4.193 4.257 4.282 4.315 4.328 4.361 + 4.425 4.465 4.508 4.646 4.698 4.772 4.801 4.818 + 4.829 4.846 4.905 4.938 5.010 5.040 5.060 5.143 + 5.213 5.271 5.300 5.324 5.347 5.371 5.391 5.476 + 5.492 5.547 5.643 5.740 5.791 5.802 5.841 5.882 + 5.976 6.076 6.126 6.738 12.149 12.873 13.454 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329952 0.000000 + 2 C -0.101198 0.000000 + 3 N -0.414902 0.000000 + 4 H 0.102172 0.000000 + 5 H 0.120547 0.000000 + 6 H 0.097731 0.000000 + 7 H 0.105603 0.000000 + 8 H 0.085547 0.000000 + 9 H 0.165181 0.000000 + 10 H 0.169271 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0369 Y 0.2656 Z 1.2691 + Tot 1.2971 + Quadrupole Moments (Debye-Ang) + XX -19.7891 XY -0.2971 YY -20.1090 + XZ -1.8755 YZ -1.3685 ZZ -22.0971 + Octopole Moments (Debye-Ang^2) + XXX -11.3616 XXY 2.7483 XYY -2.6810 + YYY 1.8381 XXZ 4.0277 XYZ 1.4148 + YYZ 2.4978 XZZ -0.3399 YZZ 1.6227 + ZZZ 4.9450 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.4052 XXXY -1.0720 XXYY -39.1399 + XYYY 0.2326 YYYY -60.7757 XXXZ -1.1980 + XXYZ -2.5865 XYYZ -0.2592 YYYZ -5.9181 + XXZZ -39.1090 XYZZ -2.0195 YYZZ -16.8504 + XZZZ -0.0913 YZZZ -3.2006 ZZZZ -40.9354 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002585 -0.0002687 -0.0002664 0.0000359 0.0000018 -0.0000167 + 2 0.0001007 0.0004465 0.0004218 -0.0000441 -0.0000218 -0.0000167 + 3 0.0001268 0.0011010 -0.0017850 -0.0000794 -0.0000263 -0.0000308 + 7 8 9 10 + 1 0.0006769 -0.0000834 0.0000147 0.0001645 + 2 -0.0004223 0.0000014 0.0000404 -0.0005058 + 3 -0.0005998 0.0000796 -0.0000115 0.0012254 + Max gradient component = 1.785E-03 + RMS gradient = 5.106E-04 + Gradient time: CPU 6.07 s wall 6.56 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2906183896 -0.2381883758 -0.1605115967 + 2 C -0.0203468652 0.4862689657 0.0873514022 + 3 N -1.1437302091 -0.4051918404 -0.2080688668 + 4 H 2.1399664536 0.4289184749 -0.0227727235 + 5 H 1.3141463559 -0.6330245716 -1.1751918814 + 6 H 1.4064590540 -1.0748270098 0.5304557522 + 7 H -0.0852501907 1.3412363402 -0.5868601839 + 8 H -0.0320878151 0.8797943470 1.1109381508 + 9 H -1.0504066337 -1.2544134453 0.3382816706 + 10 H -2.0153716861 0.0178246480 0.0867360170 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152535513 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -70.000 -70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002861 0.015643 0.074703 0.081642 0.083383 0.084601 + 0.099688 0.135014 0.159703 0.159981 0.161825 0.165496 + 0.175379 0.234145 0.335206 0.341599 0.346982 0.347641 + 0.349036 0.350057 0.422038 0.455010 0.479861 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000262 + Step Taken. Stepsize is 0.025869 + + Maximum Tolerance Cnvgd? + Gradient 0.000215 0.000300 YES + Displacement 0.018221 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.024270 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2904933976 -0.2381476585 -0.1608314682 + 2 C -0.0205638908 0.4863393368 0.0863499384 + 3 N -1.1436894864 -0.4061557424 -0.2062651500 + 4 H 2.1399156738 0.4275360409 -0.0168576506 + 5 H 1.3174068057 -0.6280956684 -1.1773423963 + 6 H 1.4029801584 -1.0784369720 0.5263191119 + 7 H -0.0859550770 1.3396382232 -0.5899642544 + 8 H -0.0314886581 0.8824204910 1.1089734877 + 9 H -1.0497493935 -1.2539507258 0.3421436743 + 10 H -2.0153526766 0.0172502080 0.0878324478 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2207076692 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518174 + N ( 3) 2.440397 1.464098 + H ( 4) 1.088752 2.163742 3.393078 + H ( 5) 1.089072 2.151523 2.655041 1.771328 + H ( 6) 1.091291 2.160689 2.733892 1.762405 1.764254 + H ( 7) 2.137329 1.090778 2.076975 2.472829 2.487250 3.051246 + H ( 8) 2.148421 1.096703 2.151109 2.487853 3.054246 2.498429 + H ( 9) 2.600303 2.037956 1.014068 3.623568 2.881659 2.465889 + H ( 10) 3.325008 2.049202 1.012701 4.176787 3.622765 3.616324 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760228 + H ( 9) 2.919662 2.487763 + H ( 10) 2.435302 2.393108 1.616483 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0924171416 3.50E-02 + 2 -134.9350802711 1.34E-02 + 3 -135.0996982545 4.02E-03 + 4 -135.1211839044 2.94E-03 + 5 -135.1522411390 2.79E-04 + 6 -135.1525191166 6.56E-05 + 7 -135.1525365809 1.31E-05 + 8 -135.1525373193 2.16E-06 + 9 -135.1525373382 7.77E-07 + 10 -135.1525373407 2.25E-07 + 11 -135.1525373410 3.18E-08 + 12 -135.1525373408 5.20E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.28 s wall 25.81 s + SCF energy in the final basis set = -135.1525373408 + Total energy in the final basis set = -135.1525373408 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.555 -10.522 -0.984 -0.825 -0.687 -0.556 -0.534 + -0.491 -0.431 -0.420 -0.407 -0.306 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.175 0.221 + 0.246 0.296 0.309 0.349 0.369 0.382 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.591 0.619 0.642 0.684 0.730 0.799 0.840 0.855 + 0.891 0.946 0.973 1.004 1.013 1.062 1.094 1.105 + 1.119 1.163 1.175 1.192 1.209 1.222 1.255 1.267 + 1.325 1.340 1.375 1.382 1.406 1.427 1.469 1.530 + 1.548 1.570 1.608 1.666 1.677 1.731 1.818 1.866 + 2.230 2.302 2.324 2.353 2.410 2.436 2.484 2.545 + 2.572 2.636 2.671 2.754 2.805 2.813 2.836 2.847 + 2.894 2.900 2.959 2.970 2.988 3.020 3.063 3.077 + 3.089 3.112 3.140 3.160 3.217 3.258 3.288 3.312 + 3.343 3.367 3.382 3.400 3.421 3.445 3.473 3.492 + 3.498 3.506 3.540 3.605 3.651 3.679 3.732 3.754 + 3.767 3.799 3.803 3.833 3.837 3.862 3.893 3.928 + 3.956 3.969 4.010 4.012 4.042 4.082 4.104 4.115 + 4.145 4.165 4.193 4.258 4.282 4.315 4.328 4.360 + 4.425 4.465 4.509 4.645 4.698 4.771 4.802 4.818 + 4.830 4.846 4.904 4.939 5.011 5.040 5.059 5.143 + 5.213 5.271 5.300 5.324 5.347 5.372 5.391 5.476 + 5.492 5.547 5.643 5.740 5.792 5.802 5.840 5.882 + 5.976 6.076 6.126 6.738 12.148 12.875 13.452 + + Beta MOs + -- Occupied -- +-14.719 -10.555 -10.522 -0.984 -0.825 -0.687 -0.556 -0.534 + -0.491 -0.431 -0.420 -0.407 -0.306 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.175 0.221 + 0.246 0.296 0.309 0.349 0.369 0.382 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.591 0.619 0.642 0.684 0.730 0.799 0.840 0.855 + 0.891 0.946 0.973 1.004 1.013 1.062 1.094 1.105 + 1.119 1.163 1.175 1.192 1.209 1.222 1.255 1.267 + 1.325 1.340 1.375 1.382 1.406 1.427 1.469 1.530 + 1.548 1.570 1.608 1.666 1.677 1.731 1.818 1.866 + 2.230 2.302 2.324 2.353 2.410 2.436 2.484 2.545 + 2.572 2.636 2.671 2.754 2.805 2.813 2.836 2.847 + 2.894 2.900 2.959 2.970 2.988 3.020 3.063 3.077 + 3.089 3.112 3.140 3.160 3.217 3.258 3.288 3.312 + 3.343 3.367 3.382 3.400 3.421 3.445 3.473 3.492 + 3.498 3.506 3.540 3.605 3.651 3.679 3.732 3.754 + 3.767 3.799 3.803 3.833 3.837 3.862 3.893 3.928 + 3.956 3.969 4.010 4.012 4.042 4.082 4.104 4.115 + 4.145 4.165 4.193 4.258 4.282 4.315 4.328 4.360 + 4.425 4.465 4.509 4.645 4.698 4.771 4.802 4.818 + 4.830 4.846 4.904 4.939 5.011 5.040 5.059 5.143 + 5.213 5.271 5.300 5.324 5.347 5.372 5.391 5.476 + 5.492 5.547 5.643 5.740 5.792 5.802 5.840 5.882 + 5.976 6.076 6.126 6.738 12.148 12.875 13.452 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329646 0.000000 + 2 C -0.101151 0.000000 + 3 N -0.414849 0.000000 + 4 H 0.102111 0.000000 + 5 H 0.120609 0.000000 + 6 H 0.097463 0.000000 + 7 H 0.105657 0.000000 + 8 H 0.085416 0.000000 + 9 H 0.165108 0.000000 + 10 H 0.169284 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0366 Y 0.2687 Z 1.2682 + Tot 1.2969 + Quadrupole Moments (Debye-Ang) + XX -19.7908 XY -0.3022 YY -20.1162 + XZ -1.8748 YZ -1.3742 ZZ -22.0877 + Octopole Moments (Debye-Ang^2) + XXX -11.3589 XXY 2.7574 XYY -2.6724 + YYY 1.8500 XXZ 4.0283 XYZ 1.4266 + YYZ 2.5115 XZZ -0.3467 YZZ 1.6300 + ZZZ 4.9182 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.3902 XXXY -1.1003 XXYY -39.1588 + XYYY 0.1974 YYYY -60.8192 XXXZ -1.1359 + XXYZ -2.5692 XYYZ -0.2448 YYYZ -5.9056 + XXZZ -39.0835 XYZZ -2.0143 YYZZ -16.8502 + XZZZ -0.0435 YZZZ -3.1759 ZZZZ -40.8937 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002875 -0.0003514 -0.0002446 0.0000387 0.0000225 -0.0000280 + 2 0.0001364 0.0004130 0.0004245 -0.0000515 -0.0000061 -0.0000469 + 3 0.0001388 0.0011128 -0.0017369 -0.0000603 -0.0000444 -0.0000563 + 7 8 9 10 + 1 0.0007013 -0.0000515 0.0000195 0.0001810 + 2 -0.0004424 0.0000387 0.0000433 -0.0005091 + 3 -0.0006321 0.0000784 -0.0000268 0.0012268 + Max gradient component = 1.737E-03 + RMS gradient = 5.107E-04 + Gradient time: CPU 6.10 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2904933976 -0.2381476585 -0.1608314682 + 2 C -0.0205638908 0.4863393368 0.0863499384 + 3 N -1.1436894864 -0.4061557424 -0.2062651500 + 4 H 2.1399156738 0.4275360409 -0.0168576506 + 5 H 1.3174068057 -0.6280956684 -1.1773423963 + 6 H 1.4029801584 -1.0784369720 0.5263191119 + 7 H -0.0859550770 1.3396382232 -0.5899642544 + 8 H -0.0314886581 0.8824204910 1.1089734877 + 9 H -1.0497493935 -1.2539507258 0.3421436743 + 10 H -2.0153526766 0.0172502080 0.0878324478 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152537341 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -70.000 -70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002275 0.015714 0.070571 0.077170 0.083076 0.083874 + 0.098785 0.134773 0.159750 0.159994 0.161897 0.165358 + 0.168588 0.234221 0.335419 0.342125 0.346935 0.347413 + 0.349171 0.349928 0.389367 0.454915 0.465984 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000142 + Step Taken. Stepsize is 0.017006 + + Maximum Tolerance Cnvgd? + Gradient 0.000203 0.000300 YES + Displacement 0.011352 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015401 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2906229180 -0.2381694287 -0.1610926806 + 2 C -0.0208242055 0.4863611780 0.0859818968 + 3 N -1.1436180055 -0.4066189921 -0.2049154746 + 4 H 2.1397996002 0.4269109928 -0.0130360430 + 5 H 1.3193480366 -0.6248452287 -1.1787705879 + 6 H 1.4012585201 -1.0806808722 0.5236667309 + 7 H -0.0864215854 1.3381646050 -0.5921829290 + 8 H -0.0307671804 0.8839193396 1.1079628097 + 9 H -1.0498558206 -1.2536610475 0.3446580981 + 10 H -2.0155454243 0.0170169867 0.0880859200 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2206296963 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518514 + N ( 3) 2.440456 1.463797 + H ( 4) 1.088740 2.163708 3.392996 + H ( 5) 1.089042 2.151846 2.657483 1.771516 + H ( 6) 1.091312 2.160904 2.731591 1.762477 1.764310 + H ( 7) 2.137035 1.090770 2.076514 2.474238 2.484689 3.051086 + H ( 8) 2.148408 1.096630 2.151180 2.485328 3.054232 2.500351 + H ( 9) 2.600932 2.038013 1.014053 3.623006 2.886065 2.463722 + H ( 10) 3.325351 2.049195 1.012707 4.176737 3.624697 3.615138 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760662 + H ( 9) 2.919493 2.488057 + H ( 10) 2.435101 2.393953 1.616480 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0924365739 3.50E-02 + 2 -134.9351046661 1.34E-02 + 3 -135.0997103130 4.02E-03 + 4 -135.1211868102 2.94E-03 + 5 -135.1522423051 2.79E-04 + 6 -135.1525200114 6.55E-05 + 7 -135.1525374550 1.31E-05 + 8 -135.1525381928 2.16E-06 + 9 -135.1525382116 7.76E-07 + 10 -135.1525382141 2.25E-07 + 11 -135.1525382144 3.18E-08 + 12 -135.1525382143 5.19E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.47 s wall 25.62 s + SCF energy in the final basis set = -135.1525382143 + Total energy in the final basis set = -135.1525382143 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.522 -0.984 -0.825 -0.687 -0.556 -0.534 + -0.491 -0.431 -0.420 -0.407 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.175 0.221 + 0.246 0.296 0.309 0.349 0.369 0.382 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.591 0.619 0.642 0.684 0.730 0.799 0.840 0.854 + 0.890 0.946 0.973 1.005 1.013 1.062 1.095 1.104 + 1.119 1.163 1.175 1.192 1.209 1.222 1.255 1.267 + 1.325 1.340 1.375 1.382 1.406 1.427 1.470 1.530 + 1.548 1.570 1.608 1.666 1.677 1.731 1.818 1.866 + 2.230 2.301 2.324 2.353 2.410 2.436 2.483 2.545 + 2.572 2.635 2.671 2.754 2.805 2.813 2.836 2.848 + 2.894 2.900 2.959 2.970 2.988 3.020 3.063 3.077 + 3.089 3.112 3.140 3.160 3.217 3.257 3.288 3.311 + 3.343 3.367 3.382 3.400 3.421 3.445 3.473 3.492 + 3.498 3.506 3.540 3.605 3.651 3.678 3.731 3.754 + 3.767 3.800 3.803 3.834 3.837 3.862 3.893 3.928 + 3.956 3.968 4.010 4.011 4.042 4.081 4.104 4.115 + 4.145 4.166 4.193 4.258 4.282 4.315 4.328 4.360 + 4.425 4.465 4.509 4.645 4.698 4.770 4.802 4.818 + 4.830 4.845 4.904 4.939 5.011 5.040 5.059 5.142 + 5.214 5.271 5.299 5.324 5.346 5.373 5.391 5.476 + 5.492 5.547 5.643 5.740 5.792 5.802 5.840 5.881 + 5.977 6.076 6.127 6.738 12.148 12.878 13.450 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.522 -0.984 -0.825 -0.687 -0.556 -0.534 + -0.491 -0.431 -0.420 -0.407 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.175 0.221 + 0.246 0.296 0.309 0.349 0.369 0.382 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.591 0.619 0.642 0.684 0.730 0.799 0.840 0.854 + 0.890 0.946 0.973 1.005 1.013 1.062 1.095 1.104 + 1.119 1.163 1.175 1.192 1.209 1.222 1.255 1.267 + 1.325 1.340 1.375 1.382 1.406 1.427 1.470 1.530 + 1.548 1.570 1.608 1.666 1.677 1.731 1.818 1.866 + 2.230 2.301 2.324 2.353 2.410 2.436 2.483 2.545 + 2.572 2.635 2.671 2.754 2.805 2.813 2.836 2.848 + 2.894 2.900 2.959 2.970 2.988 3.020 3.063 3.077 + 3.089 3.112 3.140 3.160 3.217 3.257 3.288 3.311 + 3.343 3.367 3.382 3.400 3.421 3.445 3.473 3.492 + 3.498 3.506 3.540 3.605 3.651 3.678 3.731 3.754 + 3.767 3.800 3.803 3.834 3.837 3.862 3.893 3.928 + 3.956 3.968 4.010 4.011 4.042 4.081 4.104 4.115 + 4.145 4.166 4.193 4.258 4.282 4.315 4.328 4.360 + 4.425 4.465 4.509 4.645 4.698 4.770 4.802 4.818 + 4.830 4.845 4.904 4.939 5.011 5.040 5.059 5.142 + 5.214 5.271 5.299 5.324 5.346 5.373 5.391 5.476 + 5.492 5.547 5.643 5.740 5.792 5.802 5.840 5.881 + 5.977 6.076 6.127 6.738 12.148 12.878 13.450 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329463 0.000000 + 2 C -0.101134 0.000000 + 3 N -0.414855 0.000000 + 4 H 0.102058 0.000000 + 5 H 0.120655 0.000000 + 6 H 0.097305 0.000000 + 7 H 0.105699 0.000000 + 8 H 0.085340 0.000000 + 9 H 0.165078 0.000000 + 10 H 0.169316 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0378 Y 0.2702 Z 1.2668 + Tot 1.2959 + Quadrupole Moments (Debye-Ang) + XX -19.7903 XY -0.3036 YY -20.1215 + XZ -1.8715 YZ -1.3778 ZZ -22.0803 + Octopole Moments (Debye-Ang^2) + XXX -11.3710 XXY 2.7609 XYY -2.6696 + YYY 1.8532 XXZ 4.0250 XYZ 1.4339 + YYZ 2.5179 XZZ -0.3521 YZZ 1.6345 + ZZZ 4.8948 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.4027 XXXY -1.1096 XXYY -39.1694 + XYYY 0.1832 YYYY -60.8402 XXXZ -1.0812 + XXYZ -2.5587 XYYZ -0.2337 YYYZ -5.8976 + XXZZ -39.0718 XYZZ -2.0084 YYZZ -16.8477 + XZZZ -0.0076 YZZZ -3.1601 ZZZZ -40.8661 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001393 -0.0006395 -0.0001054 0.0000242 0.0000082 -0.0000263 + 2 0.0000694 0.0004948 0.0005239 -0.0000460 0.0000140 -0.0000564 + 3 0.0000661 0.0012270 -0.0017026 -0.0000198 -0.0000418 -0.0000615 + 7 8 9 10 + 1 0.0007206 0.0000025 -0.0000041 0.0001590 + 2 -0.0005165 0.0000094 0.0000267 -0.0005193 + 3 -0.0007124 0.0000562 -0.0000383 0.0012271 + Max gradient component = 1.703E-03 + RMS gradient = 5.318E-04 + Gradient time: CPU 6.03 s wall 6.51 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2906229180 -0.2381694287 -0.1610926806 + 2 C -0.0208242055 0.4863611780 0.0859818968 + 3 N -1.1436180055 -0.4066189921 -0.2049154746 + 4 H 2.1397996002 0.4269109928 -0.0130360430 + 5 H 1.3193480366 -0.6248452287 -1.1787705879 + 6 H 1.4012585201 -1.0806808722 0.5236667309 + 7 H -0.0864215854 1.3381646050 -0.5921829290 + 8 H -0.0307671804 0.8839193396 1.1079628097 + 9 H -1.0498558206 -1.2536610475 0.3446580981 + 10 H -2.0155454243 0.0170169867 0.0880859200 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152538214 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -70.000 -70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002519 0.015728 0.059561 0.075975 0.082885 0.083769 + 0.099332 0.133912 0.157466 0.159837 0.160004 0.163382 + 0.165723 0.234210 0.330607 0.341957 0.346345 0.347053 + 0.348868 0.349618 0.357024 0.454721 0.459162 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002166 + + Maximum Tolerance Cnvgd? + Gradient 0.000087 0.000300 YES + Displacement 0.000976 0.001200 YES + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518514 + N ( 3) 2.440456 1.463797 + H ( 4) 1.088740 2.163708 3.392996 + H ( 5) 1.089042 2.151846 2.657483 1.771516 + H ( 6) 1.091312 2.160904 2.731591 1.762477 1.764310 + H ( 7) 2.137035 1.090770 2.076514 2.474238 2.484689 3.051086 + H ( 8) 2.148408 1.096630 2.151180 2.485328 3.054232 2.500351 + H ( 9) 2.600932 2.038013 1.014053 3.623006 2.886065 2.463722 + H ( 10) 3.325351 2.049195 1.012707 4.176737 3.624697 3.615138 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760662 + H ( 9) 2.919493 2.488057 + H ( 10) 2.435101 2.393953 1.616480 + + Final energy is -135.152538214258 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2906229180 -0.2381694287 -0.1610926806 + 2 C -0.0208242055 0.4863611780 0.0859818968 + 3 N -1.1436180055 -0.4066189921 -0.2049154746 + 4 H 2.1397996002 0.4269109928 -0.0130360430 + 5 H 1.3193480366 -0.6248452287 -1.1787705879 + 6 H 1.4012585201 -1.0806808722 0.5236667309 + 7 H -0.0864215854 1.3381646050 -0.5921829290 + 8 H -0.0307671804 0.8839193396 1.1079628097 + 9 H -1.0498558206 -1.2536610475 0.3446580981 + 10 H -2.0155454243 0.0170169867 0.0880859200 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090770 +H 1 1.096630 2 107.203035 +N 1 1.463797 2 107.861128 3 -122.618975 0 +H 4 1.012707 1 110.348084 2 70.000009 0 +H 4 1.014053 1 109.326260 2 -174.039236 0 +C 1 1.518514 2 108.867367 3 118.266360 0 +H 7 1.088740 1 111.101029 2 -58.443963 0 +H 7 1.089042 1 110.135191 2 62.266122 0 +H 7 1.091312 1 110.720806 2 -178.313781 0 +$end + +PES scan, value: -70.0000 energy: -135.1525382143 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518514 + N ( 3) 2.440456 1.463797 + H ( 4) 1.088740 2.163708 3.392996 + H ( 5) 1.089042 2.151846 2.657483 1.771516 + H ( 6) 1.091312 2.160904 2.731591 1.762477 1.764310 + H ( 7) 2.137035 1.090770 2.076514 2.474238 2.484689 3.051086 + H ( 8) 2.148408 1.096630 2.151180 2.485328 3.054232 2.500351 + H ( 9) 2.600932 2.038013 1.014053 3.623006 2.886065 2.463722 + H ( 10) 3.325351 2.049195 1.012707 4.176737 3.624697 3.615138 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760662 + H ( 9) 2.919493 2.488057 + H ( 10) 2.435101 2.393953 1.616480 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0924365705 3.50E-02 + 2 -134.9351046628 1.34E-02 + 3 -135.0997103097 4.02E-03 + 4 -135.1211868068 2.94E-03 + 5 -135.1522423018 2.79E-04 + 6 -135.1525200081 6.55E-05 + 7 -135.1525374517 1.31E-05 + 8 -135.1525381895 2.16E-06 + 9 -135.1525382083 7.76E-07 + 10 -135.1525382108 2.25E-07 + 11 -135.1525382111 3.18E-08 + 12 -135.1525382109 5.19E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.24 s wall 24.36 s + SCF energy in the final basis set = -135.1525382109 + Total energy in the final basis set = -135.1525382109 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.522 -0.984 -0.825 -0.687 -0.556 -0.534 + -0.491 -0.431 -0.420 -0.407 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.175 0.221 + 0.246 0.296 0.309 0.349 0.369 0.382 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.591 0.619 0.642 0.684 0.730 0.799 0.840 0.854 + 0.890 0.946 0.973 1.005 1.013 1.062 1.095 1.104 + 1.119 1.163 1.175 1.192 1.209 1.222 1.255 1.267 + 1.325 1.340 1.375 1.382 1.406 1.427 1.470 1.530 + 1.548 1.570 1.608 1.666 1.677 1.731 1.818 1.866 + 2.230 2.301 2.324 2.353 2.410 2.436 2.483 2.545 + 2.572 2.635 2.671 2.754 2.805 2.813 2.836 2.848 + 2.894 2.900 2.959 2.970 2.988 3.020 3.063 3.077 + 3.089 3.112 3.140 3.160 3.217 3.257 3.288 3.311 + 3.343 3.367 3.382 3.400 3.421 3.445 3.473 3.492 + 3.498 3.506 3.540 3.605 3.651 3.678 3.731 3.754 + 3.767 3.800 3.803 3.834 3.837 3.862 3.893 3.928 + 3.956 3.968 4.010 4.011 4.042 4.081 4.104 4.115 + 4.145 4.166 4.193 4.258 4.282 4.315 4.328 4.360 + 4.425 4.465 4.509 4.645 4.698 4.770 4.802 4.818 + 4.830 4.845 4.904 4.939 5.011 5.040 5.059 5.142 + 5.214 5.271 5.299 5.324 5.346 5.373 5.391 5.476 + 5.492 5.547 5.643 5.740 5.792 5.802 5.840 5.881 + 5.977 6.076 6.127 6.738 12.148 12.878 13.450 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.522 -0.984 -0.825 -0.687 -0.556 -0.534 + -0.491 -0.431 -0.420 -0.407 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.175 0.221 + 0.246 0.296 0.309 0.349 0.369 0.382 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.591 0.619 0.642 0.684 0.730 0.799 0.840 0.854 + 0.890 0.946 0.973 1.005 1.013 1.062 1.095 1.104 + 1.119 1.163 1.175 1.192 1.209 1.222 1.255 1.267 + 1.325 1.340 1.375 1.382 1.406 1.427 1.470 1.530 + 1.548 1.570 1.608 1.666 1.677 1.731 1.818 1.866 + 2.230 2.301 2.324 2.353 2.410 2.436 2.483 2.545 + 2.572 2.635 2.671 2.754 2.805 2.813 2.836 2.848 + 2.894 2.900 2.959 2.970 2.988 3.020 3.063 3.077 + 3.089 3.112 3.140 3.160 3.217 3.257 3.288 3.311 + 3.343 3.367 3.382 3.400 3.421 3.445 3.473 3.492 + 3.498 3.506 3.540 3.605 3.651 3.678 3.731 3.754 + 3.767 3.800 3.803 3.834 3.837 3.862 3.893 3.928 + 3.956 3.968 4.010 4.011 4.042 4.081 4.104 4.115 + 4.145 4.166 4.193 4.258 4.282 4.315 4.328 4.360 + 4.425 4.465 4.509 4.645 4.698 4.770 4.802 4.818 + 4.830 4.845 4.904 4.939 5.011 5.040 5.059 5.142 + 5.214 5.271 5.299 5.324 5.346 5.373 5.391 5.476 + 5.492 5.547 5.643 5.740 5.792 5.802 5.840 5.881 + 5.977 6.076 6.127 6.738 12.148 12.878 13.450 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329463 0.000000 + 2 C -0.101134 0.000000 + 3 N -0.414855 0.000000 + 4 H 0.102058 0.000000 + 5 H 0.120655 0.000000 + 6 H 0.097305 0.000000 + 7 H 0.105699 0.000000 + 8 H 0.085340 0.000000 + 9 H 0.165078 0.000000 + 10 H 0.169316 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0378 Y 0.2702 Z 1.2668 + Tot 1.2959 + Quadrupole Moments (Debye-Ang) + XX -19.7903 XY -0.3036 YY -20.1215 + XZ -1.8715 YZ -1.3778 ZZ -22.0803 + Octopole Moments (Debye-Ang^2) + XXX -11.3710 XXY 2.7609 XYY -2.6696 + YYY 1.8532 XXZ 4.0250 XYZ 1.4339 + YYZ 2.5179 XZZ -0.3521 YZZ 1.6345 + ZZZ 4.8948 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.4027 XXXY -1.1096 XXYY -39.1694 + XYYY 0.1832 YYYY -60.8402 XXXZ -1.0812 + XXYZ -2.5587 XYYZ -0.2337 YYYZ -5.8976 + XXZZ -39.0718 XYZZ -2.0084 YYZZ -16.8477 + XZZZ -0.0076 YZZZ -3.1601 ZZZZ -40.8661 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001393 -0.0006395 -0.0001054 0.0000242 0.0000082 -0.0000263 + 2 0.0000694 0.0004948 0.0005239 -0.0000460 0.0000140 -0.0000564 + 3 0.0000661 0.0012270 -0.0017026 -0.0000198 -0.0000418 -0.0000615 + 7 8 9 10 + 1 0.0007206 0.0000025 -0.0000041 0.0001590 + 2 -0.0005165 0.0000094 0.0000267 -0.0005193 + 3 -0.0007124 0.0000562 -0.0000383 0.0012271 + Max gradient component = 1.703E-03 + RMS gradient = 5.318E-04 + Gradient time: CPU 6.12 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2906229180 -0.2381694287 -0.1610926806 + 2 C -0.0208242055 0.4863611780 0.0859818968 + 3 N -1.1436180055 -0.4066189921 -0.2049154746 + 4 H 2.1397996002 0.4269109928 -0.0130360430 + 5 H 1.3193480366 -0.6248452287 -1.1787705879 + 6 H 1.4012585201 -1.0806808722 0.5236667309 + 7 H -0.0864215854 1.3381646050 -0.5921829290 + 8 H -0.0307671804 0.8839193396 1.1079628097 + 9 H -1.0498558206 -1.2536610475 0.3446580981 + 10 H -2.0155454243 0.0170169867 0.0880859200 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152538211 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -70.000 -60.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.057541 0.073591 0.080270 0.083053 + 0.083748 0.099356 0.133192 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218903 0.305102 0.340576 0.346615 + 0.347238 0.349236 0.349587 0.364931 0.453006 0.455223 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01526746 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01475338 + Step Taken. Stepsize is 0.171952 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171950 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.208564 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3096136193 -0.2435121033 -0.1651794186 + 2 C -0.0064526569 0.4733058836 0.0810359676 + 3 N -1.1473358009 -0.4058350262 -0.1795827588 + 4 H 2.1544100033 0.4280107225 -0.0212330071 + 5 H 1.3391641055 -0.6342308934 -1.1812626279 + 6 H 1.4271072444 -1.0823067599 0.5229937575 + 7 H -0.1456172331 1.3463991723 -0.5577817527 + 8 H -0.0247848143 0.8800388748 1.0992278325 + 9 H -1.0750925572 -1.2593414608 0.3632183250 + 10 H -2.0270150569 0.0458691233 0.0389214230 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0236121954 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518710 + N ( 3) 2.462348 1.463703 + H ( 4) 1.088735 2.163756 3.409091 + H ( 5) 1.089018 2.151911 2.690392 1.771624 + H ( 6) 1.091313 2.161100 2.752996 1.762445 1.764368 + H ( 7) 2.190811 1.090755 2.053485 2.534057 2.552685 3.088713 + H ( 8) 2.154463 1.096578 2.132827 2.491717 3.058432 2.508154 + H ( 9) 2.645361 2.055161 1.014064 3.663966 2.933397 2.513538 + H ( 10) 3.355367 2.065708 1.012727 4.199282 3.644523 3.665797 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.725623 + H ( 9) 2.915827 2.494355 + H ( 10) 2.363703 2.414335 1.647695 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.54E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0852523537 3.49E-02 + 2 -134.9348123468 1.34E-02 + 3 -135.0991379462 4.01E-03 + 4 -135.1204671105 2.94E-03 + 5 -135.1514291237 2.75E-04 + 6 -135.1516981120 6.48E-05 + 7 -135.1517152812 1.30E-05 + 8 -135.1517160048 2.23E-06 + 9 -135.1517160245 8.36E-07 + 10 -135.1517160274 2.15E-07 + 11 -135.1517160277 3.11E-08 + 12 -135.1517160276 5.02E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.02 s wall 25.17 s + SCF energy in the final basis set = -135.1517160276 + Total energy in the final basis set = -135.1517160276 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.981 -0.824 -0.689 -0.559 -0.531 + -0.490 -0.431 -0.424 -0.409 -0.298 + -- Virtual -- + 0.068 0.102 0.110 0.134 0.148 0.163 0.173 0.223 + 0.247 0.295 0.307 0.349 0.371 0.380 0.439 0.461 + 0.475 0.495 0.506 0.511 0.524 0.534 0.551 0.584 + 0.590 0.620 0.643 0.692 0.734 0.788 0.841 0.849 + 0.892 0.947 0.972 1.011 1.019 1.050 1.095 1.103 + 1.116 1.151 1.173 1.193 1.210 1.219 1.258 1.269 + 1.327 1.343 1.378 1.385 1.409 1.429 1.462 1.532 + 1.556 1.571 1.614 1.657 1.686 1.732 1.828 1.863 + 2.230 2.290 2.324 2.339 2.410 2.433 2.493 2.534 + 2.568 2.641 2.677 2.748 2.805 2.812 2.832 2.848 + 2.888 2.912 2.957 2.980 2.987 3.026 3.062 3.073 + 3.086 3.115 3.138 3.158 3.217 3.265 3.275 3.313 + 3.335 3.355 3.388 3.410 3.420 3.436 3.472 3.490 + 3.508 3.514 3.549 3.604 3.630 3.669 3.740 3.753 + 3.763 3.792 3.797 3.827 3.839 3.879 3.899 3.929 + 3.958 3.974 4.011 4.026 4.046 4.079 4.100 4.123 + 4.145 4.157 4.199 4.258 4.283 4.308 4.330 4.362 + 4.410 4.425 4.499 4.643 4.688 4.767 4.795 4.813 + 4.838 4.876 4.910 4.950 5.014 5.036 5.057 5.145 + 5.218 5.272 5.294 5.313 5.321 5.348 5.387 5.461 + 5.481 5.514 5.668 5.740 5.792 5.807 5.859 5.893 + 5.975 6.096 6.133 6.708 12.129 12.876 13.435 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.981 -0.824 -0.689 -0.559 -0.531 + -0.490 -0.431 -0.424 -0.409 -0.298 + -- Virtual -- + 0.068 0.102 0.110 0.134 0.148 0.163 0.173 0.223 + 0.247 0.295 0.307 0.349 0.371 0.380 0.439 0.461 + 0.475 0.495 0.506 0.511 0.524 0.534 0.551 0.584 + 0.590 0.620 0.643 0.692 0.734 0.788 0.841 0.849 + 0.892 0.947 0.972 1.011 1.019 1.050 1.095 1.103 + 1.116 1.151 1.173 1.193 1.210 1.219 1.258 1.269 + 1.327 1.343 1.378 1.385 1.409 1.429 1.462 1.532 + 1.556 1.571 1.614 1.657 1.686 1.732 1.828 1.863 + 2.230 2.290 2.324 2.339 2.410 2.433 2.493 2.534 + 2.568 2.641 2.677 2.748 2.805 2.812 2.832 2.848 + 2.888 2.912 2.957 2.980 2.987 3.026 3.062 3.073 + 3.086 3.115 3.138 3.158 3.217 3.265 3.275 3.313 + 3.335 3.355 3.388 3.410 3.420 3.436 3.472 3.490 + 3.508 3.514 3.549 3.604 3.630 3.669 3.740 3.753 + 3.763 3.792 3.797 3.827 3.839 3.879 3.899 3.929 + 3.958 3.974 4.011 4.026 4.046 4.079 4.100 4.123 + 4.145 4.157 4.199 4.258 4.283 4.308 4.330 4.362 + 4.410 4.425 4.499 4.643 4.688 4.767 4.795 4.813 + 4.838 4.876 4.910 4.950 5.014 5.036 5.057 5.145 + 5.218 5.272 5.294 5.313 5.321 5.348 5.387 5.461 + 5.481 5.514 5.668 5.740 5.792 5.807 5.859 5.893 + 5.975 6.096 6.133 6.708 12.129 12.876 13.435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326848 0.000000 + 2 C -0.100411 0.000000 + 3 N -0.430286 0.000000 + 4 H 0.102553 0.000000 + 5 H 0.119249 0.000000 + 6 H 0.099897 0.000000 + 7 H 0.107079 0.000000 + 8 H 0.083775 0.000000 + 9 H 0.169391 0.000000 + 10 H 0.175603 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0734 Y 0.2816 Z 1.1674 + Tot 1.2031 + Quadrupole Moments (Debye-Ang) + XX -19.5454 XY -0.4536 YY -20.0223 + XZ -1.6300 YZ -1.4057 ZZ -22.1664 + Octopole Moments (Debye-Ang^2) + XXX -12.0190 XXY 2.9312 XYY -2.9625 + YYY 2.0942 XXZ 3.5277 XYZ 1.4778 + YYZ 2.5259 XZZ -0.5309 YZZ 1.5583 + ZZZ 4.5061 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.9992 XXXY -1.0330 XXYY -39.3542 + XYYY 0.3917 YYYY -60.2307 XXXZ 0.2984 + XXYZ -2.6313 XYYZ -0.0602 YYYZ -5.8332 + XXZZ -39.4753 XYZZ -1.9332 YYZZ -16.8178 + XZZZ 0.6093 YZZZ -3.0083 ZZZZ -40.5674 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0027320 0.0103429 -0.0041176 0.0002989 -0.0002770 0.0006800 + 2 -0.0022588 -0.0038460 0.0046968 -0.0001079 0.0001943 -0.0005634 + 3 0.0032614 -0.0070556 0.0045012 -0.0000737 0.0000096 -0.0001342 + 7 8 9 10 + 1 -0.0064387 -0.0031505 0.0021235 -0.0021935 + 2 0.0014303 0.0017108 -0.0028613 0.0016052 + 3 0.0043508 -0.0022691 -0.0009529 -0.0016374 + Max gradient component = 1.034E-02 + RMS gradient = 3.460E-03 + Gradient time: CPU 6.00 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3096136193 -0.2435121033 -0.1651794186 + 2 C -0.0064526569 0.4733058836 0.0810359676 + 3 N -1.1473358009 -0.4058350262 -0.1795827588 + 4 H 2.1544100033 0.4280107225 -0.0212330071 + 5 H 1.3391641055 -0.6342308934 -1.1812626279 + 6 H 1.4271072444 -1.0823067599 0.5229937575 + 7 H -0.1456172331 1.3463991723 -0.5577817527 + 8 H -0.0247848143 0.8800388748 1.0992278325 + 9 H -1.0750925572 -1.2593414608 0.3632183250 + 10 H -2.0270150569 0.0458691233 0.0389214230 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151716028 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -60.148 -60.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.961632 0.045000 0.062908 0.073688 0.081942 0.083173 + 0.083750 0.116779 0.136326 0.159997 0.162144 0.226217 + 0.312066 0.341748 0.346692 0.347486 0.349246 0.349611 + 0.365307 0.453795 0.458935 1.044468 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003581 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079607 + Step Taken. Stepsize is 0.080103 + + Maximum Tolerance Cnvgd? + Gradient 0.006404 0.000300 NO + Displacement 0.041914 0.001200 NO + Energy change 0.000822 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.086846 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3009129547 -0.2397938395 -0.1677264533 + 2 C -0.0093270907 0.4753574584 0.0871948490 + 3 N -1.1391693160 -0.4150585651 -0.1779376439 + 4 H 2.1464249447 0.4304004136 -0.0232557006 + 5 H 1.3281265994 -0.6283892667 -1.1848000476 + 6 H 1.4157468369 -1.0795022428 0.5191095243 + 7 H -0.1245167171 1.3477083478 -0.5583905674 + 8 H -0.0164664811 0.8790210206 1.1083894142 + 9 H -1.0755075635 -1.2576703998 0.3795976067 + 10 H -2.0222273143 0.0363246061 0.0181767592 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1817675146 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.514317 + N ( 3) 2.446390 1.462764 + H ( 4) 1.088542 2.159048 3.396153 + H ( 5) 1.089122 2.150584 2.673356 1.771957 + H ( 6) 1.090890 2.152899 2.730377 1.762911 1.764791 + H ( 7) 2.169016 1.091350 2.069206 2.506990 2.531309 3.069979 + H ( 8) 2.148420 1.098105 2.142368 2.481931 3.055967 2.496858 + H ( 9) 2.642539 2.055633 1.012370 3.659607 2.936119 2.501511 + H ( 10) 3.339770 2.061378 1.010940 4.187442 3.621308 3.649064 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.734791 + H ( 9) 2.927833 2.493623 + H ( 10) 2.377701 2.433470 1.643571 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17703 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.42E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0940428636 3.50E-02 + 2 -134.9358463941 1.34E-02 + 3 -135.0995996201 4.02E-03 + 4 -135.1209473714 2.94E-03 + 5 -135.1519869090 2.72E-04 + 6 -135.1522498518 6.51E-05 + 7 -135.1522670986 1.31E-05 + 8 -135.1522678289 2.15E-06 + 9 -135.1522678475 7.95E-07 + 10 -135.1522678502 2.18E-07 + 11 -135.1522678505 3.14E-08 + 12 -135.1522678504 5.03E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 26.57 s + SCF energy in the final basis set = -135.1522678504 + Total energy in the final basis set = -135.1522678504 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.521 -0.982 -0.824 -0.688 -0.560 -0.532 + -0.491 -0.430 -0.423 -0.408 -0.299 + -- Virtual -- + 0.068 0.103 0.109 0.133 0.148 0.163 0.174 0.223 + 0.247 0.295 0.308 0.350 0.371 0.381 0.441 0.461 + 0.474 0.496 0.506 0.512 0.524 0.535 0.552 0.584 + 0.590 0.620 0.643 0.691 0.738 0.789 0.844 0.849 + 0.891 0.948 0.972 1.010 1.018 1.049 1.097 1.106 + 1.120 1.156 1.175 1.195 1.211 1.216 1.258 1.262 + 1.327 1.341 1.381 1.384 1.410 1.429 1.467 1.532 + 1.553 1.569 1.612 1.660 1.687 1.732 1.827 1.868 + 2.232 2.294 2.325 2.345 2.415 2.437 2.491 2.538 + 2.569 2.640 2.676 2.754 2.806 2.814 2.834 2.851 + 2.888 2.912 2.957 2.983 2.987 3.024 3.066 3.074 + 3.086 3.112 3.138 3.159 3.217 3.263 3.282 3.313 + 3.336 3.357 3.388 3.408 3.421 3.437 3.472 3.491 + 3.510 3.516 3.548 3.610 3.637 3.670 3.742 3.758 + 3.764 3.800 3.804 3.830 3.837 3.886 3.898 3.930 + 3.960 3.971 4.011 4.019 4.043 4.079 4.104 4.126 + 4.148 4.163 4.201 4.261 4.284 4.312 4.335 4.363 + 4.413 4.428 4.502 4.638 4.688 4.766 4.798 4.818 + 4.836 4.870 4.913 4.946 5.011 5.038 5.057 5.143 + 5.222 5.275 5.297 5.319 5.338 5.359 5.395 5.468 + 5.484 5.522 5.671 5.744 5.793 5.807 5.862 5.895 + 5.976 6.099 6.133 6.715 12.143 12.913 13.469 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.521 -0.982 -0.824 -0.688 -0.560 -0.532 + -0.491 -0.430 -0.423 -0.408 -0.299 + -- Virtual -- + 0.068 0.103 0.109 0.133 0.148 0.163 0.174 0.223 + 0.247 0.295 0.308 0.350 0.371 0.381 0.441 0.461 + 0.474 0.496 0.506 0.512 0.524 0.535 0.552 0.584 + 0.590 0.620 0.643 0.691 0.738 0.789 0.844 0.849 + 0.891 0.948 0.972 1.010 1.018 1.049 1.097 1.106 + 1.120 1.156 1.175 1.195 1.211 1.216 1.258 1.262 + 1.327 1.341 1.381 1.384 1.410 1.429 1.467 1.532 + 1.553 1.569 1.612 1.660 1.687 1.732 1.827 1.868 + 2.232 2.294 2.325 2.345 2.415 2.437 2.491 2.538 + 2.569 2.640 2.676 2.754 2.806 2.814 2.834 2.851 + 2.888 2.912 2.957 2.983 2.987 3.024 3.066 3.074 + 3.086 3.112 3.138 3.159 3.217 3.263 3.282 3.313 + 3.336 3.357 3.388 3.408 3.421 3.437 3.472 3.491 + 3.510 3.516 3.548 3.610 3.637 3.670 3.742 3.758 + 3.764 3.800 3.804 3.830 3.837 3.886 3.898 3.930 + 3.960 3.971 4.011 4.019 4.043 4.079 4.104 4.126 + 4.148 4.163 4.201 4.261 4.284 4.312 4.335 4.363 + 4.413 4.428 4.502 4.638 4.688 4.766 4.798 4.818 + 4.836 4.870 4.913 4.946 5.011 5.038 5.057 5.143 + 5.222 5.275 5.297 5.319 5.338 5.359 5.395 5.468 + 5.484 5.522 5.671 5.744 5.793 5.807 5.862 5.895 + 5.976 6.099 6.133 6.715 12.143 12.913 13.469 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326331 0.000000 + 2 C -0.099548 0.000000 + 3 N -0.428012 0.000000 + 4 H 0.101192 0.000000 + 5 H 0.119189 0.000000 + 6 H 0.098965 0.000000 + 7 H 0.106172 0.000000 + 8 H 0.083718 0.000000 + 9 H 0.169817 0.000000 + 10 H 0.174838 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1113 Y 0.2998 Z 1.1558 + Tot 1.1992 + Quadrupole Moments (Debye-Ang) + XX -19.5598 XY -0.3854 YY -20.0624 + XZ -1.5783 YZ -1.4578 ZZ -22.1111 + Octopole Moments (Debye-Ang^2) + XXX -12.2183 XXY 2.8834 XYY -2.9099 + YYY 2.1882 XXZ 3.3280 XYZ 1.5207 + YYZ 2.5411 XZZ -0.5673 YZZ 1.5818 + ZZZ 4.4349 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.4091 XXXY -1.2419 XXYY -39.1473 + XYYY 0.1133 YYYY -60.5160 XXXZ 0.6870 + XXYZ -2.6715 XYYZ -0.1272 YYYZ -5.9815 + XXZZ -39.1256 XYZZ -1.9925 YYZZ -16.8537 + XZZZ 0.7155 YZZZ -3.0809 ZZZZ -40.6670 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001751 0.0076074 -0.0034790 -0.0001786 -0.0000294 -0.0001380 + 2 -0.0008925 -0.0030606 0.0010704 0.0000373 0.0000660 -0.0000137 + 3 0.0021827 -0.0055592 0.0050398 -0.0001329 -0.0001355 -0.0000563 + 7 8 9 10 + 1 -0.0029920 -0.0016288 0.0013021 -0.0002886 + 2 0.0018738 0.0016611 -0.0018849 0.0011431 + 3 0.0030663 -0.0010142 -0.0016114 -0.0017792 + Max gradient component = 7.607E-03 + RMS gradient = 2.471E-03 + Gradient time: CPU 6.07 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3009129547 -0.2397938395 -0.1677264533 + 2 C -0.0093270907 0.4753574584 0.0871948490 + 3 N -1.1391693160 -0.4150585651 -0.1779376439 + 4 H 2.1464249447 0.4304004136 -0.0232557006 + 5 H 1.3281265994 -0.6283892667 -1.1848000476 + 6 H 1.4157468369 -1.0795022428 0.5191095243 + 7 H -0.1245167171 1.3477083478 -0.5583905674 + 8 H -0.0164664811 0.8790210206 1.1083894142 + 9 H -1.0755075635 -1.2576703998 0.3795976067 + 10 H -2.0222273143 0.0363246061 0.0181767592 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152267850 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -60.000 -60.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.951501 0.034511 0.045009 0.073277 0.078817 0.083103 + 0.083747 0.102947 0.133236 0.159895 0.160000 0.168063 + 0.232473 0.332824 0.343249 0.346860 0.348685 0.349370 + 0.351898 0.371912 0.452890 0.462997 1.060248 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000004 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00060862 + Step Taken. Stepsize is 0.128511 + + Maximum Tolerance Cnvgd? + Gradient 0.002764 0.000300 NO + Displacement 0.061834 0.001200 NO + Energy change -0.000552 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.123176 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2965906559 -0.2351849823 -0.1709019355 + 2 C -0.0164017084 0.4736902386 0.0974538790 + 3 N -1.1330496144 -0.4233268592 -0.1791408534 + 4 H 2.1426859104 0.4344798008 -0.0251128141 + 5 H 1.3193209695 -0.6164739549 -1.1905875570 + 6 H 1.4189020781 -1.0803291262 0.5082476656 + 7 H -0.1045768362 1.3391493556 -0.5614049282 + 8 H -0.0127755447 0.8685834543 1.1230487615 + 9 H -1.0850727709 -1.2405027453 0.4136217714 + 10 H -2.0216262863 0.0283123514 -0.0148662488 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2781521538 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516070 + N ( 3) 2.436928 1.458783 + H ( 4) 1.088845 2.162919 3.389690 + H ( 5) 1.088879 2.152130 2.659784 1.772220 + H ( 6) 1.091088 2.154954 2.723346 1.761528 1.763836 + H ( 7) 2.143430 1.091279 2.076103 2.481174 2.499564 3.052707 + H ( 8) 2.146405 1.098999 2.149359 2.480471 3.054961 2.495184 + H ( 9) 2.650406 2.044622 1.010666 3.662851 2.957027 2.510876 + H ( 10) 3.332318 2.057159 1.010214 4.184086 3.600000 3.652392 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.751355 + H ( 9) 2.926885 2.470092 + H ( 10) 2.385807 2.456906 1.634205 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17703 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.34E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0998739198 3.50E-02 + 2 -134.9361753364 1.34E-02 + 3 -135.0998139624 4.02E-03 + 4 -135.1212668863 2.94E-03 + 5 -135.1523464146 2.70E-04 + 6 -135.1526054350 6.51E-05 + 7 -135.1526226746 1.32E-05 + 8 -135.1526234201 2.07E-06 + 9 -135.1526234377 7.59E-07 + 10 -135.1526234402 2.20E-07 + 11 -135.1526234405 3.17E-08 + 12 -135.1526234404 5.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.40 s wall 26.30 s + SCF energy in the final basis set = -135.1526234404 + Total energy in the final basis set = -135.1526234404 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.520 -0.984 -0.824 -0.687 -0.561 -0.533 + -0.491 -0.429 -0.424 -0.405 -0.302 + -- Virtual -- + 0.068 0.103 0.110 0.132 0.148 0.164 0.174 0.223 + 0.246 0.296 0.309 0.349 0.371 0.381 0.441 0.463 + 0.473 0.496 0.506 0.512 0.524 0.536 0.551 0.584 + 0.589 0.620 0.643 0.688 0.744 0.788 0.848 0.850 + 0.891 0.948 0.971 1.009 1.016 1.047 1.097 1.111 + 1.122 1.161 1.176 1.197 1.210 1.216 1.258 1.263 + 1.326 1.339 1.381 1.386 1.411 1.427 1.472 1.531 + 1.551 1.568 1.610 1.665 1.685 1.731 1.824 1.871 + 2.233 2.297 2.324 2.350 2.421 2.440 2.487 2.540 + 2.572 2.637 2.673 2.761 2.806 2.818 2.836 2.854 + 2.891 2.911 2.958 2.979 2.985 3.020 3.070 3.073 + 3.088 3.111 3.139 3.160 3.215 3.261 3.289 3.315 + 3.335 3.358 3.386 3.406 3.423 3.440 3.472 3.490 + 3.510 3.517 3.543 3.614 3.644 3.671 3.741 3.759 + 3.765 3.799 3.811 3.828 3.840 3.893 3.895 3.930 + 3.963 3.969 4.006 4.009 4.039 4.080 4.107 4.124 + 4.154 4.170 4.203 4.261 4.284 4.315 4.337 4.361 + 4.423 4.428 4.506 4.637 4.693 4.763 4.798 4.823 + 4.831 4.863 4.911 4.947 5.011 5.043 5.053 5.142 + 5.218 5.276 5.299 5.321 5.347 5.376 5.396 5.474 + 5.489 5.534 5.668 5.745 5.799 5.809 5.860 5.897 + 5.977 6.098 6.135 6.726 12.152 12.963 13.459 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.520 -0.984 -0.824 -0.687 -0.561 -0.533 + -0.491 -0.429 -0.424 -0.405 -0.302 + -- Virtual -- + 0.068 0.103 0.110 0.132 0.148 0.164 0.174 0.223 + 0.246 0.296 0.309 0.349 0.371 0.381 0.441 0.463 + 0.473 0.496 0.506 0.512 0.524 0.536 0.551 0.584 + 0.589 0.620 0.643 0.688 0.744 0.788 0.848 0.850 + 0.891 0.948 0.971 1.009 1.016 1.047 1.097 1.111 + 1.122 1.161 1.176 1.197 1.210 1.216 1.258 1.263 + 1.326 1.339 1.381 1.386 1.411 1.427 1.472 1.531 + 1.551 1.568 1.610 1.665 1.685 1.731 1.824 1.871 + 2.233 2.297 2.324 2.350 2.421 2.440 2.487 2.540 + 2.572 2.637 2.673 2.761 2.806 2.818 2.836 2.854 + 2.891 2.911 2.958 2.979 2.985 3.020 3.070 3.073 + 3.088 3.111 3.139 3.160 3.215 3.261 3.289 3.315 + 3.335 3.358 3.386 3.406 3.423 3.440 3.472 3.490 + 3.510 3.517 3.543 3.614 3.644 3.671 3.741 3.759 + 3.765 3.799 3.811 3.828 3.840 3.893 3.895 3.930 + 3.963 3.969 4.006 4.009 4.039 4.080 4.107 4.124 + 4.154 4.170 4.203 4.261 4.284 4.315 4.337 4.361 + 4.423 4.428 4.506 4.637 4.693 4.763 4.798 4.823 + 4.831 4.863 4.911 4.947 5.011 5.043 5.053 5.142 + 5.218 5.276 5.299 5.321 5.347 5.376 5.396 5.474 + 5.489 5.534 5.668 5.745 5.799 5.809 5.860 5.897 + 5.977 6.098 6.135 6.726 12.152 12.963 13.459 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326070 0.000000 + 2 C -0.101121 0.000000 + 3 N -0.422823 0.000000 + 4 H 0.100096 0.000000 + 5 H 0.119289 0.000000 + 6 H 0.098171 0.000000 + 7 H 0.105664 0.000000 + 8 H 0.084082 0.000000 + 9 H 0.168947 0.000000 + 10 H 0.173763 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1671 Y 0.3345 Z 1.1544 + Tot 1.2135 + Quadrupole Moments (Debye-Ang) + XX -19.5263 XY -0.3400 YY -20.2107 + XZ -1.5217 YZ -1.5488 ZZ -22.0069 + Octopole Moments (Debye-Ang^2) + XXX -12.4642 XXY 2.8312 XYY -2.7828 + YYY 2.3967 XXZ 3.1044 XYZ 1.6046 + YYZ 2.5806 XZZ -0.6618 YZZ 1.6125 + ZZZ 4.3865 + Hexadecapole Moments (Debye-Ang^3) + XXXX -163.5346 XXXY -1.3973 XXYY -39.0753 + XYYY -0.2269 YYYY -60.7259 XXXZ 1.2237 + XXYZ -2.7807 XYYZ -0.2164 YYYZ -6.1638 + XXZZ -38.9264 XYZZ -1.9861 YYZZ -16.8232 + XZZZ 0.8012 YZZZ -3.1903 ZZZZ -40.8645 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0011319 0.0006564 -0.0013627 0.0000653 0.0001903 -0.0002759 + 2 0.0005119 -0.0025934 0.0000026 -0.0001454 -0.0000691 0.0001728 + 3 0.0003030 -0.0022115 0.0041454 -0.0001207 -0.0000316 0.0000181 + 7 8 9 10 + 1 0.0003723 -0.0000319 0.0008454 0.0006726 + 2 0.0008640 0.0007725 0.0003080 0.0001760 + 3 0.0007307 0.0004195 -0.0017642 -0.0014887 + Max gradient component = 4.145E-03 + RMS gradient = 1.179E-03 + Gradient time: CPU 6.10 s wall 6.67 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2965906559 -0.2351849823 -0.1709019355 + 2 C -0.0164017084 0.4736902386 0.0974538790 + 3 N -1.1330496144 -0.4233268592 -0.1791408534 + 4 H 2.1426859104 0.4344798008 -0.0251128141 + 5 H 1.3193209695 -0.6164739549 -1.1905875570 + 6 H 1.4189020781 -1.0803291262 0.5082476656 + 7 H -0.1045768362 1.3391493556 -0.5614049282 + 8 H -0.0127755447 0.8685834543 1.1230487615 + 9 H -1.0850727709 -1.2405027453 0.4136217714 + 10 H -2.0216262863 0.0283123514 -0.0148662488 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152623440 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -60.000 -60.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.939355 0.024653 0.045027 0.073875 0.080212 0.083132 + 0.083751 0.111040 0.134964 0.159951 0.160000 0.161719 + 0.168025 0.233057 0.333084 0.344873 0.346885 0.349103 + 0.349465 0.356853 0.371879 0.455021 0.471244 1.081363 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000070 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00008290 + Step Taken. Stepsize is 0.049488 + + Maximum Tolerance Cnvgd? + Gradient 0.001381 0.000300 NO + Displacement 0.024839 0.001200 NO + Energy change -0.000356 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.043994 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2982264061 -0.2345129194 -0.1715830836 + 2 C -0.0175868547 0.4726990516 0.0996502079 + 3 N -1.1316390339 -0.4265349275 -0.1820441032 + 4 H 2.1427919258 0.4367700427 -0.0241403000 + 5 H 1.3189287915 -0.6120039077 -1.1926401456 + 6 H 1.4245207601 -1.0824288444 0.5038495402 + 7 H -0.1039842809 1.3354331062 -0.5624951746 + 8 H -0.0135902098 0.8634210525 1.1258997849 + 9 H -1.0937244732 -1.2336733356 0.4270285016 + 10 H -2.0199461778 0.0292282143 -0.0231674871 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2447154193 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518249 + N ( 3) 2.437463 1.459139 + H ( 4) 1.088876 2.164221 3.390004 + H ( 5) 1.088800 2.152410 2.657252 1.773152 + H ( 6) 1.091385 2.159045 2.726646 1.761435 1.763668 + H ( 7) 2.140967 1.090968 2.074933 2.478997 2.492845 3.052782 + H ( 8) 2.147041 1.098120 2.150520 2.480848 3.054196 2.498288 + H ( 9) 2.660467 2.043760 1.011869 3.670010 2.971649 2.523952 + H ( 10) 3.331945 2.054554 1.010966 4.182640 3.595404 3.657579 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.755461 + H ( 9) 2.925586 2.460267 + H ( 10) 2.380747 2.457986 1.629565 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2581 shell pairs + There are 17713 function pairs ( 22189 Cartesian) + Smallest overlap matrix eigenvalue = 8.35E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0968681945 3.50E-02 + 2 -134.9357988677 1.34E-02 + 3 -135.0997407071 4.02E-03 + 4 -135.1212507980 2.95E-03 + 5 -135.1523988024 2.73E-04 + 6 -135.1526628919 6.53E-05 + 7 -135.1526802445 1.32E-05 + 8 -135.1526809981 2.07E-06 + 9 -135.1526810157 7.59E-07 + 10 -135.1526810182 2.22E-07 + 11 -135.1526810185 3.20E-08 + 12 -135.1526810183 5.08E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.37 s wall 26.12 s + SCF energy in the final basis set = -135.1526810183 + Total energy in the final basis set = -135.1526810183 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.520 -0.984 -0.824 -0.686 -0.560 -0.534 + -0.490 -0.429 -0.423 -0.405 -0.303 + -- Virtual -- + 0.068 0.103 0.110 0.132 0.148 0.165 0.173 0.223 + 0.246 0.296 0.309 0.349 0.371 0.381 0.441 0.463 + 0.474 0.496 0.506 0.512 0.523 0.536 0.550 0.584 + 0.589 0.620 0.642 0.687 0.745 0.787 0.849 0.851 + 0.891 0.947 0.971 1.009 1.015 1.047 1.097 1.112 + 1.123 1.161 1.176 1.197 1.209 1.215 1.258 1.265 + 1.326 1.339 1.380 1.387 1.411 1.426 1.472 1.530 + 1.551 1.569 1.610 1.667 1.682 1.730 1.822 1.870 + 2.233 2.298 2.323 2.351 2.422 2.439 2.485 2.539 + 2.573 2.637 2.672 2.762 2.806 2.818 2.836 2.854 + 2.892 2.910 2.959 2.975 2.985 3.020 3.070 3.074 + 3.088 3.111 3.139 3.160 3.214 3.260 3.290 3.314 + 3.334 3.357 3.385 3.406 3.424 3.440 3.471 3.490 + 3.510 3.515 3.539 3.614 3.643 3.672 3.739 3.760 + 3.763 3.797 3.810 3.826 3.842 3.892 3.895 3.931 + 3.962 3.969 4.003 4.009 4.036 4.079 4.107 4.121 + 4.153 4.171 4.202 4.260 4.284 4.317 4.335 4.358 + 4.426 4.428 4.506 4.639 4.695 4.763 4.797 4.823 + 4.830 4.861 4.910 4.949 5.012 5.042 5.050 5.141 + 5.217 5.275 5.299 5.320 5.347 5.382 5.394 5.472 + 5.491 5.536 5.660 5.743 5.799 5.809 5.857 5.893 + 5.974 6.094 6.132 6.730 12.141 12.951 13.446 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.520 -0.984 -0.824 -0.686 -0.560 -0.534 + -0.490 -0.429 -0.423 -0.405 -0.303 + -- Virtual -- + 0.068 0.103 0.110 0.132 0.148 0.165 0.173 0.223 + 0.246 0.296 0.309 0.349 0.371 0.381 0.441 0.463 + 0.474 0.496 0.506 0.512 0.523 0.536 0.550 0.584 + 0.589 0.620 0.642 0.687 0.745 0.787 0.849 0.851 + 0.891 0.947 0.971 1.009 1.015 1.047 1.097 1.112 + 1.123 1.161 1.176 1.197 1.209 1.215 1.258 1.265 + 1.326 1.339 1.380 1.387 1.411 1.426 1.472 1.530 + 1.551 1.569 1.610 1.667 1.682 1.730 1.822 1.870 + 2.233 2.298 2.323 2.351 2.422 2.439 2.485 2.539 + 2.573 2.637 2.672 2.762 2.806 2.818 2.836 2.854 + 2.892 2.910 2.959 2.975 2.985 3.020 3.070 3.074 + 3.088 3.111 3.139 3.160 3.214 3.260 3.290 3.314 + 3.334 3.357 3.385 3.406 3.424 3.440 3.471 3.490 + 3.510 3.515 3.539 3.614 3.643 3.672 3.739 3.760 + 3.763 3.797 3.810 3.826 3.842 3.892 3.895 3.931 + 3.962 3.969 4.003 4.009 4.036 4.079 4.107 4.121 + 4.153 4.171 4.202 4.260 4.284 4.317 4.335 4.358 + 4.426 4.428 4.506 4.639 4.695 4.763 4.797 4.823 + 4.830 4.861 4.910 4.949 5.012 5.042 5.050 5.141 + 5.217 5.275 5.299 5.320 5.347 5.382 5.394 5.472 + 5.491 5.536 5.660 5.743 5.799 5.809 5.857 5.893 + 5.974 6.094 6.132 6.730 12.141 12.951 13.446 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325757 0.000000 + 2 C -0.103074 0.000000 + 3 N -0.420763 0.000000 + 4 H 0.099843 0.000000 + 5 H 0.119347 0.000000 + 6 H 0.098304 0.000000 + 7 H 0.106090 0.000000 + 8 H 0.084959 0.000000 + 9 H 0.168261 0.000000 + 10 H 0.172790 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1800 Y 0.3553 Z 1.1676 + Tot 1.2336 + Quadrupole Moments (Debye-Ang) + XX -19.5297 XY -0.3466 YY -20.2642 + XZ -1.5223 YZ -1.5819 ZZ -21.9717 + Octopole Moments (Debye-Ang^2) + XXX -12.5191 XXY 2.8317 XYY -2.7487 + YYY 2.5202 XXZ 3.1091 XYZ 1.6455 + YYZ 2.6192 XZZ -0.7094 YZZ 1.6352 + ZZZ 4.4348 + Hexadecapole Moments (Debye-Ang^3) + XXXX -163.9244 XXXY -1.4473 XXYY -39.1030 + XYYY -0.3514 YYYY -60.8059 XXXZ 1.3026 + XXYZ -2.8394 XYYZ -0.2545 YYYZ -6.2203 + XXZZ -38.9436 XYZZ -1.9786 YYZZ -16.8121 + XZZZ 0.7736 YZZZ -3.2271 ZZZZ -40.9264 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005048 -0.0010347 -0.0002381 0.0000390 0.0000607 -0.0000281 + 2 0.0002716 -0.0011076 0.0003226 -0.0001320 -0.0001059 -0.0000461 + 3 -0.0000780 -0.0009123 0.0023498 -0.0000136 -0.0000057 0.0000453 + 7 8 9 10 + 1 0.0005985 0.0002796 0.0003487 0.0004792 + 2 0.0003811 0.0002638 0.0000490 0.0001035 + 3 0.0001954 0.0002875 -0.0009013 -0.0009670 + Max gradient component = 2.350E-03 + RMS gradient = 6.343E-04 + Gradient time: CPU 5.96 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2982264061 -0.2345129194 -0.1715830836 + 2 C -0.0175868547 0.4726990516 0.0996502079 + 3 N -1.1316390339 -0.4265349275 -0.1820441032 + 4 H 2.1427919258 0.4367700427 -0.0241403000 + 5 H 1.3189287915 -0.6120039077 -1.1926401456 + 6 H 1.4245207601 -1.0824288444 0.5038495402 + 7 H -0.1039842809 1.3354331062 -0.5624951746 + 8 H -0.0135902098 0.8634210525 1.1258997849 + 9 H -1.0937244732 -1.2336733356 0.4270285016 + 10 H -2.0199461778 0.0292282143 -0.0231674871 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152681018 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -60.000 -60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017856 0.045054 0.073298 0.079809 0.083115 0.083764 + 0.102576 0.133353 0.159597 0.159978 0.160000 0.163300 + 0.168028 0.233459 0.328592 0.339329 0.347142 0.347457 + 0.349270 0.349885 0.378026 0.453400 0.457285 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004317 + Step Taken. Stepsize is 0.039347 + + Maximum Tolerance Cnvgd? + Gradient 0.001069 0.000300 NO + Displacement 0.019892 0.001200 NO + Energy change -0.000058 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.034533 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3009181849 -0.2342619366 -0.1722475475 + 2 C -0.0169848274 0.4712077614 0.0996842895 + 3 N -1.1314183260 -0.4292782063 -0.1856778837 + 4 H 2.1441323601 0.4382043855 -0.0223878053 + 5 H 1.3213205868 -0.6085548864 -1.1944078940 + 6 H 1.4277481891 -1.0840091522 0.5007316493 + 7 H -0.1069580325 1.3326742565 -0.5630834423 + 8 H -0.0158685789 0.8584346645 1.1263053466 + 9 H -1.1007303474 -1.2274312799 0.4371739115 + 10 H -2.0181623556 0.0314119265 -0.0257328834 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1974199693 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519376 + N ( 3) 2.440179 1.460914 + H ( 4) 1.088889 2.164814 3.392407 + H ( 5) 1.088726 2.152121 2.658120 1.773797 + H ( 6) 1.091356 2.160276 2.729316 1.761816 1.763769 + H ( 7) 2.142465 1.090633 2.072783 2.481902 2.491369 3.054077 + H ( 8) 2.148058 1.097222 2.150339 2.482276 3.053824 2.499692 + H ( 9) 2.669400 2.042983 1.012884 3.676231 2.985196 2.533340 + H ( 10) 3.332918 2.052769 1.011994 4.182127 3.595484 3.660004 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.757053 + H ( 9) 2.922711 2.450033 + H ( 10) 2.373759 2.453638 1.625008 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2581 shell pairs + There are 17713 function pairs ( 22189 Cartesian) + Smallest overlap matrix eigenvalue = 8.37E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0933198635 3.50E-02 + 2 -134.9354188097 1.34E-02 + 3 -135.0996910038 4.03E-03 + 4 -135.1212261480 2.95E-03 + 5 -135.1524173631 2.76E-04 + 6 -135.1526879408 6.56E-05 + 7 -135.1527054456 1.33E-05 + 8 -135.1527062069 2.08E-06 + 9 -135.1527062247 7.70E-07 + 10 -135.1527062272 2.22E-07 + 11 -135.1527062275 3.21E-08 + 12 -135.1527062274 5.12E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.39 s wall 25.38 s + SCF energy in the final basis set = -135.1527062274 + Total energy in the final basis set = -135.1527062274 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.430 -0.423 -0.404 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.148 0.165 0.173 0.222 + 0.246 0.296 0.309 0.349 0.371 0.381 0.440 0.463 + 0.475 0.496 0.506 0.512 0.523 0.536 0.549 0.584 + 0.589 0.620 0.641 0.687 0.745 0.785 0.849 0.851 + 0.891 0.946 0.970 1.009 1.015 1.047 1.098 1.113 + 1.122 1.161 1.175 1.197 1.208 1.215 1.259 1.267 + 1.325 1.339 1.380 1.387 1.410 1.426 1.471 1.530 + 1.551 1.570 1.610 1.668 1.678 1.728 1.820 1.869 + 2.233 2.299 2.322 2.351 2.422 2.438 2.483 2.537 + 2.574 2.637 2.671 2.763 2.805 2.818 2.836 2.854 + 2.892 2.908 2.959 2.973 2.985 3.020 3.070 3.074 + 3.089 3.112 3.139 3.160 3.214 3.259 3.291 3.314 + 3.333 3.356 3.385 3.407 3.425 3.440 3.471 3.490 + 3.509 3.514 3.537 3.612 3.640 3.673 3.737 3.761 + 3.762 3.796 3.809 3.825 3.843 3.891 3.895 3.932 + 3.960 3.969 4.003 4.009 4.035 4.077 4.106 4.117 + 4.151 4.172 4.201 4.259 4.284 4.317 4.335 4.355 + 4.423 4.433 4.507 4.640 4.696 4.764 4.797 4.823 + 4.829 4.862 4.908 4.951 5.014 5.040 5.047 5.140 + 5.215 5.275 5.298 5.318 5.346 5.383 5.393 5.470 + 5.493 5.538 5.651 5.740 5.800 5.808 5.854 5.888 + 5.970 6.087 6.128 6.733 12.126 12.928 13.441 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.430 -0.423 -0.404 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.148 0.165 0.173 0.222 + 0.246 0.296 0.309 0.349 0.371 0.381 0.440 0.463 + 0.475 0.496 0.506 0.512 0.523 0.536 0.549 0.584 + 0.589 0.620 0.641 0.687 0.745 0.785 0.849 0.851 + 0.891 0.946 0.970 1.009 1.015 1.047 1.098 1.113 + 1.122 1.161 1.175 1.197 1.208 1.215 1.259 1.267 + 1.325 1.339 1.380 1.387 1.410 1.426 1.471 1.530 + 1.551 1.570 1.610 1.668 1.678 1.728 1.820 1.869 + 2.233 2.299 2.322 2.351 2.422 2.438 2.483 2.537 + 2.574 2.637 2.671 2.763 2.805 2.818 2.836 2.854 + 2.892 2.908 2.959 2.973 2.985 3.020 3.070 3.074 + 3.089 3.112 3.139 3.160 3.214 3.259 3.291 3.314 + 3.333 3.356 3.385 3.407 3.425 3.440 3.471 3.490 + 3.509 3.514 3.537 3.612 3.640 3.673 3.737 3.761 + 3.762 3.796 3.809 3.825 3.843 3.891 3.895 3.932 + 3.960 3.969 4.003 4.009 4.035 4.077 4.106 4.117 + 4.151 4.172 4.201 4.259 4.284 4.317 4.335 4.355 + 4.423 4.433 4.507 4.640 4.696 4.764 4.797 4.823 + 4.829 4.862 4.908 4.951 5.014 5.040 5.047 5.140 + 5.215 5.275 5.298 5.318 5.346 5.383 5.393 5.470 + 5.493 5.538 5.651 5.740 5.800 5.808 5.854 5.888 + 5.970 6.087 6.128 6.733 12.126 12.928 13.441 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325188 0.000000 + 2 C -0.105082 0.000000 + 3 N -0.419236 0.000000 + 4 H 0.099829 0.000000 + 5 H 0.119389 0.000000 + 6 H 0.098486 0.000000 + 7 H 0.106548 0.000000 + 8 H 0.085938 0.000000 + 9 H 0.167426 0.000000 + 10 H 0.171890 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1806 Y 0.3761 Z 1.1862 + Tot 1.2574 + Quadrupole Moments (Debye-Ang) + XX -19.5397 XY -0.3674 YY -20.3095 + XZ -1.5430 YZ -1.6057 ZZ -21.9469 + Octopole Moments (Debye-Ang^2) + XXX -12.5224 XXY 2.8632 XYY -2.7238 + YYY 2.6518 XXZ 3.1655 XYZ 1.6811 + YYZ 2.6663 XZZ -0.7441 YZZ 1.6582 + ZZZ 4.5223 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.4933 XXXY -1.5010 XXYY -39.1694 + XYYY -0.4764 YYYY -60.8470 XXXZ 1.2677 + XXYZ -2.8842 XYYZ -0.2841 YYYZ -6.2496 + XXZZ -38.9933 XYZZ -1.9829 YYZZ -16.8013 + XZZZ 0.7236 YZZZ -3.2519 ZZZZ -40.9652 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001918 -0.0008671 0.0002335 0.0000314 -0.0000714 0.0000092 + 2 -0.0000758 -0.0000786 0.0003191 -0.0000901 -0.0000792 -0.0000834 + 3 -0.0001376 -0.0000766 0.0006102 0.0000381 0.0000080 0.0000338 + 7 8 9 10 + 1 0.0002314 0.0002196 -0.0000411 0.0000627 + 2 0.0000268 -0.0000974 0.0000166 0.0001420 + 3 0.0000255 0.0000276 -0.0001480 -0.0003809 + Max gradient component = 8.671E-04 + RMS gradient = 2.374E-04 + Gradient time: CPU 6.04 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3009181849 -0.2342619366 -0.1722475475 + 2 C -0.0169848274 0.4712077614 0.0996842895 + 3 N -1.1314183260 -0.4292782063 -0.1856778837 + 4 H 2.1441323601 0.4382043855 -0.0223878053 + 5 H 1.3213205868 -0.6085548864 -1.1944078940 + 6 H 1.4277481891 -1.0840091522 0.5007316493 + 7 H -0.1069580325 1.3326742565 -0.5630834423 + 8 H -0.0158685789 0.8584346645 1.1263053466 + 9 H -1.1007303474 -1.2274312799 0.4371739115 + 10 H -2.0181623556 0.0314119265 -0.0257328834 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152706227 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -60.000 -60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018291 0.045018 0.067855 0.076794 0.083120 0.083758 + 0.093615 0.133482 0.159555 0.159998 0.160320 0.163737 + 0.167988 0.232623 0.330332 0.337995 0.346948 0.347174 + 0.349229 0.349733 0.377310 0.455611 0.457659 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000456 + Step Taken. Stepsize is 0.008629 + + Maximum Tolerance Cnvgd? + Gradient 0.000354 0.000300 NO + Displacement 0.005001 0.001200 NO + Energy change -0.000025 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007746 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3013997295 -0.2343318594 -0.1723969411 + 2 C -0.0162814533 0.4710261701 0.0988947962 + 3 N -1.1314726971 -0.4299307941 -0.1866893530 + 4 H 2.1446142870 0.4378658192 -0.0215901626 + 5 H 1.3226817200 -0.6080717750 -1.1947284640 + 6 H 1.4270752658 -1.0844383819 0.5002508016 + 7 H -0.1085150200 1.3328962246 -0.5630347786 + 8 H -0.0169950241 0.8579088842 1.1255683032 + 9 H -1.1010836849 -1.2265082524 0.4385051088 + 10 H -2.0174262698 0.0319814975 -0.0244215699 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1874003607 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519017 + N ( 3) 2.440765 1.461825 + H ( 4) 1.088854 2.164506 3.393092 + H ( 5) 1.088713 2.151914 2.659088 1.773644 + H ( 6) 1.091298 2.159591 2.728816 1.761985 1.763740 + H ( 7) 2.143983 1.090632 2.072592 2.484116 2.492934 3.054852 + H ( 8) 2.148457 1.097150 2.150026 2.482934 3.054114 2.499815 + H ( 9) 2.670120 2.042977 1.013078 3.676464 2.987399 2.532900 + H ( 10) 3.332780 2.052449 1.012229 4.181786 3.596611 3.658725 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756522 + H ( 9) 2.922127 2.447876 + H ( 10) 2.372009 2.450787 1.624125 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17703 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.38E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0925457640 3.50E-02 + 2 -134.9353477402 1.34E-02 + 3 -135.0996866807 4.03E-03 + 4 -135.1212199421 2.95E-03 + 5 -135.1524184727 2.77E-04 + 6 -135.1526906749 6.57E-05 + 7 -135.1527082387 1.33E-05 + 8 -135.1527090018 2.09E-06 + 9 -135.1527090197 7.75E-07 + 10 -135.1527090222 2.22E-07 + 11 -135.1527090225 3.20E-08 + 12 -135.1527090224 5.12E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 27.06 s + SCF energy in the final basis set = -135.1527090224 + Total energy in the final basis set = -135.1527090224 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.429 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.148 0.165 0.173 0.222 + 0.246 0.296 0.309 0.349 0.371 0.381 0.440 0.462 + 0.475 0.496 0.506 0.512 0.523 0.536 0.549 0.584 + 0.589 0.620 0.641 0.687 0.745 0.784 0.849 0.851 + 0.891 0.946 0.970 1.009 1.015 1.047 1.098 1.112 + 1.122 1.161 1.175 1.197 1.209 1.214 1.259 1.268 + 1.325 1.339 1.380 1.387 1.410 1.426 1.471 1.530 + 1.550 1.570 1.611 1.668 1.678 1.728 1.820 1.869 + 2.233 2.299 2.322 2.351 2.422 2.438 2.483 2.537 + 2.574 2.637 2.671 2.763 2.804 2.817 2.836 2.853 + 2.892 2.907 2.959 2.972 2.985 3.020 3.069 3.074 + 3.089 3.111 3.139 3.160 3.214 3.260 3.291 3.313 + 3.333 3.356 3.385 3.407 3.426 3.439 3.471 3.490 + 3.509 3.514 3.536 3.612 3.639 3.673 3.736 3.761 + 3.762 3.795 3.809 3.825 3.843 3.890 3.895 3.932 + 3.959 3.969 4.003 4.009 4.035 4.077 4.106 4.117 + 4.151 4.171 4.201 4.260 4.284 4.317 4.336 4.354 + 4.423 4.435 4.506 4.641 4.696 4.765 4.797 4.823 + 4.830 4.862 4.907 4.952 5.014 5.039 5.047 5.140 + 5.215 5.274 5.298 5.317 5.346 5.382 5.393 5.469 + 5.493 5.538 5.649 5.739 5.800 5.808 5.853 5.887 + 5.969 6.086 6.127 6.733 12.122 12.918 13.443 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.429 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.148 0.165 0.173 0.222 + 0.246 0.296 0.309 0.349 0.371 0.381 0.440 0.462 + 0.475 0.496 0.506 0.512 0.523 0.536 0.549 0.584 + 0.589 0.620 0.641 0.687 0.745 0.784 0.849 0.851 + 0.891 0.946 0.970 1.009 1.015 1.047 1.098 1.112 + 1.122 1.161 1.175 1.197 1.209 1.214 1.259 1.268 + 1.325 1.339 1.380 1.387 1.410 1.426 1.471 1.530 + 1.550 1.570 1.611 1.668 1.678 1.728 1.820 1.869 + 2.233 2.299 2.322 2.351 2.422 2.438 2.483 2.537 + 2.574 2.637 2.671 2.763 2.804 2.817 2.836 2.853 + 2.892 2.907 2.959 2.972 2.985 3.020 3.069 3.074 + 3.089 3.111 3.139 3.160 3.214 3.260 3.291 3.313 + 3.333 3.356 3.385 3.407 3.426 3.439 3.471 3.490 + 3.509 3.514 3.536 3.612 3.639 3.673 3.736 3.761 + 3.762 3.795 3.809 3.825 3.843 3.890 3.895 3.932 + 3.959 3.969 4.003 4.009 4.035 4.077 4.106 4.117 + 4.151 4.171 4.201 4.260 4.284 4.317 4.336 4.354 + 4.423 4.435 4.506 4.641 4.696 4.765 4.797 4.823 + 4.830 4.862 4.907 4.952 5.014 5.039 5.047 5.140 + 5.215 5.274 5.298 5.317 5.346 5.382 5.393 5.469 + 5.493 5.538 5.649 5.739 5.800 5.808 5.853 5.887 + 5.969 6.086 6.127 6.733 12.122 12.918 13.443 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324998 0.000000 + 2 C -0.105480 0.000000 + 3 N -0.419042 0.000000 + 4 H 0.099870 0.000000 + 5 H 0.119417 0.000000 + 6 H 0.098507 0.000000 + 7 H 0.106661 0.000000 + 8 H 0.086159 0.000000 + 9 H 0.167225 0.000000 + 10 H 0.171681 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1765 Y 0.3807 Z 1.1919 + Tot 1.2636 + Quadrupole Moments (Debye-Ang) + XX -19.5459 XY -0.3770 YY -20.3151 + XZ -1.5543 YZ -1.6084 ZZ -21.9454 + Octopole Moments (Debye-Ang^2) + XXX -12.4999 XXY 2.8770 XYY -2.7199 + YYY 2.6819 XXZ 3.1918 XYZ 1.6876 + YYZ 2.6808 XZZ -0.7470 YZZ 1.6630 + ZZZ 4.5544 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.6076 XXXY -1.5209 XXYY -39.1892 + XYYY -0.5071 YYYY -60.8643 XXXZ 1.2245 + XXYZ -2.8874 XYYZ -0.2892 YYYZ -6.2506 + XXZZ -38.9996 XYZZ -1.9885 YYZZ -16.8031 + XZZZ 0.7057 YZZZ -3.2538 ZZZZ -40.9666 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001648 -0.0001570 0.0001021 0.0000067 -0.0000620 -0.0000273 + 2 -0.0001392 0.0000189 0.0001357 -0.0000887 -0.0000675 -0.0000662 + 3 -0.0000537 -0.0001175 0.0002782 0.0000198 0.0000128 0.0000196 + 7 8 9 10 + 1 0.0000041 0.0000754 -0.0000944 -0.0000124 + 2 0.0000699 -0.0000810 0.0000282 0.0001899 + 3 0.0001140 -0.0000086 -0.0000155 -0.0002492 + Max gradient component = 2.782E-04 + RMS gradient = 1.088E-04 + Gradient time: CPU 6.07 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3013997295 -0.2343318594 -0.1723969411 + 2 C -0.0162814533 0.4710261701 0.0988947962 + 3 N -1.1314726971 -0.4299307941 -0.1866893530 + 4 H 2.1446142870 0.4378658192 -0.0215901626 + 5 H 1.3226817200 -0.6080717750 -1.1947284640 + 6 H 1.4270752658 -1.0844383819 0.5002508016 + 7 H -0.1085150200 1.3328962246 -0.5630347786 + 8 H -0.0169950241 0.8579088842 1.1255683032 + 9 H -1.1010836849 -1.2265082524 0.4385051088 + 10 H -2.0174262698 0.0319814975 -0.0244215699 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152709022 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -60.000 -60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019165 0.040982 0.058560 0.076108 0.083118 0.083752 + 0.094980 0.133685 0.158847 0.159915 0.160143 0.161851 + 0.168026 0.232680 0.331564 0.338859 0.345769 0.347157 + 0.349030 0.349499 0.357344 0.455215 0.458879 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003194 + + Maximum Tolerance Cnvgd? + Gradient 0.000118 0.000300 YES + Displacement 0.001743 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003480 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3013160562 -0.2343081461 -0.1724317457 + 2 C -0.0160369512 0.4710591878 0.0984622589 + 3 N -1.1315318144 -0.4301302156 -0.1868439951 + 4 H 2.1448060719 0.4374415182 -0.0211292974 + 5 H 1.3232266958 -0.6078477192 -1.1948295249 + 6 H 1.4262181323 -1.0846270496 0.5000638049 + 7 H -0.1088709205 1.3332248489 -0.5630441250 + 8 H -0.0172959757 0.8581373162 1.1251302732 + 9 H -1.1005449810 -1.2264335479 0.4386533594 + 10 H -2.0172894601 0.0318813401 -0.0236732678 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1873374330 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518666 + N ( 3) 2.440759 1.462146 + H ( 4) 1.088860 2.164411 3.393307 + H ( 5) 1.088719 2.151806 2.659597 1.773470 + H ( 6) 1.091280 2.159061 2.728057 1.762017 1.763686 + H ( 7) 2.144380 1.090660 2.072868 2.484987 2.493556 3.054948 + H ( 8) 2.148451 1.097214 2.149984 2.483059 3.054231 2.499755 + H ( 9) 2.669583 2.042883 1.013068 3.675892 2.987572 2.531484 + H ( 10) 3.332586 2.052512 1.012248 4.181809 3.597208 3.657682 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756140 + H ( 9) 2.922100 2.447471 + H ( 10) 2.372020 2.449984 1.624045 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17703 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.38E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0925290141 3.50E-02 + 2 -134.9353437462 1.34E-02 + 3 -135.0996872578 4.03E-03 + 4 -135.1212199702 2.95E-03 + 5 -135.1524186224 2.77E-04 + 6 -135.1526910147 6.57E-05 + 7 -135.1527085974 1.33E-05 + 8 -135.1527093609 2.09E-06 + 9 -135.1527093788 7.75E-07 + 10 -135.1527093813 2.22E-07 + 11 -135.1527093816 3.20E-08 + 12 -135.1527093815 5.12E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.24 s wall 26.03 s + SCF energy in the final basis set = -135.1527093815 + Total energy in the final basis set = -135.1527093815 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.429 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.148 0.165 0.173 0.222 + 0.246 0.296 0.309 0.349 0.371 0.381 0.440 0.462 + 0.475 0.496 0.506 0.512 0.523 0.536 0.549 0.584 + 0.589 0.620 0.641 0.687 0.745 0.784 0.849 0.851 + 0.891 0.946 0.970 1.009 1.015 1.047 1.098 1.112 + 1.122 1.161 1.175 1.197 1.209 1.214 1.259 1.268 + 1.325 1.339 1.380 1.387 1.410 1.426 1.471 1.530 + 1.550 1.570 1.611 1.668 1.678 1.728 1.820 1.869 + 2.233 2.299 2.322 2.351 2.422 2.438 2.483 2.537 + 2.574 2.637 2.671 2.763 2.804 2.817 2.836 2.853 + 2.892 2.907 2.959 2.972 2.985 3.020 3.069 3.074 + 3.089 3.111 3.139 3.160 3.214 3.260 3.291 3.313 + 3.333 3.356 3.385 3.407 3.426 3.439 3.471 3.490 + 3.509 3.514 3.536 3.612 3.639 3.673 3.736 3.761 + 3.762 3.795 3.809 3.826 3.843 3.890 3.895 3.932 + 3.959 3.969 4.003 4.009 4.035 4.077 4.106 4.117 + 4.151 4.171 4.201 4.260 4.284 4.317 4.336 4.354 + 4.422 4.435 4.506 4.641 4.696 4.765 4.798 4.823 + 4.830 4.862 4.907 4.952 5.014 5.039 5.047 5.140 + 5.215 5.275 5.298 5.317 5.346 5.382 5.393 5.469 + 5.493 5.538 5.649 5.739 5.800 5.809 5.853 5.887 + 5.969 6.085 6.126 6.733 12.121 12.916 13.445 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.429 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.148 0.165 0.173 0.222 + 0.246 0.296 0.309 0.349 0.371 0.381 0.440 0.462 + 0.475 0.496 0.506 0.512 0.523 0.536 0.549 0.584 + 0.589 0.620 0.641 0.687 0.745 0.784 0.849 0.851 + 0.891 0.946 0.970 1.009 1.015 1.047 1.098 1.112 + 1.122 1.161 1.175 1.197 1.209 1.214 1.259 1.268 + 1.325 1.339 1.380 1.387 1.410 1.426 1.471 1.530 + 1.550 1.570 1.611 1.668 1.678 1.728 1.820 1.869 + 2.233 2.299 2.322 2.351 2.422 2.438 2.483 2.537 + 2.574 2.637 2.671 2.763 2.804 2.817 2.836 2.853 + 2.892 2.907 2.959 2.972 2.985 3.020 3.069 3.074 + 3.089 3.111 3.139 3.160 3.214 3.260 3.291 3.313 + 3.333 3.356 3.385 3.407 3.426 3.439 3.471 3.490 + 3.509 3.514 3.536 3.612 3.639 3.673 3.736 3.761 + 3.762 3.795 3.809 3.826 3.843 3.890 3.895 3.932 + 3.959 3.969 4.003 4.009 4.035 4.077 4.106 4.117 + 4.151 4.171 4.201 4.260 4.284 4.317 4.336 4.354 + 4.422 4.435 4.506 4.641 4.696 4.765 4.798 4.823 + 4.830 4.862 4.907 4.952 5.014 5.039 5.047 5.140 + 5.215 5.275 5.298 5.317 5.346 5.382 5.393 5.469 + 5.493 5.538 5.649 5.739 5.800 5.809 5.853 5.887 + 5.969 6.085 6.126 6.733 12.121 12.916 13.445 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324942 0.000000 + 2 C -0.105510 0.000000 + 3 N -0.419047 0.000000 + 4 H 0.099888 0.000000 + 5 H 0.119428 0.000000 + 6 H 0.098480 0.000000 + 7 H 0.106678 0.000000 + 8 H 0.086179 0.000000 + 9 H 0.167189 0.000000 + 10 H 0.171658 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1745 Y 0.3816 Z 1.1932 + Tot 1.2649 + Quadrupole Moments (Debye-Ang) + XX -19.5474 XY -0.3799 YY -20.3155 + XZ -1.5580 YZ -1.6085 ZZ -21.9461 + Octopole Moments (Debye-Ang^2) + XXX -12.4871 XXY 2.8813 XYY -2.7180 + YYY 2.6878 XXZ 3.1990 XYZ 1.6886 + YYZ 2.6850 XZZ -0.7457 YZZ 1.6637 + ZZZ 4.5627 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.5987 XXXY -1.5308 XXYY -39.1955 + XYYY -0.5182 YYYY -60.8731 XXXZ 1.2095 + XXYZ -2.8848 XYYZ -0.2896 YYYZ -6.2487 + XXZZ -38.9962 XYZZ -1.9913 YYZZ -16.8050 + XZZZ 0.7023 YZZZ -3.2522 ZZZZ -40.9636 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000356 0.0001782 -0.0000348 0.0000196 -0.0000408 -0.0000510 + 2 -0.0000906 -0.0000611 0.0000211 -0.0000974 -0.0000628 -0.0000538 + 3 -0.0000009 -0.0002168 0.0002625 0.0000032 0.0000128 0.0000151 + 7 8 9 10 + 1 -0.0000445 0.0000262 -0.0000767 -0.0000119 + 2 0.0001231 -0.0000370 0.0000603 0.0001982 + 3 0.0001701 0.0000088 -0.0000169 -0.0002378 + Max gradient component = 2.625E-04 + RMS gradient = 1.061E-04 + Gradient time: CPU 6.00 s wall 6.49 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3013160562 -0.2343081461 -0.1724317457 + 2 C -0.0160369512 0.4710591878 0.0984622589 + 3 N -1.1315318144 -0.4301302156 -0.1868439951 + 4 H 2.1448060719 0.4374415182 -0.0211292974 + 5 H 1.3232266958 -0.6078477192 -1.1948295249 + 6 H 1.4262181323 -1.0846270496 0.5000638049 + 7 H -0.1088709205 1.3332248489 -0.5630441250 + 8 H -0.0172959757 0.8581373162 1.1251302732 + 9 H -1.1005449810 -1.2264335479 0.4386533594 + 10 H -2.0172894601 0.0318813401 -0.0236732678 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152709382 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -60.000 -60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019147 0.029221 0.067162 0.076599 0.083118 0.083712 + 0.098512 0.133369 0.155274 0.159678 0.160072 0.162689 + 0.167838 0.233762 0.325696 0.339286 0.346739 0.347186 + 0.349240 0.349673 0.358669 0.454301 0.457264 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001614 + + Maximum Tolerance Cnvgd? + Gradient 0.000039 0.000300 YES + Displacement 0.001206 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518666 + N ( 3) 2.440759 1.462146 + H ( 4) 1.088860 2.164411 3.393307 + H ( 5) 1.088719 2.151806 2.659597 1.773470 + H ( 6) 1.091280 2.159061 2.728057 1.762017 1.763686 + H ( 7) 2.144380 1.090660 2.072868 2.484987 2.493556 3.054948 + H ( 8) 2.148451 1.097214 2.149984 2.483059 3.054231 2.499755 + H ( 9) 2.669583 2.042883 1.013068 3.675892 2.987572 2.531484 + H ( 10) 3.332586 2.052512 1.012248 4.181809 3.597208 3.657682 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756140 + H ( 9) 2.922100 2.447471 + H ( 10) 2.372020 2.449984 1.624045 + + Final energy is -135.152709381532 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3013160562 -0.2343081461 -0.1724317457 + 2 C -0.0160369512 0.4710591878 0.0984622589 + 3 N -1.1315318144 -0.4301302156 -0.1868439951 + 4 H 2.1448060719 0.4374415182 -0.0211292974 + 5 H 1.3232266958 -0.6078477192 -1.1948295249 + 6 H 1.4262181323 -1.0846270496 0.5000638049 + 7 H -0.1088709205 1.3332248489 -0.5630441250 + 8 H -0.0172959757 0.8581373162 1.1251302732 + 9 H -1.1005449810 -1.2264335479 0.4386533594 + 10 H -2.0172894601 0.0318813401 -0.0236732678 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090660 +H 1 1.097214 2 106.771221 +N 1 1.462146 2 107.694125 3 -122.257259 0 +H 4 1.012248 1 110.782069 2 60.000005 0 +H 4 1.013068 1 109.916785 2 177.572325 0 +C 1 1.518666 2 109.439108 3 118.281424 0 +H 7 1.088719 1 110.140635 2 62.322454 0 +H 7 1.088860 1 111.139416 2 -58.657853 0 +H 7 1.091280 1 110.564864 2 -178.390072 0 +$end + +PES scan, value: -60.0000 energy: -135.1527093815 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518666 + N ( 3) 2.440759 1.462146 + H ( 4) 1.088860 2.164411 3.393307 + H ( 5) 1.088719 2.151806 2.659597 1.773470 + H ( 6) 1.091280 2.159061 2.728057 1.762017 1.763686 + H ( 7) 2.144380 1.090660 2.072868 2.484987 2.493556 3.054948 + H ( 8) 2.148451 1.097214 2.149984 2.483059 3.054231 2.499755 + H ( 9) 2.669583 2.042883 1.013068 3.675892 2.987572 2.531484 + H ( 10) 3.332586 2.052512 1.012248 4.181809 3.597208 3.657682 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756140 + H ( 9) 2.922100 2.447471 + H ( 10) 2.372020 2.449984 1.624045 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000032 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0925290110 3.50E-02 + 2 -134.9353437430 1.34E-02 + 3 -135.0996872547 4.03E-03 + 4 -135.1212199670 2.95E-03 + 5 -135.1524186192 2.77E-04 + 6 -135.1526910115 6.57E-05 + 7 -135.1527085942 1.33E-05 + 8 -135.1527093577 2.09E-06 + 9 -135.1527093756 7.75E-07 + 10 -135.1527093782 2.22E-07 + 11 -135.1527093784 3.20E-08 + 12 -135.1527093784 5.12E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 24.93 s + SCF energy in the final basis set = -135.1527093784 + Total energy in the final basis set = -135.1527093784 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.429 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.148 0.165 0.173 0.222 + 0.246 0.296 0.309 0.349 0.371 0.381 0.440 0.462 + 0.475 0.496 0.506 0.512 0.523 0.536 0.549 0.584 + 0.589 0.620 0.641 0.687 0.745 0.784 0.849 0.851 + 0.891 0.946 0.970 1.009 1.015 1.047 1.098 1.112 + 1.122 1.161 1.175 1.197 1.209 1.214 1.259 1.268 + 1.325 1.339 1.380 1.387 1.410 1.426 1.471 1.530 + 1.550 1.570 1.611 1.668 1.678 1.728 1.820 1.869 + 2.233 2.299 2.322 2.351 2.422 2.438 2.483 2.537 + 2.574 2.637 2.671 2.763 2.804 2.817 2.836 2.853 + 2.892 2.907 2.959 2.972 2.985 3.020 3.069 3.074 + 3.089 3.111 3.139 3.160 3.214 3.260 3.291 3.313 + 3.333 3.356 3.385 3.407 3.426 3.439 3.471 3.490 + 3.509 3.514 3.536 3.612 3.639 3.673 3.736 3.761 + 3.762 3.795 3.809 3.826 3.843 3.890 3.895 3.932 + 3.959 3.969 4.003 4.009 4.035 4.077 4.106 4.117 + 4.151 4.171 4.201 4.260 4.284 4.317 4.336 4.354 + 4.422 4.435 4.506 4.641 4.696 4.765 4.798 4.823 + 4.830 4.862 4.907 4.952 5.014 5.039 5.047 5.140 + 5.215 5.275 5.298 5.317 5.346 5.382 5.393 5.469 + 5.493 5.538 5.649 5.739 5.800 5.809 5.853 5.887 + 5.969 6.085 6.126 6.733 12.121 12.916 13.445 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.429 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.148 0.165 0.173 0.222 + 0.246 0.296 0.309 0.349 0.371 0.381 0.440 0.462 + 0.475 0.496 0.506 0.512 0.523 0.536 0.549 0.584 + 0.589 0.620 0.641 0.687 0.745 0.784 0.849 0.851 + 0.891 0.946 0.970 1.009 1.015 1.047 1.098 1.112 + 1.122 1.161 1.175 1.197 1.209 1.214 1.259 1.268 + 1.325 1.339 1.380 1.387 1.410 1.426 1.471 1.530 + 1.550 1.570 1.611 1.668 1.678 1.728 1.820 1.869 + 2.233 2.299 2.322 2.351 2.422 2.438 2.483 2.537 + 2.574 2.637 2.671 2.763 2.804 2.817 2.836 2.853 + 2.892 2.907 2.959 2.972 2.985 3.020 3.069 3.074 + 3.089 3.111 3.139 3.160 3.214 3.260 3.291 3.313 + 3.333 3.356 3.385 3.407 3.426 3.439 3.471 3.490 + 3.509 3.514 3.536 3.612 3.639 3.673 3.736 3.761 + 3.762 3.795 3.809 3.826 3.843 3.890 3.895 3.932 + 3.959 3.969 4.003 4.009 4.035 4.077 4.106 4.117 + 4.151 4.171 4.201 4.260 4.284 4.317 4.336 4.354 + 4.422 4.435 4.506 4.641 4.696 4.765 4.798 4.823 + 4.830 4.862 4.907 4.952 5.014 5.039 5.047 5.140 + 5.215 5.275 5.298 5.317 5.346 5.382 5.393 5.469 + 5.493 5.538 5.649 5.739 5.800 5.809 5.853 5.887 + 5.969 6.085 6.126 6.733 12.121 12.916 13.445 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324942 0.000000 + 2 C -0.105510 0.000000 + 3 N -0.419047 0.000000 + 4 H 0.099888 0.000000 + 5 H 0.119428 0.000000 + 6 H 0.098480 0.000000 + 7 H 0.106678 0.000000 + 8 H 0.086179 0.000000 + 9 H 0.167189 0.000000 + 10 H 0.171658 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1745 Y 0.3816 Z 1.1932 + Tot 1.2649 + Quadrupole Moments (Debye-Ang) + XX -19.5474 XY -0.3799 YY -20.3155 + XZ -1.5580 YZ -1.6085 ZZ -21.9461 + Octopole Moments (Debye-Ang^2) + XXX -12.4871 XXY 2.8813 XYY -2.7180 + YYY 2.6878 XXZ 3.1990 XYZ 1.6886 + YYZ 2.6850 XZZ -0.7457 YZZ 1.6637 + ZZZ 4.5627 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.5987 XXXY -1.5308 XXYY -39.1955 + XYYY -0.5182 YYYY -60.8731 XXXZ 1.2095 + XXYZ -2.8848 XYYZ -0.2896 YYYZ -6.2487 + XXZZ -38.9962 XYZZ -1.9913 YYZZ -16.8050 + XZZZ 0.7023 YZZZ -3.2522 ZZZZ -40.9636 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000356 0.0001782 -0.0000348 0.0000196 -0.0000408 -0.0000510 + 2 -0.0000906 -0.0000611 0.0000211 -0.0000974 -0.0000628 -0.0000538 + 3 -0.0000009 -0.0002168 0.0002625 0.0000032 0.0000128 0.0000151 + 7 8 9 10 + 1 -0.0000445 0.0000262 -0.0000767 -0.0000119 + 2 0.0001231 -0.0000370 0.0000603 0.0001982 + 3 0.0001701 0.0000088 -0.0000169 -0.0002378 + Max gradient component = 2.625E-04 + RMS gradient = 1.061E-04 + Gradient time: CPU 6.01 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3013160562 -0.2343081461 -0.1724317457 + 2 C -0.0160369512 0.4710591878 0.0984622589 + 3 N -1.1315318144 -0.4301302156 -0.1868439951 + 4 H 2.1448060719 0.4374415182 -0.0211292974 + 5 H 1.3232266958 -0.6078477192 -1.1948295249 + 6 H 1.4262181323 -1.0846270496 0.5000638049 + 7 H -0.1088709205 1.3332248489 -0.5630441250 + 8 H -0.0172959757 0.8581373162 1.1251302732 + 9 H -1.1005449810 -1.2264335479 0.4386533594 + 10 H -2.0172894601 0.0318813401 -0.0236732678 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152709378 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -60.000 -50.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.057070 0.073330 0.079906 0.083039 + 0.083860 0.099451 0.133330 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218739 0.304954 0.339921 0.346651 + 0.347365 0.349447 0.349611 0.366970 0.454627 0.455982 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01575081 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01428445 + Step Taken. Stepsize is 0.171945 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171943 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.201623 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3184818960 -0.2397228132 -0.1767995669 + 2 C -0.0019689048 0.4599807961 0.0934133864 + 3 N -1.1362435156 -0.4269416205 -0.1608253107 + 4 H 2.1588140291 0.4368812337 -0.0295931226 + 5 H 1.3407143324 -0.6173041413 -1.1977119152 + 6 H 1.4487983349 -1.0866893123 0.4989023613 + 7 H -0.1663574758 1.3417598199 -0.5270664836 + 8 H -0.0109790466 0.8565075876 1.1164501938 + 9 H -1.1237444169 -1.2286631852 0.4583455172 + 10 H -2.0235183797 0.0525891680 -0.0747573192 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0029848330 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518615 + N ( 3) 2.461906 1.462138 + H ( 4) 1.088862 2.164405 3.408932 + H ( 5) 1.088726 2.151824 2.691968 1.773442 + H ( 6) 1.091287 2.159013 2.748263 1.762015 1.763662 + H ( 7) 2.197390 1.090666 2.050150 2.544152 2.561047 3.091716 + H ( 8) 2.154456 1.097232 2.131876 2.489479 3.058520 2.507654 + H ( 9) 2.710329 2.059872 1.013058 3.713127 3.031475 2.576777 + H ( 10) 3.356311 2.069036 1.012232 4.200193 3.609411 3.699192 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.720686 + H ( 9) 2.914567 2.453423 + H ( 10) 2.305557 2.472969 1.653904 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17699 function pairs ( 22173 Cartesian) + Smallest overlap matrix eigenvalue = 8.65E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0861675764 3.49E-02 + 2 -134.9346887658 1.34E-02 + 3 -135.0986786189 4.02E-03 + 4 -135.1200855193 2.95E-03 + 5 -135.1512105213 2.73E-04 + 6 -135.1514753995 6.51E-05 + 7 -135.1514927266 1.32E-05 + 8 -135.1514934740 2.17E-06 + 9 -135.1514934928 8.39E-07 + 10 -135.1514934958 2.12E-07 + 11 -135.1514934961 3.16E-08 + 12 -135.1514934959 4.98E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.15 s + SCF energy in the final basis set = -135.1514934959 + Total energy in the final basis set = -135.1514934959 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.521 -0.980 -0.823 -0.688 -0.562 -0.530 + -0.487 -0.430 -0.427 -0.406 -0.297 + -- Virtual -- + 0.068 0.103 0.109 0.132 0.149 0.166 0.172 0.224 + 0.247 0.296 0.306 0.349 0.372 0.379 0.440 0.462 + 0.478 0.496 0.507 0.516 0.523 0.535 0.550 0.585 + 0.589 0.620 0.640 0.692 0.753 0.775 0.845 0.850 + 0.892 0.948 0.969 1.016 1.022 1.036 1.094 1.112 + 1.120 1.148 1.174 1.196 1.207 1.217 1.262 1.269 + 1.327 1.341 1.380 1.389 1.413 1.427 1.464 1.531 + 1.558 1.573 1.613 1.660 1.687 1.727 1.827 1.864 + 2.235 2.289 2.319 2.334 2.418 2.438 2.492 2.535 + 2.572 2.642 2.675 2.755 2.807 2.815 2.831 2.853 + 2.887 2.919 2.956 2.975 2.994 3.028 3.059 3.079 + 3.085 3.116 3.136 3.161 3.216 3.265 3.279 3.314 + 3.321 3.338 3.396 3.414 3.422 3.435 3.474 3.491 + 3.516 3.528 3.543 3.607 3.617 3.665 3.745 3.755 + 3.761 3.787 3.801 3.827 3.839 3.882 3.923 3.934 + 3.958 3.974 4.012 4.022 4.045 4.073 4.105 4.114 + 4.152 4.167 4.211 4.253 4.285 4.312 4.335 4.350 + 4.383 4.426 4.494 4.638 4.686 4.764 4.792 4.813 + 4.838 4.894 4.920 4.951 5.011 5.031 5.055 5.142 + 5.221 5.276 5.293 5.309 5.322 5.352 5.389 5.454 + 5.480 5.513 5.667 5.742 5.795 5.811 5.870 5.899 + 5.974 6.106 6.137 6.705 12.068 12.913 13.429 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.521 -0.980 -0.823 -0.688 -0.562 -0.530 + -0.487 -0.430 -0.427 -0.406 -0.297 + -- Virtual -- + 0.068 0.103 0.109 0.132 0.149 0.166 0.172 0.224 + 0.247 0.296 0.306 0.349 0.372 0.379 0.440 0.462 + 0.478 0.496 0.507 0.516 0.523 0.535 0.550 0.585 + 0.589 0.620 0.640 0.692 0.753 0.775 0.845 0.850 + 0.892 0.948 0.969 1.016 1.022 1.036 1.094 1.112 + 1.120 1.148 1.174 1.196 1.207 1.217 1.262 1.269 + 1.327 1.341 1.380 1.389 1.413 1.427 1.464 1.531 + 1.558 1.573 1.613 1.660 1.687 1.727 1.827 1.864 + 2.235 2.289 2.319 2.334 2.418 2.438 2.492 2.535 + 2.572 2.642 2.675 2.755 2.807 2.815 2.831 2.853 + 2.887 2.919 2.956 2.975 2.994 3.028 3.059 3.079 + 3.085 3.116 3.136 3.161 3.216 3.265 3.279 3.314 + 3.321 3.338 3.396 3.414 3.422 3.435 3.474 3.491 + 3.516 3.528 3.543 3.607 3.617 3.665 3.745 3.755 + 3.761 3.787 3.801 3.827 3.839 3.882 3.923 3.934 + 3.958 3.974 4.012 4.022 4.045 4.073 4.105 4.114 + 4.152 4.167 4.211 4.253 4.285 4.312 4.335 4.350 + 4.383 4.426 4.494 4.638 4.686 4.764 4.792 4.813 + 4.838 4.894 4.920 4.951 5.011 5.031 5.055 5.142 + 5.221 5.276 5.293 5.309 5.322 5.352 5.389 5.454 + 5.480 5.513 5.667 5.742 5.795 5.811 5.870 5.899 + 5.974 6.106 6.137 6.705 12.068 12.913 13.429 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320908 0.000000 + 2 C -0.104882 0.000000 + 3 N -0.432661 0.000000 + 4 H 0.100224 0.000000 + 5 H 0.117947 0.000000 + 6 H 0.100505 0.000000 + 7 H 0.106682 0.000000 + 8 H 0.084968 0.000000 + 9 H 0.171457 0.000000 + 10 H 0.176669 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2003 Y 0.3838 Z 1.0908 + Tot 1.1735 + Quadrupole Moments (Debye-Ang) + XX -19.3496 XY -0.5032 YY -20.2319 + XZ -1.3116 YZ -1.6332 ZZ -21.9933 + Octopole Moments (Debye-Ang^2) + XXX -12.9708 XXY 2.9738 XYY -2.9816 + YYY 2.8925 XXZ 2.6794 XYZ 1.7427 + YYZ 2.7014 XZZ -0.9667 YZZ 1.5525 + ZZZ 4.1740 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.3503 XXXY -1.3154 XXYY -39.3683 + XYYY -0.3236 YYYY -60.3384 XXXZ 2.6600 + XXYZ -2.9886 XYYZ -0.1201 YYYZ -6.1503 + XXZZ -39.2840 XYZZ -1.8784 YYZZ -16.7575 + XZZZ 1.3228 YZZZ -3.0814 ZZZZ -40.7094 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0025780 0.0110459 -0.0037684 0.0002485 -0.0003006 0.0006633 + 2 -0.0024274 -0.0040361 0.0047705 -0.0001542 0.0001152 -0.0005386 + 3 0.0031429 -0.0084534 0.0055677 -0.0000470 0.0000731 -0.0000852 + 7 8 9 10 + 1 -0.0069972 -0.0031289 0.0019586 -0.0022992 + 2 0.0016573 0.0017332 -0.0027924 0.0016724 + 3 0.0053180 -0.0021675 -0.0004372 -0.0029115 + Max gradient component = 1.105E-02 + RMS gradient = 3.772E-03 + Gradient time: CPU 5.98 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3184818960 -0.2397228132 -0.1767995669 + 2 C -0.0019689048 0.4599807961 0.0934133864 + 3 N -1.1362435156 -0.4269416205 -0.1608253107 + 4 H 2.1588140291 0.4368812337 -0.0295931226 + 5 H 1.3407143324 -0.6173041413 -1.1977119152 + 6 H 1.4487983349 -1.0866893123 0.4989023613 + 7 H -0.1663574758 1.3417598199 -0.5270664836 + 8 H -0.0109790466 0.8565075876 1.1164501938 + 9 H -1.1237444169 -1.2286631852 0.4583455172 + 10 H -2.0235183797 0.0525891680 -0.0747573192 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151493496 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -50.148 -50.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.964332 0.044999 0.062101 0.073537 0.081790 0.083140 + 0.083860 0.118553 0.137936 0.160000 0.162777 0.224626 + 0.311234 0.340994 0.346731 0.347655 0.349460 0.349624 + 0.367218 0.455086 0.460765 1.041478 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002896 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00077137 + Step Taken. Stepsize is 0.077945 + + Maximum Tolerance Cnvgd? + Gradient 0.005540 0.000300 NO + Displacement 0.030435 0.001200 NO + Energy change 0.001216 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.084052 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3102593122 -0.2359178262 -0.1790531873 + 2 C -0.0048853686 0.4613497621 0.0997870206 + 3 N -1.1293588001 -0.4358373821 -0.1581909880 + 4 H 2.1511204074 0.4397635576 -0.0316146408 + 5 H 1.3302923542 -0.6112141700 -1.2009996683 + 6 H 1.4386158875 -1.0838977326 0.4950859837 + 7 H -0.1452075705 1.3427147967 -0.5282849827 + 8 H -0.0029272733 0.8553997637 1.1253814613 + 9 H -1.1269657131 -1.2263984246 0.4727181955 + 10 H -2.0169463826 0.0424351882 -0.0944714534 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1437821387 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.514444 + N ( 3) 2.447885 1.461485 + H ( 4) 1.088729 2.160114 3.397682 + H ( 5) 1.088863 2.150614 2.677329 1.773633 + H ( 6) 1.090875 2.151220 2.727865 1.762561 1.764049 + H ( 7) 2.175414 1.091315 2.066100 2.516967 2.539190 3.073147 + H ( 8) 2.148717 1.098692 2.140958 2.480184 3.056220 2.497237 + H ( 9) 2.710336 2.060737 1.011454 3.711643 3.036100 2.569633 + H ( 10) 3.339900 2.064368 1.010256 4.187434 3.585480 3.681999 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.729836 + H ( 9) 2.926807 2.454244 + H ( 10) 2.319984 2.491029 1.650366 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17710 function pairs ( 22186 Cartesian) + Smallest overlap matrix eigenvalue = 8.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0940665185 3.50E-02 + 2 -134.9357023664 1.34E-02 + 3 -135.0991653943 4.02E-03 + 4 -135.1205780152 2.95E-03 + 5 -135.1517467612 2.70E-04 + 6 -135.1520057256 6.52E-05 + 7 -135.1520230900 1.33E-05 + 8 -135.1520238424 2.10E-06 + 9 -135.1520238604 8.00E-07 + 10 -135.1520238632 2.15E-07 + 11 -135.1520238635 3.19E-08 + 12 -135.1520238633 4.97E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.08 s wall 25.62 s + SCF energy in the final basis set = -135.1520238633 + Total energy in the final basis set = -135.1520238633 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.520 -0.981 -0.824 -0.687 -0.562 -0.531 + -0.488 -0.429 -0.427 -0.404 -0.298 + -- Virtual -- + 0.068 0.103 0.109 0.132 0.149 0.166 0.172 0.225 + 0.247 0.296 0.308 0.350 0.372 0.379 0.441 0.462 + 0.477 0.496 0.507 0.517 0.524 0.537 0.551 0.585 + 0.588 0.620 0.641 0.690 0.756 0.775 0.846 0.853 + 0.892 0.949 0.970 1.016 1.020 1.036 1.095 1.115 + 1.124 1.153 1.176 1.198 1.207 1.214 1.256 1.270 + 1.327 1.339 1.380 1.392 1.414 1.427 1.468 1.530 + 1.555 1.572 1.611 1.662 1.687 1.727 1.827 1.870 + 2.236 2.292 2.320 2.337 2.424 2.443 2.490 2.541 + 2.572 2.640 2.674 2.761 2.807 2.817 2.833 2.855 + 2.888 2.920 2.957 2.978 2.993 3.027 3.063 3.080 + 3.086 3.112 3.137 3.161 3.215 3.264 3.285 3.314 + 3.321 3.340 3.395 3.413 3.424 3.436 3.474 3.490 + 3.517 3.532 3.541 3.613 3.623 3.666 3.746 3.757 + 3.766 3.793 3.806 3.824 3.843 3.888 3.919 3.936 + 3.959 3.976 4.012 4.016 4.041 4.074 4.108 4.118 + 4.154 4.173 4.212 4.256 4.285 4.316 4.342 4.351 + 4.385 4.427 4.496 4.634 4.686 4.762 4.793 4.818 + 4.836 4.887 4.920 4.950 5.004 5.036 5.057 5.141 + 5.223 5.280 5.297 5.314 5.337 5.361 5.396 5.460 + 5.482 5.521 5.673 5.743 5.800 5.808 5.874 5.903 + 5.975 6.109 6.136 6.712 12.076 12.947 13.461 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.520 -0.981 -0.824 -0.687 -0.562 -0.531 + -0.488 -0.429 -0.427 -0.404 -0.298 + -- Virtual -- + 0.068 0.103 0.109 0.132 0.149 0.166 0.172 0.225 + 0.247 0.296 0.308 0.350 0.372 0.379 0.441 0.462 + 0.477 0.496 0.507 0.517 0.524 0.537 0.551 0.585 + 0.588 0.620 0.641 0.690 0.756 0.775 0.846 0.853 + 0.892 0.949 0.970 1.016 1.020 1.036 1.095 1.115 + 1.124 1.153 1.176 1.198 1.207 1.214 1.256 1.270 + 1.327 1.339 1.380 1.392 1.414 1.427 1.468 1.530 + 1.555 1.572 1.611 1.662 1.687 1.727 1.827 1.870 + 2.236 2.292 2.320 2.337 2.424 2.443 2.490 2.541 + 2.572 2.640 2.674 2.761 2.807 2.817 2.833 2.855 + 2.888 2.920 2.957 2.978 2.993 3.027 3.063 3.080 + 3.086 3.112 3.137 3.161 3.215 3.264 3.285 3.314 + 3.321 3.340 3.395 3.413 3.424 3.436 3.474 3.490 + 3.517 3.532 3.541 3.613 3.623 3.666 3.746 3.757 + 3.766 3.793 3.806 3.824 3.843 3.888 3.919 3.936 + 3.959 3.976 4.012 4.016 4.041 4.074 4.108 4.118 + 4.154 4.173 4.212 4.256 4.285 4.316 4.342 4.351 + 4.385 4.427 4.496 4.634 4.686 4.762 4.793 4.818 + 4.836 4.887 4.920 4.950 5.004 5.036 5.057 5.141 + 5.223 5.280 5.297 5.314 5.337 5.361 5.396 5.460 + 5.482 5.521 5.673 5.743 5.800 5.808 5.874 5.903 + 5.975 6.109 6.136 6.712 12.076 12.947 13.461 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320074 0.000000 + 2 C -0.104407 0.000000 + 3 N -0.431027 0.000000 + 4 H 0.098899 0.000000 + 5 H 0.117783 0.000000 + 6 H 0.099589 0.000000 + 7 H 0.106069 0.000000 + 8 H 0.084822 0.000000 + 9 H 0.172169 0.000000 + 10 H 0.176176 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2358 Y 0.4002 Z 1.0764 + Tot 1.1724 + Quadrupole Moments (Debye-Ang) + XX -19.3778 XY -0.4277 YY -20.2753 + XZ -1.2623 YZ -1.6755 ZZ -21.9242 + Octopole Moments (Debye-Ang^2) + XXX -13.1125 XXY 2.9098 XYY -2.9296 + YYY 2.9977 XXZ 2.4945 XYZ 1.7753 + YYZ 2.7002 XZZ -1.0207 YZZ 1.5708 + ZZZ 4.0836 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.0459 XXXY -1.4962 XXYY -39.1764 + XYYY -0.6075 YYYY -60.6093 XXXZ 3.0057 + XXYZ -3.0153 XYYZ -0.1750 YYYZ -6.2757 + XXZZ -38.9294 XYZZ -1.9321 YYZZ -16.7843 + XZZZ 1.4381 YZZZ -3.1422 ZZZZ -40.8090 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001884 0.0082795 -0.0034785 -0.0001673 -0.0000515 -0.0001350 + 2 -0.0010034 -0.0035409 0.0013642 -0.0000273 -0.0000047 -0.0000112 + 3 0.0021183 -0.0069480 0.0061633 -0.0001139 -0.0000866 0.0000067 + 7 8 9 10 + 1 -0.0035806 -0.0016406 0.0013293 -0.0003670 + 2 0.0022469 0.0016902 -0.0018026 0.0010887 + 3 0.0039161 -0.0009297 -0.0011924 -0.0029338 + Max gradient component = 8.279E-03 + RMS gradient = 2.845E-03 + Gradient time: CPU 6.10 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3102593122 -0.2359178262 -0.1790531873 + 2 C -0.0048853686 0.4613497621 0.0997870206 + 3 N -1.1293588001 -0.4358373821 -0.1581909880 + 4 H 2.1511204074 0.4397635576 -0.0316146408 + 5 H 1.3302923542 -0.6112141700 -1.2009996683 + 6 H 1.4386158875 -1.0838977326 0.4950859837 + 7 H -0.1452075705 1.3427147967 -0.5282849827 + 8 H -0.0029272733 0.8553997637 1.1253814613 + 9 H -1.1269657131 -1.2263984246 0.4727181955 + 10 H -2.0169463826 0.0424351882 -0.0944714534 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152023863 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -50.000 -50.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.954301 0.035718 0.045023 0.072757 0.078359 0.083092 + 0.083863 0.102794 0.133339 0.159958 0.160000 0.166051 + 0.233367 0.330935 0.342932 0.346876 0.348878 0.349561 + 0.352381 0.372506 0.454741 0.463128 1.056740 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000004 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00056847 + Step Taken. Stepsize is 0.121708 + + Maximum Tolerance Cnvgd? + Gradient 0.002098 0.000300 NO + Displacement 0.050000 0.001200 NO + Energy change -0.000530 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.117269 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3069965793 -0.2311076735 -0.1817418793 + 2 C -0.0117531299 0.4579113460 0.1100523432 + 3 N -1.1255304269 -0.4444077441 -0.1573606232 + 4 H 2.1470473677 0.4460286929 -0.0336173571 + 5 H 1.3232448968 -0.5993175556 -1.2061129434 + 6 H 1.4445638567 -1.0838843361 0.4847711170 + 7 H -0.1258533334 1.3323748786 -0.5325788997 + 8 H 0.0008300062 0.8445162964 1.1390772854 + 9 H -1.1430984389 -1.2095500845 0.5017673841 + 10 H -2.0124505245 0.0358337128 -0.1238986866 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2116348767 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516243 + N ( 3) 2.441983 1.458146 + H ( 4) 1.089100 2.163609 3.393811 + H ( 5) 1.088659 2.152265 2.668404 1.773738 + H ( 6) 1.091051 2.153696 2.725188 1.761489 1.763126 + H ( 7) 2.149563 1.091183 2.072945 2.490110 2.506984 3.056063 + H ( 8) 2.146532 1.099324 2.147269 2.477954 3.055054 2.496240 + H ( 9) 2.725344 2.052757 1.010050 3.721913 3.061387 2.590768 + H ( 10) 3.330665 2.058075 1.009148 4.180650 3.563912 3.684453 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745992 + H ( 9) 2.926780 2.435965 + H ( 10) 2.325357 2.510453 1.642623 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000031 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17710 function pairs ( 22186 Cartesian) + Smallest overlap matrix eigenvalue = 8.41E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0987041801 3.50E-02 + 2 -134.9360859693 1.34E-02 + 3 -135.0994713849 4.02E-03 + 4 -135.1209413718 2.95E-03 + 5 -135.1520870526 2.69E-04 + 6 -135.1523422148 6.51E-05 + 7 -135.1523595122 1.33E-05 + 8 -135.1523602765 2.03E-06 + 9 -135.1523602937 7.67E-07 + 10 -135.1523602962 2.18E-07 + 11 -135.1523602964 3.19E-08 + 12 -135.1523602963 4.86E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.12 s wall 25.26 s + SCF energy in the final basis set = -135.1523602963 + Total energy in the final basis set = -135.1523602963 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.519 -0.983 -0.824 -0.686 -0.563 -0.532 + -0.488 -0.428 -0.427 -0.402 -0.300 + -- Virtual -- + 0.068 0.103 0.110 0.131 0.150 0.167 0.172 0.225 + 0.247 0.296 0.309 0.349 0.372 0.379 0.442 0.463 + 0.478 0.497 0.507 0.517 0.523 0.538 0.550 0.584 + 0.587 0.620 0.641 0.686 0.761 0.775 0.847 0.857 + 0.892 0.949 0.970 1.013 1.018 1.037 1.095 1.119 + 1.129 1.157 1.178 1.201 1.208 1.211 1.253 1.273 + 1.326 1.335 1.378 1.397 1.416 1.425 1.470 1.529 + 1.554 1.572 1.609 1.665 1.683 1.727 1.825 1.873 + 2.236 2.295 2.319 2.339 2.430 2.446 2.486 2.542 + 2.574 2.637 2.671 2.767 2.807 2.821 2.835 2.858 + 2.890 2.919 2.959 2.979 2.990 3.024 3.067 3.077 + 3.090 3.111 3.139 3.161 3.212 3.264 3.291 3.315 + 3.321 3.340 3.392 3.412 3.426 3.438 3.474 3.487 + 3.516 3.532 3.538 3.615 3.631 3.669 3.743 3.760 + 3.768 3.793 3.812 3.820 3.848 3.895 3.915 3.937 + 3.959 3.976 4.000 4.014 4.035 4.075 4.107 4.119 + 4.159 4.178 4.214 4.255 4.285 4.317 4.345 4.351 + 4.392 4.425 4.499 4.634 4.690 4.760 4.792 4.824 + 4.829 4.878 4.919 4.953 5.003 5.041 5.055 5.140 + 5.220 5.282 5.299 5.316 5.346 5.374 5.397 5.465 + 5.487 5.529 5.675 5.741 5.804 5.809 5.873 5.904 + 5.975 6.109 6.137 6.722 12.077 12.994 13.451 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.519 -0.983 -0.824 -0.686 -0.563 -0.532 + -0.488 -0.428 -0.427 -0.402 -0.300 + -- Virtual -- + 0.068 0.103 0.110 0.131 0.150 0.167 0.172 0.225 + 0.247 0.296 0.309 0.349 0.372 0.379 0.442 0.463 + 0.478 0.497 0.507 0.517 0.523 0.538 0.550 0.584 + 0.587 0.620 0.641 0.686 0.761 0.775 0.847 0.857 + 0.892 0.949 0.970 1.013 1.018 1.037 1.095 1.119 + 1.129 1.157 1.178 1.201 1.208 1.211 1.253 1.273 + 1.326 1.335 1.378 1.397 1.416 1.425 1.470 1.529 + 1.554 1.572 1.609 1.665 1.683 1.727 1.825 1.873 + 2.236 2.295 2.319 2.339 2.430 2.446 2.486 2.542 + 2.574 2.637 2.671 2.767 2.807 2.821 2.835 2.858 + 2.890 2.919 2.959 2.979 2.990 3.024 3.067 3.077 + 3.090 3.111 3.139 3.161 3.212 3.264 3.291 3.315 + 3.321 3.340 3.392 3.412 3.426 3.438 3.474 3.487 + 3.516 3.532 3.538 3.615 3.631 3.669 3.743 3.760 + 3.768 3.793 3.812 3.820 3.848 3.895 3.915 3.937 + 3.959 3.976 4.000 4.014 4.035 4.075 4.107 4.119 + 4.159 4.178 4.214 4.255 4.285 4.317 4.345 4.351 + 4.392 4.425 4.499 4.634 4.690 4.760 4.792 4.824 + 4.829 4.878 4.919 4.953 5.003 5.041 5.055 5.140 + 5.220 5.282 5.299 5.316 5.346 5.374 5.397 5.465 + 5.487 5.529 5.675 5.741 5.804 5.809 5.873 5.904 + 5.975 6.109 6.137 6.722 12.077 12.994 13.451 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.319390 0.000000 + 2 C -0.106156 0.000000 + 3 N -0.427105 0.000000 + 4 H 0.097872 0.000000 + 5 H 0.117678 0.000000 + 6 H 0.098863 0.000000 + 7 H 0.105587 0.000000 + 8 H 0.085105 0.000000 + 9 H 0.171916 0.000000 + 10 H 0.175631 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2863 Y 0.4340 Z 1.0706 + Tot 1.1902 + Quadrupole Moments (Debye-Ang) + XX -19.3700 XY -0.3770 YY -20.4203 + XZ -1.2155 YZ -1.7443 ZZ -21.8011 + Octopole Moments (Debye-Ang^2) + XXX -13.2643 XXY 2.8558 XYY -2.8074 + YYY 3.2266 XXZ 2.3111 XYZ 1.8445 + YYZ 2.7040 XZZ -1.1400 YZZ 1.6034 + ZZZ 4.0053 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.7510 XXXY -1.6650 XXYY -39.1203 + XYYY -0.9691 YYYY -60.7566 XXXZ 3.4613 + XXYZ -3.1124 XYYZ -0.2337 YYYZ -6.3984 + XXZZ -38.7308 XYZZ -1.9279 YYZZ -16.7433 + XZZZ 1.5579 YZZZ -3.2282 ZZZZ -40.9836 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009887 0.0015025 -0.0020859 0.0001057 0.0001626 -0.0002723 + 2 0.0005029 -0.0031155 0.0003060 -0.0001621 -0.0001252 0.0001619 + 3 0.0003002 -0.0035953 0.0054215 -0.0001027 0.0000161 0.0000776 + 7 8 9 10 + 1 -0.0003252 -0.0000663 0.0011091 0.0008585 + 2 0.0013488 0.0008183 0.0000248 0.0002399 + 3 0.0015475 0.0003861 -0.0014729 -0.0025781 + Max gradient component = 5.422E-03 + RMS gradient = 1.594E-03 + Gradient time: CPU 5.93 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3069965793 -0.2311076735 -0.1817418793 + 2 C -0.0117531299 0.4579113460 0.1100523432 + 3 N -1.1255304269 -0.4444077441 -0.1573606232 + 4 H 2.1470473677 0.4460286929 -0.0336173571 + 5 H 1.3232448968 -0.5993175556 -1.2061129434 + 6 H 1.4445638567 -1.0838843361 0.4847711170 + 7 H -0.1258533334 1.3323748786 -0.5325788997 + 8 H 0.0008300062 0.8445162964 1.1390772854 + 9 H -1.1430984389 -1.2095500845 0.5017673841 + 10 H -2.0124505245 0.0358337128 -0.1238986866 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152360296 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -50.000 -50.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.942542 0.024621 0.045030 0.073460 0.079666 0.083147 + 0.083877 0.111454 0.135088 0.159945 0.160000 0.162130 + 0.166115 0.233870 0.331139 0.344561 0.346905 0.349283 + 0.349566 0.355980 0.373014 0.455670 0.472014 1.076979 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000053 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00008711 + Step Taken. Stepsize is 0.052548 + + Maximum Tolerance Cnvgd? + Gradient 0.001197 0.000300 NO + Displacement 0.026865 0.001200 NO + Energy change -0.000336 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.049678 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3088389155 -0.2302747856 -0.1823436430 + 2 C -0.0128905883 0.4559867357 0.1130404356 + 3 N -1.1243253442 -0.4482545657 -0.1590933035 + 4 H 2.1464354661 0.4497404793 -0.0333297900 + 5 H 1.3228889305 -0.5944823100 -1.2081380328 + 6 H 1.4520782213 -1.0855248325 0.4801898079 + 7 H -0.1244476064 1.3270338211 -0.5341756602 + 8 H 0.0004206001 0.8389431527 1.1424091592 + 9 H -1.1554732664 -1.2017150855 0.5143166930 + 10 H -2.0095284749 0.0369449233 -0.1325179258 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1784116998 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518280 + N ( 3) 2.443019 1.458423 + H ( 4) 1.089125 2.164290 3.394125 + H ( 5) 1.088622 2.152511 2.666596 1.774487 + H ( 6) 1.091293 2.158052 2.729955 1.761498 1.763027 + H ( 7) 2.145532 1.090897 2.071736 2.485438 2.498246 3.055292 + H ( 8) 2.147127 1.098377 2.148451 2.477745 3.054293 2.499884 + H ( 9) 2.738954 2.052923 1.011016 3.732268 3.078614 2.610362 + H ( 10) 3.329482 2.054862 1.009807 4.177592 3.558183 3.690267 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.750646 + H ( 9) 2.925222 2.427937 + H ( 10) 2.319308 2.511680 1.637707 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000030 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17710 function pairs ( 22186 Cartesian) + Smallest overlap matrix eigenvalue = 8.40E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0961117279 3.50E-02 + 2 -134.9357945705 1.34E-02 + 3 -135.0994461111 4.03E-03 + 4 -135.1209506536 2.95E-03 + 5 -135.1521452028 2.71E-04 + 6 -135.1524045995 6.53E-05 + 7 -135.1524219935 1.34E-05 + 8 -135.1524227659 2.02E-06 + 9 -135.1524227830 7.67E-07 + 10 -135.1524227855 2.19E-07 + 11 -135.1524227858 3.22E-08 + 12 -135.1524227856 4.91E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.27 s wall 25.88 s + SCF energy in the final basis set = -135.1524227856 + Total energy in the final basis set = -135.1524227856 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.518 -0.983 -0.823 -0.686 -0.563 -0.532 + -0.488 -0.428 -0.427 -0.402 -0.301 + -- Virtual -- + 0.068 0.103 0.110 0.131 0.150 0.167 0.172 0.224 + 0.246 0.296 0.309 0.349 0.372 0.379 0.442 0.462 + 0.479 0.497 0.507 0.517 0.522 0.538 0.549 0.584 + 0.587 0.620 0.641 0.685 0.761 0.774 0.848 0.858 + 0.891 0.949 0.969 1.012 1.018 1.037 1.095 1.119 + 1.129 1.157 1.178 1.201 1.207 1.210 1.253 1.275 + 1.326 1.335 1.377 1.398 1.415 1.424 1.470 1.529 + 1.555 1.573 1.609 1.667 1.680 1.726 1.823 1.873 + 2.236 2.296 2.319 2.340 2.432 2.445 2.484 2.541 + 2.575 2.636 2.670 2.769 2.806 2.821 2.836 2.858 + 2.891 2.918 2.959 2.978 2.989 3.023 3.066 3.077 + 3.091 3.111 3.140 3.161 3.210 3.264 3.292 3.314 + 3.320 3.339 3.390 3.413 3.428 3.439 3.474 3.487 + 3.515 3.530 3.536 3.614 3.631 3.671 3.739 3.761 + 3.768 3.790 3.812 3.820 3.851 3.896 3.914 3.938 + 3.958 3.975 3.997 4.014 4.033 4.074 4.105 4.117 + 4.159 4.179 4.212 4.254 4.285 4.316 4.345 4.349 + 4.397 4.422 4.500 4.635 4.691 4.762 4.791 4.824 + 4.827 4.876 4.918 4.956 5.004 5.039 5.053 5.140 + 5.219 5.281 5.299 5.315 5.346 5.381 5.394 5.464 + 5.489 5.531 5.668 5.738 5.804 5.810 5.870 5.900 + 5.971 6.105 6.133 6.727 12.064 12.986 13.440 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.518 -0.983 -0.823 -0.686 -0.563 -0.532 + -0.488 -0.428 -0.427 -0.402 -0.301 + -- Virtual -- + 0.068 0.103 0.110 0.131 0.150 0.167 0.172 0.224 + 0.246 0.296 0.309 0.349 0.372 0.379 0.442 0.462 + 0.479 0.497 0.507 0.517 0.522 0.538 0.549 0.584 + 0.587 0.620 0.641 0.685 0.761 0.774 0.848 0.858 + 0.891 0.949 0.969 1.012 1.018 1.037 1.095 1.119 + 1.129 1.157 1.178 1.201 1.207 1.210 1.253 1.275 + 1.326 1.335 1.377 1.398 1.415 1.424 1.470 1.529 + 1.555 1.573 1.609 1.667 1.680 1.726 1.823 1.873 + 2.236 2.296 2.319 2.340 2.432 2.445 2.484 2.541 + 2.575 2.636 2.670 2.769 2.806 2.821 2.836 2.858 + 2.891 2.918 2.959 2.978 2.989 3.023 3.066 3.077 + 3.091 3.111 3.140 3.161 3.210 3.264 3.292 3.314 + 3.320 3.339 3.390 3.413 3.428 3.439 3.474 3.487 + 3.515 3.530 3.536 3.614 3.631 3.671 3.739 3.761 + 3.768 3.790 3.812 3.820 3.851 3.896 3.914 3.938 + 3.958 3.975 3.997 4.014 4.033 4.074 4.105 4.117 + 4.159 4.179 4.212 4.254 4.285 4.316 4.345 4.349 + 4.397 4.422 4.500 4.635 4.691 4.762 4.791 4.824 + 4.827 4.876 4.918 4.956 5.004 5.039 5.053 5.140 + 5.219 5.281 5.299 5.315 5.346 5.381 5.394 5.464 + 5.489 5.531 5.668 5.738 5.804 5.810 5.870 5.900 + 5.971 6.105 6.133 6.727 12.064 12.986 13.440 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.318907 0.000000 + 2 C -0.108022 0.000000 + 3 N -0.425268 0.000000 + 4 H 0.097574 0.000000 + 5 H 0.117668 0.000000 + 6 H 0.099018 0.000000 + 7 H 0.105813 0.000000 + 8 H 0.085930 0.000000 + 9 H 0.171387 0.000000 + 10 H 0.174807 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3008 Y 0.4564 Z 1.0810 + Tot 1.2114 + Quadrupole Moments (Debye-Ang) + XX -19.3737 XY -0.3799 YY -20.4806 + XZ -1.2181 YZ -1.7708 ZZ -21.7550 + Octopole Moments (Debye-Ang^2) + XXX -13.3247 XXY 2.8509 XYY -2.7703 + YYY 3.3717 XXZ 2.3196 XYZ 1.8828 + YYZ 2.7261 XZZ -1.2032 YZZ 1.6308 + ZZZ 4.0284 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.2664 XXXY -1.7233 XXYY -39.1390 + XYYY -1.1211 YYYY -60.8243 XXXZ 3.5334 + XXYZ -3.1784 XYYZ -0.2601 YYYZ -6.4354 + XXZZ -38.7347 XYZZ -1.9203 YYZZ -16.7276 + XZZZ 1.5583 YZZZ -3.2612 ZZZZ -41.0339 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004358 -0.0002840 -0.0008496 0.0000425 0.0000544 -0.0000317 + 2 0.0003450 -0.0016659 0.0003729 -0.0001228 -0.0001588 -0.0000263 + 3 -0.0001101 -0.0021541 0.0040148 -0.0000084 0.0000203 0.0000812 + 7 8 9 10 + 1 0.0000043 0.0002702 0.0005717 0.0006580 + 2 0.0008275 0.0002983 -0.0001062 0.0002362 + 3 0.0008847 0.0002592 -0.0009121 -0.0020756 + Max gradient component = 4.015E-03 + RMS gradient = 1.041E-03 + Gradient time: CPU 6.10 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3088389155 -0.2302747856 -0.1823436430 + 2 C -0.0128905883 0.4559867357 0.1130404356 + 3 N -1.1243253442 -0.4482545657 -0.1590933035 + 4 H 2.1464354661 0.4497404793 -0.0333297900 + 5 H 1.3228889305 -0.5944823100 -1.2081380328 + 6 H 1.4520782213 -1.0855248325 0.4801898079 + 7 H -0.1244476064 1.3270338211 -0.5341756602 + 8 H 0.0004206001 0.8389431527 1.1424091592 + 9 H -1.1554732664 -1.2017150855 0.5143166930 + 10 H -2.0095284749 0.0369449233 -0.1325179258 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152422786 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -50.000 -50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015039 0.045063 0.073636 0.080818 0.083046 0.083879 + 0.106311 0.133950 0.159702 0.159991 0.160000 0.163902 + 0.166465 0.233651 0.328678 0.339975 0.347207 0.348266 + 0.349553 0.350173 0.378588 0.454919 0.459108 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00005932 + Step Taken. Stepsize is 0.053887 + + Maximum Tolerance Cnvgd? + Gradient 0.001108 0.000300 NO + Displacement 0.027428 0.001200 NO + Energy change -0.000062 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.049398 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3120137192 -0.2298335424 -0.1830887849 + 2 C -0.0123899221 0.4532794691 0.1141530412 + 3 N -1.1236353194 -0.4526518997 -0.1625897850 + 4 H 2.1472025227 0.4527465272 -0.0320729358 + 5 H 1.3251715809 -0.5894158916 -1.2104675965 + 6 H 1.4581314398 -1.0873312310 0.4757880376 + 7 H -0.1265031484 1.3220642143 -0.5350714698 + 8 H -0.0021128834 0.8324395880 1.1438405037 + 9 H -1.1674064421 -1.1919309538 0.5272948308 + 10 H -2.0064746940 0.0390312527 -0.1374281007 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1288690379 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519553 + N ( 3) 2.445906 1.460193 + H ( 4) 1.089156 2.164537 3.396345 + H ( 5) 1.088568 2.151954 2.667097 1.774951 + H ( 6) 1.091225 2.160253 2.734203 1.761982 1.763252 + H ( 7) 2.145136 1.090551 2.069452 2.485650 2.493447 3.055829 + H ( 8) 2.148510 1.097326 2.148495 2.479213 3.053870 2.502824 + H ( 9) 2.752781 2.052186 1.012122 3.742257 3.097707 2.628125 + H ( 10) 3.329675 2.052138 1.010837 4.175559 3.556153 3.694350 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.753269 + H ( 9) 2.921006 2.415805 + H ( 10) 2.310538 2.507711 1.631306 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000030 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17709 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.40E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0926211788 3.50E-02 + 2 -134.9354084617 1.34E-02 + 3 -135.0994093452 4.03E-03 + 4 -135.1209341752 2.95E-03 + 5 -135.1521751471 2.74E-04 + 6 -135.1524411452 6.56E-05 + 7 -135.1524587215 1.35E-05 + 8 -135.1524595046 2.03E-06 + 9 -135.1524595218 7.78E-07 + 10 -135.1524595244 2.19E-07 + 11 -135.1524595247 3.23E-08 + 12 -135.1524595246 4.98E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 25.53 s + SCF energy in the final basis set = -135.1524595246 + Total energy in the final basis set = -135.1524595246 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.518 -0.983 -0.823 -0.685 -0.562 -0.533 + -0.487 -0.428 -0.426 -0.402 -0.303 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.150 0.168 0.171 0.224 + 0.246 0.297 0.309 0.348 0.372 0.379 0.441 0.462 + 0.480 0.497 0.507 0.517 0.522 0.538 0.548 0.584 + 0.587 0.620 0.641 0.684 0.760 0.773 0.849 0.858 + 0.891 0.948 0.969 1.011 1.017 1.039 1.095 1.120 + 1.129 1.157 1.178 1.201 1.207 1.210 1.254 1.277 + 1.325 1.335 1.377 1.399 1.415 1.424 1.469 1.529 + 1.554 1.574 1.609 1.667 1.675 1.724 1.821 1.871 + 2.236 2.297 2.318 2.340 2.434 2.443 2.482 2.538 + 2.576 2.635 2.669 2.770 2.805 2.820 2.836 2.858 + 2.892 2.916 2.960 2.978 2.987 3.023 3.064 3.078 + 3.092 3.112 3.141 3.161 3.209 3.263 3.293 3.313 + 3.320 3.338 3.388 3.413 3.429 3.439 3.473 3.488 + 3.513 3.527 3.533 3.612 3.629 3.673 3.735 3.762 + 3.769 3.787 3.811 3.821 3.853 3.895 3.912 3.939 + 3.957 3.975 3.995 4.012 4.032 4.072 4.102 4.115 + 4.158 4.179 4.210 4.253 4.284 4.315 4.344 4.347 + 4.404 4.418 4.501 4.636 4.692 4.764 4.791 4.824 + 4.826 4.875 4.915 4.959 5.007 5.037 5.051 5.140 + 5.217 5.280 5.298 5.313 5.345 5.386 5.393 5.463 + 5.492 5.533 5.659 5.735 5.802 5.811 5.865 5.895 + 5.965 6.097 6.129 6.731 12.044 12.963 13.435 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.518 -0.983 -0.823 -0.685 -0.562 -0.533 + -0.487 -0.428 -0.426 -0.402 -0.303 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.150 0.168 0.171 0.224 + 0.246 0.297 0.309 0.348 0.372 0.379 0.441 0.462 + 0.480 0.497 0.507 0.517 0.522 0.538 0.548 0.584 + 0.587 0.620 0.641 0.684 0.760 0.773 0.849 0.858 + 0.891 0.948 0.969 1.011 1.017 1.039 1.095 1.120 + 1.129 1.157 1.178 1.201 1.207 1.210 1.254 1.277 + 1.325 1.335 1.377 1.399 1.415 1.424 1.469 1.529 + 1.554 1.574 1.609 1.667 1.675 1.724 1.821 1.871 + 2.236 2.297 2.318 2.340 2.434 2.443 2.482 2.538 + 2.576 2.635 2.669 2.770 2.805 2.820 2.836 2.858 + 2.892 2.916 2.960 2.978 2.987 3.023 3.064 3.078 + 3.092 3.112 3.141 3.161 3.209 3.263 3.293 3.313 + 3.320 3.338 3.388 3.413 3.429 3.439 3.473 3.488 + 3.513 3.527 3.533 3.612 3.629 3.673 3.735 3.762 + 3.769 3.787 3.811 3.821 3.853 3.895 3.912 3.939 + 3.957 3.975 3.995 4.012 4.032 4.072 4.102 4.115 + 4.158 4.179 4.210 4.253 4.284 4.315 4.344 4.347 + 4.404 4.418 4.501 4.636 4.692 4.764 4.791 4.824 + 4.826 4.875 4.915 4.959 5.007 5.037 5.051 5.140 + 5.217 5.280 5.298 5.313 5.345 5.386 5.393 5.463 + 5.492 5.533 5.659 5.735 5.802 5.811 5.865 5.895 + 5.965 6.097 6.129 6.731 12.044 12.963 13.435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.318068 0.000000 + 2 C -0.110415 0.000000 + 3 N -0.423166 0.000000 + 4 H 0.097450 0.000000 + 5 H 0.117687 0.000000 + 6 H 0.099259 0.000000 + 7 H 0.106097 0.000000 + 8 H 0.087022 0.000000 + 9 H 0.170392 0.000000 + 10 H 0.173742 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3060 Y 0.4856 Z 1.1012 + Tot 1.2418 + Quadrupole Moments (Debye-Ang) + XX -19.3791 XY -0.4027 YY -20.5507 + XZ -1.2433 YZ -1.7962 ZZ -21.7122 + Octopole Moments (Debye-Ang^2) + XXX -13.3588 XXY 2.8831 XYY -2.7271 + YYY 3.5702 XXZ 2.3836 XYZ 1.9242 + YYZ 2.7702 XZZ -1.2648 YZZ 1.6656 + ZZZ 4.1106 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.9601 XXXY -1.7992 XXYY -39.2103 + XYYY -1.3176 YYYY -60.8933 XXXZ 3.5026 + XXYZ -3.2459 XYYZ -0.2860 YYYZ -6.4582 + XXZZ -38.7679 XYZZ -1.9225 YYZZ -16.7147 + XZZZ 1.5222 YZZZ -3.2958 ZZZZ -41.0716 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002362 -0.0004522 -0.0000269 0.0000081 -0.0000819 0.0000437 + 2 -0.0000201 -0.0005085 0.0003486 -0.0000502 -0.0001063 -0.0000560 + 3 -0.0002307 -0.0009800 0.0022393 0.0000328 0.0000138 0.0000466 + 7 8 9 10 + 1 -0.0002365 0.0002567 0.0000480 0.0002048 + 2 0.0003439 -0.0001248 -0.0000877 0.0002613 + 3 0.0005313 0.0000071 -0.0002699 -0.0013902 + Max gradient component = 2.239E-03 + RMS gradient = 5.586E-04 + Gradient time: CPU 6.03 s wall 6.49 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3120137192 -0.2298335424 -0.1830887849 + 2 C -0.0123899221 0.4532794691 0.1141530412 + 3 N -1.1236353194 -0.4526518997 -0.1625897850 + 4 H 2.1472025227 0.4527465272 -0.0320729358 + 5 H 1.3251715809 -0.5894158916 -1.2104675965 + 6 H 1.4581314398 -1.0873312310 0.4757880376 + 7 H -0.1265031484 1.3220642143 -0.5350714698 + 8 H -0.0021128834 0.8324395880 1.1438405037 + 9 H -1.1674064421 -1.1919309538 0.5272948308 + 10 H -2.0064746940 0.0390312527 -0.1374281007 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152459525 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -50.000 -50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013264 0.045116 0.070752 0.077382 0.083038 0.083888 + 0.097802 0.134209 0.159724 0.159988 0.160427 0.165021 + 0.166752 0.233326 0.330348 0.339745 0.347188 0.347928 + 0.349560 0.349842 0.378371 0.455457 0.460412 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001080 + Step Taken. Stepsize is 0.019200 + + Maximum Tolerance Cnvgd? + Gradient 0.000530 0.000300 NO + Displacement 0.010841 0.001200 NO + Energy change -0.000037 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.016381 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3129326550 -0.2298467414 -0.1834041783 + 2 C -0.0116528855 0.4524738600 0.1133534550 + 3 N -1.1233809901 -0.4546480592 -0.1644833738 + 4 H 2.1477979969 0.4527667925 -0.0309285493 + 5 H 1.3270648893 -0.5876075706 -1.2113902092 + 6 H 1.4583017806 -1.0883326138 0.4742056290 + 7 H -0.1280908113 1.3216314157 -0.5349221744 + 8 H -0.0041303114 0.8306534736 1.1432569457 + 9 H -1.1696580941 -1.1882379790 0.5318557839 + 10 H -2.0051873763 0.0395449549 -0.1371855878 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1123368271 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519261 + N ( 3) 2.446736 1.461507 + H ( 4) 1.089133 2.164266 3.397330 + H ( 5) 1.088553 2.151483 2.668029 1.774675 + H ( 6) 1.091137 2.159876 2.733965 1.762258 1.763287 + H ( 7) 2.146438 1.090529 2.069540 2.487691 2.494049 3.056617 + H ( 8) 2.149266 1.097168 2.148233 2.480384 3.054162 2.503766 + H ( 9) 2.755607 2.051355 1.012514 3.743680 3.103754 2.630490 + H ( 10) 3.329359 2.051209 1.011214 4.174845 3.556844 3.693462 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.752915 + H ( 9) 2.919302 2.410018 + H ( 10) 2.307690 2.503920 1.628857 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000030 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17709 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.40E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0913618205 3.49E-02 + 2 -134.9352566057 1.34E-02 + 3 -135.0993908561 4.03E-03 + 4 -135.1209202934 2.95E-03 + 5 -135.1521790235 2.75E-04 + 6 -135.1524477139 6.58E-05 + 7 -135.1524653996 1.35E-05 + 8 -135.1524661877 2.04E-06 + 9 -135.1524662050 7.84E-07 + 10 -135.1524662077 2.19E-07 + 11 -135.1524662079 3.24E-08 + 12 -135.1524662078 5.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.04 s wall 25.68 s + SCF energy in the final basis set = -135.1524662078 + Total energy in the final basis set = -135.1524662078 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.518 -0.983 -0.823 -0.685 -0.561 -0.533 + -0.487 -0.429 -0.426 -0.402 -0.303 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.149 0.168 0.171 0.224 + 0.246 0.297 0.309 0.348 0.371 0.379 0.441 0.462 + 0.480 0.497 0.507 0.517 0.521 0.538 0.548 0.585 + 0.587 0.619 0.640 0.684 0.759 0.772 0.849 0.858 + 0.891 0.948 0.969 1.011 1.017 1.039 1.095 1.120 + 1.129 1.157 1.178 1.201 1.206 1.210 1.255 1.278 + 1.325 1.335 1.377 1.399 1.414 1.424 1.469 1.529 + 1.554 1.574 1.609 1.667 1.674 1.724 1.820 1.870 + 2.236 2.297 2.317 2.340 2.434 2.443 2.481 2.538 + 2.577 2.635 2.668 2.771 2.804 2.820 2.836 2.857 + 2.892 2.915 2.960 2.977 2.986 3.024 3.063 3.078 + 3.093 3.112 3.142 3.161 3.209 3.263 3.293 3.313 + 3.319 3.338 3.388 3.414 3.429 3.439 3.474 3.488 + 3.512 3.527 3.533 3.611 3.628 3.673 3.734 3.762 + 3.769 3.785 3.810 3.821 3.854 3.894 3.912 3.940 + 3.956 3.975 3.996 4.012 4.032 4.072 4.101 4.114 + 4.157 4.179 4.210 4.254 4.284 4.315 4.343 4.347 + 4.407 4.416 4.501 4.637 4.692 4.765 4.791 4.824 + 4.827 4.876 4.914 4.960 5.008 5.036 5.051 5.140 + 5.217 5.279 5.298 5.312 5.345 5.386 5.393 5.461 + 5.493 5.534 5.656 5.733 5.802 5.812 5.864 5.893 + 5.963 6.094 6.127 6.733 12.034 12.950 13.437 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.518 -0.983 -0.823 -0.685 -0.561 -0.533 + -0.487 -0.429 -0.426 -0.402 -0.303 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.149 0.168 0.171 0.224 + 0.246 0.297 0.309 0.348 0.371 0.379 0.441 0.462 + 0.480 0.497 0.507 0.517 0.521 0.538 0.548 0.585 + 0.587 0.619 0.640 0.684 0.759 0.772 0.849 0.858 + 0.891 0.948 0.969 1.011 1.017 1.039 1.095 1.120 + 1.129 1.157 1.178 1.201 1.206 1.210 1.255 1.278 + 1.325 1.335 1.377 1.399 1.414 1.424 1.469 1.529 + 1.554 1.574 1.609 1.667 1.674 1.724 1.820 1.870 + 2.236 2.297 2.317 2.340 2.434 2.443 2.481 2.538 + 2.577 2.635 2.668 2.771 2.804 2.820 2.836 2.857 + 2.892 2.915 2.960 2.977 2.986 3.024 3.063 3.078 + 3.093 3.112 3.142 3.161 3.209 3.263 3.293 3.313 + 3.319 3.338 3.388 3.414 3.429 3.439 3.474 3.488 + 3.512 3.527 3.533 3.611 3.628 3.673 3.734 3.762 + 3.769 3.785 3.810 3.821 3.854 3.894 3.912 3.940 + 3.956 3.975 3.996 4.012 4.032 4.072 4.101 4.114 + 4.157 4.179 4.210 4.254 4.284 4.315 4.343 4.347 + 4.407 4.416 4.501 4.637 4.692 4.765 4.791 4.824 + 4.827 4.876 4.914 4.960 5.008 5.036 5.051 5.140 + 5.217 5.279 5.298 5.312 5.345 5.386 5.393 5.461 + 5.493 5.534 5.656 5.733 5.802 5.812 5.864 5.893 + 5.963 6.094 6.127 6.733 12.034 12.950 13.437 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.317674 0.000000 + 2 C -0.111365 0.000000 + 3 N -0.422329 0.000000 + 4 H 0.097455 0.000000 + 5 H 0.117735 0.000000 + 6 H 0.099323 0.000000 + 7 H 0.106229 0.000000 + 8 H 0.087420 0.000000 + 9 H 0.169937 0.000000 + 10 H 0.173270 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3029 Y 0.4980 Z 1.1119 + Tot 1.2554 + Quadrupole Moments (Debye-Ang) + XX -19.3845 XY -0.4195 YY -20.5752 + XZ -1.2620 YZ -1.8044 ZZ -21.7014 + Octopole Moments (Debye-Ang^2) + XXX -13.3433 XXY 2.9084 XYY -2.7060 + YYY 3.6578 XXZ 2.4255 XYZ 1.9385 + YYZ 2.7968 XZZ -1.2810 YZZ 1.6791 + ZZZ 4.1657 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.1564 XXXY -1.8450 XXYY -39.2511 + XYYY -1.4059 YYYY -60.9473 XXXZ 3.4474 + XXYZ -3.2630 XYYZ -0.2960 YYYZ -6.4634 + XXZZ -38.7709 XYZZ -1.9290 YYZZ -16.7185 + XZZZ 1.4939 YZZZ -3.3081 ZZZZ -41.0779 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002387 0.0002491 -0.0000466 -0.0000139 -0.0000847 0.0000192 + 2 -0.0001421 -0.0003077 0.0000994 -0.0000425 -0.0000675 -0.0000352 + 3 -0.0001327 -0.0008932 0.0015645 0.0000022 0.0000116 0.0000227 + 7 8 9 10 + 1 -0.0004595 0.0000927 -0.0000772 0.0000822 + 2 0.0003498 -0.0001339 -0.0000127 0.0002924 + 3 0.0005972 -0.0000324 -0.0000300 -0.0011099 + Max gradient component = 1.564E-03 + RMS gradient = 4.310E-04 + Gradient time: CPU 6.05 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3129326550 -0.2298467414 -0.1834041783 + 2 C -0.0116528855 0.4524738600 0.1133534550 + 3 N -1.1233809901 -0.4546480592 -0.1644833738 + 4 H 2.1477979969 0.4527667925 -0.0309285493 + 5 H 1.3270648893 -0.5876075706 -1.2113902092 + 6 H 1.4583017806 -1.0883326138 0.4742056290 + 7 H -0.1280908113 1.3216314157 -0.5349221744 + 8 H -0.0041303114 0.8306534736 1.1432569457 + 9 H -1.1696580941 -1.1882379790 0.5318557839 + 10 H -2.0051873763 0.0395449549 -0.1371855878 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152466208 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -50.000 -50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013928 0.043335 0.057063 0.076091 0.083043 0.083893 + 0.099380 0.134396 0.159473 0.159972 0.160256 0.162473 + 0.165674 0.233880 0.330805 0.341446 0.347127 0.347515 + 0.349406 0.349620 0.360517 0.455547 0.461792 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000182 + Step Taken. Stepsize is 0.005804 + + Maximum Tolerance Cnvgd? + Gradient 0.000199 0.000300 YES + Displacement 0.002703 0.001200 NO + Energy change -0.000007 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006075 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3128717072 -0.2298261307 -0.1834875094 + 2 C -0.0113582228 0.4524383439 0.1125952296 + 3 N -1.1233684242 -0.4552945541 -0.1650219109 + 4 H 2.1481217807 0.4521354477 -0.0301495188 + 5 H 1.3279938993 -0.5870031422 -1.2116773901 + 6 H 1.4570734404 -1.0887929338 0.4737030820 + 7 H -0.1285005042 1.3222298328 -0.5347726100 + 8 H -0.0048407697 0.8307377375 1.1425692688 + 9 H -1.1689808732 -1.1874810494 0.5329192905 + 10 H -2.0050151803 0.0392539811 -0.1363201909 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1105255331 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518794 + N ( 3) 2.446721 1.462059 + H ( 4) 1.089140 2.164193 3.397686 + H ( 5) 1.088567 2.151279 2.668710 1.774381 + H ( 6) 1.091108 2.159186 2.732759 1.762349 1.763225 + H ( 7) 2.147052 1.090571 2.070283 2.488919 2.494944 3.056812 + H ( 8) 2.149323 1.097269 2.148203 2.480697 3.054327 2.503832 + H ( 9) 2.754983 2.050877 1.012571 3.742801 3.104686 2.628575 + H ( 10) 3.329114 2.051182 1.011288 4.174960 3.557744 3.691975 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.752236 + H ( 9) 2.919112 2.408340 + H ( 10) 2.307834 2.502539 1.628408 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000030 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17709 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.40E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0911665070 3.49E-02 + 2 -134.9352196555 1.34E-02 + 3 -135.0993826162 4.03E-03 + 4 -135.1209158076 2.95E-03 + 5 -135.1521795355 2.75E-04 + 6 -135.1524487569 6.59E-05 + 7 -135.1524664834 1.35E-05 + 8 -135.1524672728 2.04E-06 + 9 -135.1524672902 7.86E-07 + 10 -135.1524672929 2.19E-07 + 11 -135.1524672931 3.23E-08 + 12 -135.1524672930 5.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.80 s + SCF energy in the final basis set = -135.1524672930 + Total energy in the final basis set = -135.1524672930 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.518 -0.983 -0.823 -0.685 -0.561 -0.532 + -0.487 -0.429 -0.426 -0.402 -0.303 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.149 0.168 0.171 0.224 + 0.246 0.297 0.309 0.349 0.371 0.379 0.441 0.462 + 0.480 0.497 0.507 0.517 0.521 0.538 0.547 0.585 + 0.587 0.619 0.640 0.684 0.759 0.772 0.849 0.858 + 0.891 0.948 0.969 1.011 1.017 1.039 1.095 1.120 + 1.129 1.157 1.178 1.201 1.206 1.210 1.255 1.278 + 1.325 1.335 1.377 1.399 1.414 1.424 1.469 1.529 + 1.554 1.574 1.609 1.667 1.674 1.724 1.820 1.870 + 2.236 2.297 2.317 2.340 2.434 2.443 2.481 2.538 + 2.577 2.636 2.668 2.771 2.804 2.819 2.836 2.857 + 2.891 2.914 2.960 2.977 2.986 3.024 3.063 3.078 + 3.093 3.112 3.142 3.161 3.210 3.263 3.294 3.313 + 3.319 3.338 3.387 3.414 3.429 3.439 3.474 3.489 + 3.512 3.527 3.532 3.611 3.627 3.673 3.734 3.762 + 3.769 3.785 3.810 3.821 3.854 3.894 3.911 3.940 + 3.956 3.975 3.997 4.012 4.032 4.072 4.100 4.114 + 4.156 4.179 4.210 4.254 4.284 4.315 4.343 4.347 + 4.408 4.416 4.500 4.636 4.692 4.765 4.792 4.823 + 4.827 4.876 4.913 4.960 5.008 5.036 5.050 5.140 + 5.216 5.280 5.298 5.312 5.345 5.386 5.393 5.461 + 5.494 5.534 5.655 5.733 5.802 5.812 5.864 5.893 + 5.962 6.093 6.126 6.733 12.032 12.945 13.439 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.518 -0.983 -0.823 -0.685 -0.561 -0.532 + -0.487 -0.429 -0.426 -0.402 -0.303 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.149 0.168 0.171 0.224 + 0.246 0.297 0.309 0.349 0.371 0.379 0.441 0.462 + 0.480 0.497 0.507 0.517 0.521 0.538 0.547 0.585 + 0.587 0.619 0.640 0.684 0.759 0.772 0.849 0.858 + 0.891 0.948 0.969 1.011 1.017 1.039 1.095 1.120 + 1.129 1.157 1.178 1.201 1.206 1.210 1.255 1.278 + 1.325 1.335 1.377 1.399 1.414 1.424 1.469 1.529 + 1.554 1.574 1.609 1.667 1.674 1.724 1.820 1.870 + 2.236 2.297 2.317 2.340 2.434 2.443 2.481 2.538 + 2.577 2.636 2.668 2.771 2.804 2.819 2.836 2.857 + 2.891 2.914 2.960 2.977 2.986 3.024 3.063 3.078 + 3.093 3.112 3.142 3.161 3.210 3.263 3.294 3.313 + 3.319 3.338 3.387 3.414 3.429 3.439 3.474 3.489 + 3.512 3.527 3.532 3.611 3.627 3.673 3.734 3.762 + 3.769 3.785 3.810 3.821 3.854 3.894 3.911 3.940 + 3.956 3.975 3.997 4.012 4.032 4.072 4.100 4.114 + 4.156 4.179 4.210 4.254 4.284 4.315 4.343 4.347 + 4.408 4.416 4.500 4.636 4.692 4.765 4.792 4.823 + 4.827 4.876 4.913 4.960 5.008 5.036 5.050 5.140 + 5.216 5.280 5.298 5.312 5.345 5.386 5.393 5.461 + 5.494 5.534 5.655 5.733 5.802 5.812 5.864 5.893 + 5.962 6.093 6.126 6.733 12.032 12.945 13.439 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.317557 0.000000 + 2 C -0.111569 0.000000 + 3 N -0.422146 0.000000 + 4 H 0.097475 0.000000 + 5 H 0.117758 0.000000 + 6 H 0.099301 0.000000 + 7 H 0.106275 0.000000 + 8 H 0.087476 0.000000 + 9 H 0.169827 0.000000 + 10 H 0.173160 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3001 Y 0.5012 Z 1.1152 + Tot 1.2589 + Quadrupole Moments (Debye-Ang) + XX -19.3864 XY -0.4256 YY -20.5801 + XZ -1.2693 YZ -1.8061 ZZ -21.7011 + Octopole Moments (Debye-Ang^2) + XXX -13.3261 XXY 2.9184 XYY -2.6979 + YYY 3.6814 XXZ 2.4398 XYZ 1.9415 + YYZ 2.8074 XZZ -1.2810 YZZ 1.6818 + ZZZ 4.1862 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.1467 XXXY -1.8659 XXYY -39.2675 + XYYY -1.4356 YYYY -60.9745 XXXZ 3.4220 + XXYZ -3.2615 XYYZ -0.2986 YYYZ -6.4630 + XXZZ -38.7650 XYZZ -1.9331 YYZZ -16.7233 + XZZZ 1.4840 YZZZ -3.3094 ZZZZ -41.0749 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000698 0.0006930 -0.0002216 0.0000068 -0.0000571 -0.0000124 + 2 -0.0000955 -0.0004079 -0.0000918 -0.0000549 -0.0000537 -0.0000205 + 3 -0.0000356 -0.0010572 0.0014471 -0.0000283 0.0000067 0.0000147 + 7 8 9 10 + 1 -0.0005099 0.0000203 -0.0000582 0.0000691 + 2 0.0004429 -0.0000612 0.0000411 0.0003015 + 3 0.0007013 -0.0000039 0.0000098 -0.0010547 + Max gradient component = 1.447E-03 + RMS gradient = 4.512E-04 + Gradient time: CPU 5.92 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3128717072 -0.2298261307 -0.1834875094 + 2 C -0.0113582228 0.4524383439 0.1125952296 + 3 N -1.1233684242 -0.4552945541 -0.1650219109 + 4 H 2.1481217807 0.4521354477 -0.0301495188 + 5 H 1.3279938993 -0.5870031422 -1.2116773901 + 6 H 1.4570734404 -1.0887929338 0.4737030820 + 7 H -0.1285005042 1.3222298328 -0.5347726100 + 8 H -0.0048407697 0.8307377375 1.1425692688 + 9 H -1.1689808732 -1.1874810494 0.5329192905 + 10 H -2.0050151803 0.0392539811 -0.1363201909 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152467293 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -50.000 -50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014244 0.032786 0.061684 0.076222 0.083039 0.083842 + 0.101737 0.134015 0.155367 0.159868 0.160041 0.162221 + 0.165751 0.233770 0.325492 0.339851 0.347207 0.348283 + 0.349438 0.350191 0.358007 0.455544 0.459694 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002467 + + Maximum Tolerance Cnvgd? + Gradient 0.000064 0.000300 YES + Displacement 0.001752 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002899 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3127069085 -0.2298041808 -0.1835082853 + 2 C -0.0113616611 0.4525194532 0.1123082453 + 3 N -1.1233319621 -0.4554459811 -0.1649878338 + 4 H 2.1481696280 0.4517825066 -0.0296369119 + 5 H 1.3283569582 -0.5866898097 -1.2118089871 + 6 H 1.4563401150 -1.0890883898 0.4734025093 + 7 H -0.1285301526 1.3224848876 -0.5348550060 + 8 H -0.0049193593 0.8310891614 1.1422502169 + 9 H -1.1684246574 -1.1874526397 0.5331714855 + 10 H -2.0050089640 0.0390025250 -0.1359776923 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1124048038 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518628 + N ( 3) 2.446537 1.462112 + H ( 4) 1.089144 2.164191 3.397662 + H ( 5) 1.088584 2.151299 2.669052 1.774274 + H ( 6) 1.091115 2.158956 2.731987 1.762373 1.763157 + H ( 7) 2.147140 1.090591 2.070621 2.489323 2.495142 3.056809 + H ( 8) 2.149249 1.097332 2.148230 2.480521 3.054393 2.503941 + H ( 9) 2.754403 2.050714 1.012568 3.742144 3.104801 2.627287 + H ( 10) 3.328927 2.051164 1.011274 4.174996 3.558122 3.691188 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.751979 + H ( 9) 2.919220 2.408160 + H ( 10) 2.308160 2.502324 1.628443 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000030 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17709 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.40E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0912695622 3.49E-02 + 2 -134.9352207135 1.34E-02 + 3 -135.0993796151 4.03E-03 + 4 -135.1209147963 2.95E-03 + 5 -135.1521798229 2.75E-04 + 6 -135.1524489245 6.59E-05 + 7 -135.1524666571 1.35E-05 + 8 -135.1524674467 2.04E-06 + 9 -135.1524674641 7.86E-07 + 10 -135.1524674667 2.19E-07 + 11 -135.1524674670 3.23E-08 + 12 -135.1524674668 5.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 25.37 s + SCF energy in the final basis set = -135.1524674668 + Total energy in the final basis set = -135.1524674668 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.518 -0.983 -0.823 -0.685 -0.561 -0.532 + -0.487 -0.429 -0.426 -0.402 -0.303 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.149 0.168 0.171 0.224 + 0.246 0.297 0.309 0.349 0.371 0.379 0.441 0.462 + 0.480 0.497 0.507 0.517 0.521 0.538 0.547 0.585 + 0.587 0.619 0.640 0.684 0.759 0.772 0.849 0.858 + 0.891 0.948 0.969 1.011 1.017 1.039 1.096 1.120 + 1.129 1.157 1.178 1.201 1.206 1.210 1.255 1.278 + 1.325 1.335 1.377 1.399 1.414 1.424 1.469 1.529 + 1.554 1.574 1.609 1.667 1.674 1.724 1.821 1.870 + 2.236 2.297 2.318 2.340 2.434 2.443 2.481 2.538 + 2.577 2.636 2.668 2.771 2.804 2.819 2.836 2.857 + 2.891 2.914 2.960 2.977 2.986 3.024 3.063 3.078 + 3.093 3.112 3.142 3.161 3.210 3.263 3.294 3.313 + 3.319 3.338 3.387 3.414 3.429 3.439 3.474 3.489 + 3.512 3.527 3.532 3.611 3.627 3.673 3.733 3.762 + 3.769 3.785 3.810 3.821 3.854 3.894 3.911 3.940 + 3.956 3.975 3.997 4.012 4.032 4.072 4.100 4.115 + 4.156 4.179 4.210 4.254 4.284 4.316 4.343 4.347 + 4.408 4.415 4.500 4.636 4.692 4.765 4.792 4.823 + 4.827 4.876 4.913 4.960 5.007 5.036 5.050 5.140 + 5.216 5.280 5.298 5.312 5.345 5.386 5.393 5.461 + 5.494 5.534 5.655 5.733 5.802 5.812 5.864 5.893 + 5.962 6.093 6.126 6.733 12.031 12.945 13.439 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.518 -0.983 -0.823 -0.685 -0.561 -0.532 + -0.487 -0.429 -0.426 -0.402 -0.303 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.149 0.168 0.171 0.224 + 0.246 0.297 0.309 0.349 0.371 0.379 0.441 0.462 + 0.480 0.497 0.507 0.517 0.521 0.538 0.547 0.585 + 0.587 0.619 0.640 0.684 0.759 0.772 0.849 0.858 + 0.891 0.948 0.969 1.011 1.017 1.039 1.096 1.120 + 1.129 1.157 1.178 1.201 1.206 1.210 1.255 1.278 + 1.325 1.335 1.377 1.399 1.414 1.424 1.469 1.529 + 1.554 1.574 1.609 1.667 1.674 1.724 1.821 1.870 + 2.236 2.297 2.318 2.340 2.434 2.443 2.481 2.538 + 2.577 2.636 2.668 2.771 2.804 2.819 2.836 2.857 + 2.891 2.914 2.960 2.977 2.986 3.024 3.063 3.078 + 3.093 3.112 3.142 3.161 3.210 3.263 3.294 3.313 + 3.319 3.338 3.387 3.414 3.429 3.439 3.474 3.489 + 3.512 3.527 3.532 3.611 3.627 3.673 3.733 3.762 + 3.769 3.785 3.810 3.821 3.854 3.894 3.911 3.940 + 3.956 3.975 3.997 4.012 4.032 4.072 4.100 4.115 + 4.156 4.179 4.210 4.254 4.284 4.316 4.343 4.347 + 4.408 4.415 4.500 4.636 4.692 4.765 4.792 4.823 + 4.827 4.876 4.913 4.960 5.007 5.036 5.050 5.140 + 5.216 5.280 5.298 5.312 5.345 5.386 5.393 5.461 + 5.494 5.534 5.655 5.733 5.802 5.812 5.864 5.893 + 5.962 6.093 6.126 6.733 12.031 12.945 13.439 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.317533 0.000000 + 2 C -0.111563 0.000000 + 3 N -0.422118 0.000000 + 4 H 0.097474 0.000000 + 5 H 0.117762 0.000000 + 6 H 0.099270 0.000000 + 7 H 0.106284 0.000000 + 8 H 0.087448 0.000000 + 9 H 0.169824 0.000000 + 10 H 0.173151 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2995 Y 0.5015 Z 1.1155 + Tot 1.2592 + Quadrupole Moments (Debye-Ang) + XX -19.3868 XY -0.4267 YY -20.5803 + XZ -1.2705 YZ -1.8063 ZZ -21.7015 + Octopole Moments (Debye-Ang^2) + XXX -13.3201 XXY 2.9200 XYY -2.6956 + YYY 3.6840 XXZ 2.4414 XYZ 1.9420 + YYZ 2.8098 XZZ -1.2801 YZZ 1.6817 + ZZZ 4.1887 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.1163 XXXY -1.8713 XXYY -39.2703 + XYYY -1.4418 YYYY -60.9850 XXXZ 3.4198 + XXYZ -3.2581 XYYZ -0.2982 YYYZ -6.4619 + XXZZ -38.7590 XYZZ -1.9334 YYZZ -16.7252 + XZZZ 1.4847 YZZZ -3.3081 ZZZZ -41.0718 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000159 0.0007670 -0.0002681 0.0000158 -0.0000389 -0.0000207 + 2 -0.0000558 -0.0004733 -0.0001406 -0.0000620 -0.0000572 -0.0000236 + 3 -0.0000028 -0.0011360 0.0014599 -0.0000374 0.0000013 0.0000106 + 7 8 9 10 + 1 -0.0004999 0.0000126 -0.0000395 0.0000877 + 2 0.0004837 -0.0000262 0.0000516 0.0003034 + 3 0.0007391 0.0000126 0.0000091 -0.0010564 + Max gradient component = 1.460E-03 + RMS gradient = 4.687E-04 + Gradient time: CPU 6.03 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3127069085 -0.2298041808 -0.1835082853 + 2 C -0.0113616611 0.4525194532 0.1123082453 + 3 N -1.1233319621 -0.4554459811 -0.1649878338 + 4 H 2.1481696280 0.4517825066 -0.0296369119 + 5 H 1.3283569582 -0.5866898097 -1.2118089871 + 6 H 1.4563401150 -1.0890883898 0.4734025093 + 7 H -0.1285301526 1.3224848876 -0.5348550060 + 8 H -0.0049193593 0.8310891614 1.1422502169 + 9 H -1.1684246574 -1.1874526397 0.5331714855 + 10 H -2.0050089640 0.0390025250 -0.1359776923 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152467467 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -50.000 -50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013702 0.014969 0.070930 0.076707 0.083045 0.083688 + 0.097923 0.134805 0.159096 0.160038 0.161532 0.164830 + 0.167780 0.235445 0.332439 0.340096 0.347159 0.347923 + 0.349555 0.349794 0.379953 0.455778 0.464530 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003653 + + Maximum Tolerance Cnvgd? + Gradient 0.000038 0.000300 YES + Displacement 0.002729 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518628 + N ( 3) 2.446537 1.462112 + H ( 4) 1.089144 2.164191 3.397662 + H ( 5) 1.088584 2.151299 2.669052 1.774274 + H ( 6) 1.091115 2.158956 2.731987 1.762373 1.763157 + H ( 7) 2.147140 1.090591 2.070621 2.489323 2.495142 3.056809 + H ( 8) 2.149249 1.097332 2.148230 2.480521 3.054393 2.503941 + H ( 9) 2.754403 2.050714 1.012568 3.742144 3.104801 2.627287 + H ( 10) 3.328927 2.051164 1.011274 4.174996 3.558122 3.691188 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.751979 + H ( 9) 2.919220 2.408160 + H ( 10) 2.308160 2.502324 1.628443 + + Final energy is -135.152467466832 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3127069085 -0.2298041808 -0.1835082853 + 2 C -0.0113616611 0.4525194532 0.1123082453 + 3 N -1.1233319621 -0.4554459811 -0.1649878338 + 4 H 2.1481696280 0.4517825066 -0.0296369119 + 5 H 1.3283569582 -0.5866898097 -1.2118089871 + 6 H 1.4563401150 -1.0890883898 0.4734025093 + 7 H -0.1285301526 1.3224848876 -0.5348550060 + 8 H -0.0049193593 0.8310891614 1.1422502169 + 9 H -1.1684246574 -1.1874526397 0.5331714855 + 10 H -2.0050089640 0.0390025250 -0.1359776923 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090591 +H 1 1.097332 2 106.403171 +N 1 1.462112 2 107.524848 3 -121.777842 0 +H 4 1.011274 1 110.731714 2 50.000005 0 +H 4 1.012568 1 110.611758 2 168.632573 0 +C 1 1.518628 2 109.663176 3 118.261632 0 +H 7 1.088584 1 110.111047 2 62.143893 0 +H 7 1.089144 1 111.107173 2 -58.873280 0 +H 7 1.091115 1 110.569135 2 -178.616469 0 +$end + +PES scan, value: -50.0000 energy: -135.1524674668 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518628 + N ( 3) 2.446537 1.462112 + H ( 4) 1.089144 2.164191 3.397662 + H ( 5) 1.088584 2.151299 2.669052 1.774274 + H ( 6) 1.091115 2.158956 2.731987 1.762373 1.763157 + H ( 7) 2.147140 1.090591 2.070621 2.489323 2.495142 3.056809 + H ( 8) 2.149249 1.097332 2.148230 2.480521 3.054393 2.503941 + H ( 9) 2.754403 2.050714 1.012568 3.742144 3.104801 2.627287 + H ( 10) 3.328927 2.051164 1.011274 4.174996 3.558122 3.691188 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.751979 + H ( 9) 2.919220 2.408160 + H ( 10) 2.308160 2.502324 1.628443 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000030 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0912695593 3.49E-02 + 2 -134.9352207106 1.34E-02 + 3 -135.0993796122 4.03E-03 + 4 -135.1209147933 2.95E-03 + 5 -135.1521798199 2.75E-04 + 6 -135.1524489215 6.59E-05 + 7 -135.1524666541 1.35E-05 + 8 -135.1524674437 2.04E-06 + 9 -135.1524674611 7.86E-07 + 10 -135.1524674638 2.19E-07 + 11 -135.1524674640 3.23E-08 + 12 -135.1524674639 5.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.83 s wall 24.28 s + SCF energy in the final basis set = -135.1524674639 + Total energy in the final basis set = -135.1524674639 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.518 -0.983 -0.823 -0.685 -0.561 -0.532 + -0.487 -0.429 -0.426 -0.402 -0.303 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.149 0.168 0.171 0.224 + 0.246 0.297 0.309 0.349 0.371 0.379 0.441 0.462 + 0.480 0.497 0.507 0.517 0.521 0.538 0.547 0.585 + 0.587 0.619 0.640 0.684 0.759 0.772 0.849 0.858 + 0.891 0.948 0.969 1.011 1.017 1.039 1.096 1.120 + 1.129 1.157 1.178 1.201 1.206 1.210 1.255 1.278 + 1.325 1.335 1.377 1.399 1.414 1.424 1.469 1.529 + 1.554 1.574 1.609 1.667 1.674 1.724 1.821 1.870 + 2.236 2.297 2.318 2.340 2.434 2.443 2.481 2.538 + 2.577 2.636 2.668 2.771 2.804 2.819 2.836 2.857 + 2.891 2.914 2.960 2.977 2.986 3.024 3.063 3.078 + 3.093 3.112 3.142 3.161 3.210 3.263 3.294 3.313 + 3.319 3.338 3.387 3.414 3.429 3.439 3.474 3.489 + 3.512 3.527 3.532 3.611 3.627 3.673 3.733 3.762 + 3.769 3.785 3.810 3.821 3.854 3.894 3.911 3.940 + 3.956 3.975 3.997 4.012 4.032 4.072 4.100 4.115 + 4.156 4.179 4.210 4.254 4.284 4.316 4.343 4.347 + 4.408 4.415 4.500 4.636 4.692 4.765 4.792 4.823 + 4.827 4.876 4.913 4.960 5.007 5.036 5.050 5.140 + 5.216 5.280 5.298 5.312 5.345 5.386 5.393 5.461 + 5.494 5.534 5.655 5.733 5.802 5.812 5.864 5.893 + 5.962 6.093 6.126 6.733 12.031 12.945 13.439 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.518 -0.983 -0.823 -0.685 -0.561 -0.532 + -0.487 -0.429 -0.426 -0.402 -0.303 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.149 0.168 0.171 0.224 + 0.246 0.297 0.309 0.349 0.371 0.379 0.441 0.462 + 0.480 0.497 0.507 0.517 0.521 0.538 0.547 0.585 + 0.587 0.619 0.640 0.684 0.759 0.772 0.849 0.858 + 0.891 0.948 0.969 1.011 1.017 1.039 1.096 1.120 + 1.129 1.157 1.178 1.201 1.206 1.210 1.255 1.278 + 1.325 1.335 1.377 1.399 1.414 1.424 1.469 1.529 + 1.554 1.574 1.609 1.667 1.674 1.724 1.821 1.870 + 2.236 2.297 2.318 2.340 2.434 2.443 2.481 2.538 + 2.577 2.636 2.668 2.771 2.804 2.819 2.836 2.857 + 2.891 2.914 2.960 2.977 2.986 3.024 3.063 3.078 + 3.093 3.112 3.142 3.161 3.210 3.263 3.294 3.313 + 3.319 3.338 3.387 3.414 3.429 3.439 3.474 3.489 + 3.512 3.527 3.532 3.611 3.627 3.673 3.733 3.762 + 3.769 3.785 3.810 3.821 3.854 3.894 3.911 3.940 + 3.956 3.975 3.997 4.012 4.032 4.072 4.100 4.115 + 4.156 4.179 4.210 4.254 4.284 4.316 4.343 4.347 + 4.408 4.415 4.500 4.636 4.692 4.765 4.792 4.823 + 4.827 4.876 4.913 4.960 5.007 5.036 5.050 5.140 + 5.216 5.280 5.298 5.312 5.345 5.386 5.393 5.461 + 5.494 5.534 5.655 5.733 5.802 5.812 5.864 5.893 + 5.962 6.093 6.126 6.733 12.031 12.945 13.439 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.317533 0.000000 + 2 C -0.111563 0.000000 + 3 N -0.422118 0.000000 + 4 H 0.097474 0.000000 + 5 H 0.117762 0.000000 + 6 H 0.099270 0.000000 + 7 H 0.106284 0.000000 + 8 H 0.087448 0.000000 + 9 H 0.169824 0.000000 + 10 H 0.173151 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2995 Y 0.5015 Z 1.1155 + Tot 1.2592 + Quadrupole Moments (Debye-Ang) + XX -19.3868 XY -0.4267 YY -20.5803 + XZ -1.2705 YZ -1.8063 ZZ -21.7015 + Octopole Moments (Debye-Ang^2) + XXX -13.3201 XXY 2.9200 XYY -2.6956 + YYY 3.6840 XXZ 2.4414 XYZ 1.9420 + YYZ 2.8098 XZZ -1.2801 YZZ 1.6817 + ZZZ 4.1887 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.1163 XXXY -1.8713 XXYY -39.2703 + XYYY -1.4418 YYYY -60.9850 XXXZ 3.4198 + XXYZ -3.2581 XYYZ -0.2982 YYYZ -6.4619 + XXZZ -38.7590 XYZZ -1.9334 YYZZ -16.7252 + XZZZ 1.4847 YZZZ -3.3081 ZZZZ -41.0718 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000159 0.0007670 -0.0002681 0.0000158 -0.0000389 -0.0000207 + 2 -0.0000558 -0.0004733 -0.0001406 -0.0000620 -0.0000572 -0.0000236 + 3 -0.0000028 -0.0011360 0.0014599 -0.0000374 0.0000013 0.0000106 + 7 8 9 10 + 1 -0.0004999 0.0000126 -0.0000395 0.0000877 + 2 0.0004837 -0.0000262 0.0000516 0.0003034 + 3 0.0007391 0.0000126 0.0000091 -0.0010564 + Max gradient component = 1.460E-03 + RMS gradient = 4.687E-04 + Gradient time: CPU 6.00 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3127069085 -0.2298041808 -0.1835082853 + 2 C -0.0113616611 0.4525194532 0.1123082453 + 3 N -1.1233319621 -0.4554459811 -0.1649878338 + 4 H 2.1481696280 0.4517825066 -0.0296369119 + 5 H 1.3283569582 -0.5866898097 -1.2118089871 + 6 H 1.4563401150 -1.0890883898 0.4734025093 + 7 H -0.1285301526 1.3224848876 -0.5348550060 + 8 H -0.0049193593 0.8310891614 1.1422502169 + 9 H -1.1684246574 -1.1874526397 0.5331714855 + 10 H -2.0050089640 0.0390025250 -0.1359776923 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152467464 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -50.000 -40.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056754 0.072896 0.079620 0.083061 + 0.083889 0.099892 0.133732 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218685 0.304991 0.339789 0.346841 + 0.347444 0.349117 0.349768 0.367011 0.455453 0.457599 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01601982 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01402964 + Step Taken. Stepsize is 0.171941 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171938 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.196570 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3283750562 -0.2353891131 -0.1881476170 + 2 C 0.0023363117 0.4433081607 0.1072483543 + 3 N -1.1291078352 -0.4494133704 -0.1388041037 + 4 H 2.1616502753 0.4497043017 -0.0380319573 + 5 H 1.3437330476 -0.5959679107 -1.2151669633 + 6 H 1.4760565229 -1.0917856229 0.4716410274 + 7 H -0.1842804362 1.3315970089 -0.4973235091 + 8 H 0.0015459378 0.8310547011 1.1337941863 + 9 H -1.1899030180 -1.1858519091 0.5534770398 + 10 H -2.0064090089 0.0511412865 -0.1883287169 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9369259376 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518640 + N ( 3) 2.467279 1.462074 + H ( 4) 1.089144 2.164205 3.412866 + H ( 5) 1.088587 2.151330 2.700922 1.774279 + H ( 6) 1.091121 2.158969 2.751757 1.762384 1.763141 + H ( 7) 2.199810 1.090592 2.047738 2.547955 2.562349 3.093282 + H ( 8) 2.155298 1.097335 2.130137 2.486897 3.058673 2.511960 + H ( 9) 2.791973 2.067539 1.012567 3.775955 3.145692 2.668874 + H ( 10) 3.347071 2.067902 1.011269 4.189768 3.563229 3.724165 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.716281 + H ( 9) 2.907406 2.413344 + H ( 10) 2.248377 2.527480 1.657441 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000030 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17684 function pairs ( 22149 Cartesian) + Smallest overlap matrix eigenvalue = 8.62E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0854211405 3.49E-02 + 2 -134.9343377317 1.34E-02 + 3 -135.0981128057 4.03E-03 + 4 -135.1195315392 2.95E-03 + 5 -135.1507204393 2.72E-04 + 6 -135.1509828439 6.53E-05 + 7 -135.1510003424 1.34E-05 + 8 -135.1510011183 2.14E-06 + 9 -135.1510011370 8.54E-07 + 10 -135.1510011401 2.11E-07 + 11 -135.1510011403 3.21E-08 + 12 -135.1510011401 4.88E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.89 s wall 24.99 s + SCF energy in the final basis set = -135.1510011401 + Total energy in the final basis set = -135.1510011401 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.520 -0.980 -0.822 -0.687 -0.564 -0.529 + -0.485 -0.432 -0.428 -0.402 -0.297 + -- Virtual -- + 0.067 0.103 0.109 0.130 0.151 0.169 0.170 0.226 + 0.247 0.296 0.306 0.350 0.372 0.377 0.442 0.460 + 0.481 0.497 0.507 0.515 0.527 0.539 0.550 0.584 + 0.587 0.618 0.639 0.686 0.756 0.777 0.844 0.858 + 0.893 0.950 0.968 1.016 1.024 1.034 1.092 1.117 + 1.125 1.147 1.177 1.196 1.205 1.217 1.258 1.277 + 1.326 1.338 1.374 1.402 1.417 1.424 1.463 1.529 + 1.558 1.578 1.608 1.661 1.685 1.724 1.825 1.865 + 2.239 2.290 2.314 2.322 2.425 2.442 2.489 2.542 + 2.575 2.640 2.671 2.761 2.808 2.816 2.831 2.856 + 2.887 2.925 2.957 2.971 3.002 3.032 3.055 3.084 + 3.086 3.118 3.139 3.165 3.212 3.266 3.282 3.305 + 3.315 3.320 3.400 3.417 3.424 3.436 3.482 3.490 + 3.521 3.534 3.543 3.602 3.609 3.665 3.738 3.761 + 3.766 3.775 3.803 3.824 3.852 3.885 3.916 3.943 + 3.966 3.979 4.006 4.028 4.047 4.068 4.097 4.110 + 4.158 4.183 4.217 4.241 4.283 4.309 4.323 4.351 + 4.366 4.425 4.486 4.640 4.680 4.765 4.789 4.810 + 4.837 4.895 4.936 4.947 5.010 5.026 5.058 5.142 + 5.225 5.280 5.289 5.309 5.327 5.353 5.391 5.448 + 5.477 5.517 5.668 5.738 5.796 5.811 5.874 5.899 + 5.976 6.111 6.144 6.709 11.959 12.943 13.421 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.520 -0.980 -0.822 -0.687 -0.564 -0.529 + -0.485 -0.432 -0.428 -0.402 -0.297 + -- Virtual -- + 0.067 0.103 0.109 0.130 0.151 0.169 0.170 0.226 + 0.247 0.296 0.306 0.350 0.372 0.377 0.442 0.460 + 0.481 0.497 0.507 0.515 0.527 0.539 0.550 0.584 + 0.587 0.618 0.639 0.686 0.756 0.777 0.844 0.858 + 0.893 0.950 0.968 1.016 1.024 1.034 1.092 1.117 + 1.125 1.147 1.177 1.196 1.205 1.217 1.258 1.277 + 1.326 1.338 1.374 1.402 1.417 1.424 1.463 1.529 + 1.558 1.578 1.608 1.661 1.685 1.724 1.825 1.865 + 2.239 2.290 2.314 2.322 2.425 2.442 2.489 2.542 + 2.575 2.640 2.671 2.761 2.808 2.816 2.831 2.856 + 2.887 2.925 2.957 2.971 3.002 3.032 3.055 3.084 + 3.086 3.118 3.139 3.165 3.212 3.266 3.282 3.305 + 3.315 3.320 3.400 3.417 3.424 3.436 3.482 3.490 + 3.521 3.534 3.543 3.602 3.609 3.665 3.738 3.761 + 3.766 3.775 3.803 3.824 3.852 3.885 3.916 3.943 + 3.966 3.979 4.006 4.028 4.047 4.068 4.097 4.110 + 4.158 4.183 4.217 4.241 4.283 4.309 4.323 4.351 + 4.366 4.425 4.486 4.640 4.680 4.765 4.789 4.810 + 4.837 4.895 4.936 4.947 5.010 5.026 5.058 5.142 + 5.225 5.280 5.289 5.309 5.327 5.353 5.391 5.448 + 5.477 5.517 5.668 5.738 5.796 5.811 5.874 5.899 + 5.976 6.111 6.144 6.709 11.959 12.943 13.421 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.312107 0.000000 + 2 C -0.111507 0.000000 + 3 N -0.435292 0.000000 + 4 H 0.097649 0.000000 + 5 H 0.116139 0.000000 + 6 H 0.100748 0.000000 + 7 H 0.105348 0.000000 + 8 H 0.086698 0.000000 + 9 H 0.174462 0.000000 + 10 H 0.177861 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3155 Y 0.4941 Z 1.0113 + Tot 1.1689 + Quadrupole Moments (Debye-Ang) + XX -19.2330 XY -0.5210 YY -20.5145 + XZ -1.0243 YZ -1.8187 ZZ -21.7063 + Octopole Moments (Debye-Ang^2) + XXX -13.6471 XXY 2.9283 XYY -2.9258 + YYY 3.8501 XXZ 1.9261 XYZ 1.9956 + YYZ 2.8249 XZZ -1.5485 YZZ 1.5383 + ZZZ 3.8075 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.0488 XXXY -1.4897 XXYY -39.4382 + XYYY -1.2523 YYYY -60.4981 XXXZ 4.8826 + XXYZ -3.3752 XYYZ -0.1232 YYYZ -6.3227 + XXZZ -38.9296 XYZZ -1.7817 YYZZ -16.6555 + XZZZ 2.1124 YZZZ -3.1304 ZZZZ -40.8709 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0024081 0.0114698 -0.0041231 0.0002035 -0.0003208 0.0007090 + 2 -0.0024785 -0.0041363 0.0046611 -0.0001101 0.0001260 -0.0004854 + 3 0.0030607 -0.0092227 0.0063313 -0.0000573 0.0000876 -0.0001110 + 7 8 9 10 + 1 -0.0074187 -0.0031113 0.0018993 -0.0017159 + 2 0.0016574 0.0018039 -0.0027963 0.0017581 + 3 0.0059241 -0.0020430 0.0002474 -0.0042172 + Max gradient component = 1.147E-02 + RMS gradient = 4.000E-03 + Gradient time: CPU 5.98 s wall 6.62 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3283750562 -0.2353891131 -0.1881476170 + 2 C 0.0023363117 0.4433081607 0.1072483543 + 3 N -1.1291078352 -0.4494133704 -0.1388041037 + 4 H 2.1616502753 0.4497043017 -0.0380319573 + 5 H 1.3437330476 -0.5959679107 -1.2151669633 + 6 H 1.4760565229 -1.0917856229 0.4716410274 + 7 H -0.1842804362 1.3315970089 -0.4973235091 + 8 H 0.0015459378 0.8310547011 1.1337941863 + 9 H -1.1899030180 -1.1858519091 0.5534770398 + 10 H -2.0064090089 0.0511412865 -0.1883287169 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151001140 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -40.149 -40.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.964595 0.044999 0.061023 0.073045 0.081374 0.083166 + 0.083889 0.119211 0.138732 0.160000 0.162823 0.224129 + 0.310625 0.340690 0.346898 0.347766 0.349127 0.349780 + 0.367141 0.456159 0.462411 1.041024 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002880 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00074255 + Step Taken. Stepsize is 0.076200 + + Maximum Tolerance Cnvgd? + Gradient 0.005491 0.000300 NO + Displacement 0.035165 0.001200 NO + Energy change 0.001466 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.083766 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3201774553 -0.2315189089 -0.1903438818 + 2 C -0.0004763913 0.4451326280 0.1135975961 + 3 N -1.1228424453 -0.4573673180 -0.1352625281 + 4 H 2.1543662674 0.4522378969 -0.0400510703 + 5 H 1.3334961435 -0.5903528435 -1.2181477460 + 6 H 1.4651987896 -1.0887206484 0.4683640274 + 7 H -0.1625609841 1.3338908998 -0.4985862703 + 8 H 0.0104128596 0.8301910007 1.1425393331 + 9 H -1.1943892247 -1.1828702135 0.5650143539 + 10 H -1.9993856168 0.0377750397 -0.2067660736 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0668062581 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.514716 + N ( 3) 2.454055 1.461555 + H ( 4) 1.089028 2.160325 3.402432 + H ( 5) 1.088724 2.150641 2.687736 1.774468 + H ( 6) 1.090744 2.150993 2.731470 1.762950 1.763530 + H ( 7) 2.178080 1.091298 2.064643 2.521055 2.541391 3.074677 + H ( 8) 2.149253 1.098685 2.138890 2.477480 3.056360 2.500627 + H ( 9) 2.792612 2.068719 1.010871 3.775427 3.149754 2.663008 + H ( 10) 3.330509 2.064997 1.009260 4.177706 3.539144 3.705150 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.725377 + H ( 9) 2.920617 2.416092 + H ( 10) 2.266936 2.547123 1.653372 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000030 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17685 function pairs ( 22150 Cartesian) + Smallest overlap matrix eigenvalue = 8.49E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0926062978 3.49E-02 + 2 -134.9353103055 1.34E-02 + 3 -135.0986000236 4.03E-03 + 4 -135.1200129015 2.95E-03 + 5 -135.1512279231 2.69E-04 + 6 -135.1514841341 6.54E-05 + 7 -135.1515016448 1.35E-05 + 8 -135.1515024253 2.07E-06 + 9 -135.1515024432 8.17E-07 + 10 -135.1515024461 2.15E-07 + 11 -135.1515024464 3.25E-08 + 12 -135.1515024462 4.93E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.00 s wall 25.13 s + SCF energy in the final basis set = -135.1515024462 + Total energy in the final basis set = -135.1515024462 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.518 -0.981 -0.823 -0.686 -0.564 -0.530 + -0.486 -0.431 -0.428 -0.401 -0.297 + -- Virtual -- + 0.068 0.104 0.109 0.130 0.151 0.169 0.170 0.227 + 0.247 0.296 0.307 0.351 0.372 0.377 0.443 0.461 + 0.480 0.498 0.508 0.515 0.528 0.541 0.551 0.583 + 0.587 0.619 0.640 0.684 0.754 0.782 0.845 0.860 + 0.893 0.952 0.969 1.015 1.022 1.036 1.092 1.121 + 1.129 1.151 1.178 1.197 1.204 1.217 1.254 1.278 + 1.326 1.333 1.375 1.405 1.419 1.424 1.465 1.527 + 1.557 1.578 1.606 1.662 1.684 1.724 1.825 1.871 + 2.240 2.292 2.315 2.324 2.430 2.448 2.488 2.547 + 2.575 2.638 2.670 2.766 2.808 2.818 2.833 2.857 + 2.888 2.925 2.958 2.974 3.003 3.031 3.058 3.083 + 3.088 3.115 3.142 3.165 3.211 3.267 3.286 3.305 + 3.315 3.323 3.401 3.416 3.425 3.438 3.483 3.488 + 3.522 3.532 3.547 3.610 3.612 3.666 3.740 3.765 + 3.769 3.781 3.806 3.822 3.855 3.891 3.911 3.944 + 3.966 3.982 4.003 4.027 4.042 4.069 4.102 4.115 + 4.158 4.187 4.218 4.244 4.284 4.314 4.328 4.354 + 4.368 4.425 4.488 4.637 4.680 4.765 4.788 4.815 + 4.835 4.892 4.929 4.947 5.003 5.032 5.062 5.140 + 5.226 5.284 5.296 5.312 5.339 5.359 5.398 5.454 + 5.479 5.524 5.674 5.737 5.800 5.810 5.878 5.903 + 5.977 6.114 6.140 6.717 11.968 12.973 13.452 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.518 -0.981 -0.823 -0.686 -0.564 -0.530 + -0.486 -0.431 -0.428 -0.401 -0.297 + -- Virtual -- + 0.068 0.104 0.109 0.130 0.151 0.169 0.170 0.227 + 0.247 0.296 0.307 0.351 0.372 0.377 0.443 0.461 + 0.480 0.498 0.508 0.515 0.528 0.541 0.551 0.583 + 0.587 0.619 0.640 0.684 0.754 0.782 0.845 0.860 + 0.893 0.952 0.969 1.015 1.022 1.036 1.092 1.121 + 1.129 1.151 1.178 1.197 1.204 1.217 1.254 1.278 + 1.326 1.333 1.375 1.405 1.419 1.424 1.465 1.527 + 1.557 1.578 1.606 1.662 1.684 1.724 1.825 1.871 + 2.240 2.292 2.315 2.324 2.430 2.448 2.488 2.547 + 2.575 2.638 2.670 2.766 2.808 2.818 2.833 2.857 + 2.888 2.925 2.958 2.974 3.003 3.031 3.058 3.083 + 3.088 3.115 3.142 3.165 3.211 3.267 3.286 3.305 + 3.315 3.323 3.401 3.416 3.425 3.438 3.483 3.488 + 3.522 3.532 3.547 3.610 3.612 3.666 3.740 3.765 + 3.769 3.781 3.806 3.822 3.855 3.891 3.911 3.944 + 3.966 3.982 4.003 4.027 4.042 4.069 4.102 4.115 + 4.158 4.187 4.218 4.244 4.284 4.314 4.328 4.354 + 4.368 4.425 4.488 4.637 4.680 4.765 4.788 4.815 + 4.835 4.892 4.929 4.947 5.003 5.032 5.062 5.140 + 5.226 5.284 5.296 5.312 5.339 5.359 5.398 5.454 + 5.479 5.524 5.674 5.737 5.800 5.810 5.878 5.903 + 5.977 6.114 6.140 6.717 11.968 12.973 13.452 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.310869 0.000000 + 2 C -0.111546 0.000000 + 3 N -0.434189 0.000000 + 4 H 0.096361 0.000000 + 5 H 0.115872 0.000000 + 6 H 0.099761 0.000000 + 7 H 0.105163 0.000000 + 8 H 0.086570 0.000000 + 9 H 0.175069 0.000000 + 10 H 0.177808 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3502 Y 0.5064 Z 0.9934 + Tot 1.1687 + Quadrupole Moments (Debye-Ang) + XX -19.2635 XY -0.4317 YY -20.5608 + XZ -0.9757 YZ -1.8468 ZZ -21.6275 + Octopole Moments (Debye-Ang^2) + XXX -13.7752 XXY 2.8283 XYY -2.8755 + YYY 3.9476 XXZ 1.7579 XYZ 2.0129 + YYZ 2.8029 XZZ -1.6153 YZZ 1.5440 + ZZZ 3.7038 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.7951 XXXY -1.6022 XXYY -39.2581 + XYYY -1.5369 YYYY -60.7890 XXXZ 5.1808 + XXYZ -3.3769 XYYZ -0.1607 YYYZ -6.4231 + XXZZ -38.5550 XYZZ -1.8287 YYZZ -16.6828 + XZZZ 2.2432 YZZZ -3.1791 ZZZZ -40.9683 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002291 0.0087353 -0.0043147 -0.0001789 -0.0000519 -0.0001009 + 2 -0.0010035 -0.0038336 0.0018191 -0.0000161 0.0000034 0.0000190 + 3 0.0020237 -0.0077930 0.0071059 -0.0001079 -0.0000699 0.0000327 + 7 8 9 10 + 1 -0.0039570 -0.0016008 0.0013791 0.0003189 + 2 0.0023745 0.0017483 -0.0020350 0.0009239 + 3 0.0044626 -0.0008509 -0.0007533 -0.0040498 + Max gradient component = 8.735E-03 + RMS gradient = 3.167E-03 + Gradient time: CPU 5.96 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3201774553 -0.2315189089 -0.1903438818 + 2 C -0.0004763913 0.4451326280 0.1135975961 + 3 N -1.1228424453 -0.4573673180 -0.1352625281 + 4 H 2.1543662674 0.4522378969 -0.0400510703 + 5 H 1.3334961435 -0.5903528435 -1.2181477460 + 6 H 1.4651987896 -1.0887206484 0.4683640274 + 7 H -0.1625609841 1.3338908998 -0.4985862703 + 8 H 0.0104128596 0.8301910007 1.1425393331 + 9 H -1.1943892247 -1.1828702135 0.5650143539 + 10 H -1.9993856168 0.0377750397 -0.2067660736 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151502446 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -40.000 -40.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.954780 0.035848 0.045023 0.072570 0.078076 0.083126 + 0.083889 0.103276 0.133571 0.159819 0.160000 0.166629 + 0.231906 0.329407 0.342536 0.347004 0.348698 0.349605 + 0.351565 0.373401 0.455028 0.466795 1.055998 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000005 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00052890 + Step Taken. Stepsize is 0.117006 + + Maximum Tolerance Cnvgd? + Gradient 0.002256 0.000300 NO + Displacement 0.052801 0.001200 NO + Energy change -0.000501 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.111958 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3167294760 -0.2268116121 -0.1929477675 + 2 C -0.0069666375 0.4423909615 0.1231943492 + 3 N -1.1190631365 -0.4653095005 -0.1333011200 + 4 H 2.1506132471 0.4577001215 -0.0416923942 + 5 H 1.3266545446 -0.5793344396 -1.2227794070 + 6 H 1.4692535079 -1.0883827889 0.4586305272 + 7 H -0.1431618982 1.3258997856 -0.5026070617 + 8 H 0.0147949366 0.8193970944 1.1554214447 + 9 H -1.2107904464 -1.1632078777 0.5897791683 + 10 H -1.9940667405 0.0260557886 -0.2333399986 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1324841246 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516558 + N ( 3) 2.448168 1.458242 + H ( 4) 1.089402 2.163925 3.398694 + H ( 5) 1.088542 2.152699 2.679832 1.774631 + H ( 6) 1.090927 2.152908 2.727267 1.762086 1.762556 + H ( 7) 2.153621 1.091222 2.072969 2.495519 2.511758 3.058206 + H ( 8) 2.146552 1.099136 2.144041 2.475000 3.055039 2.498118 + H ( 9) 2.806752 2.060301 1.009119 3.784856 3.172523 2.684294 + H ( 10) 3.320684 2.061315 1.008503 4.171501 3.517482 3.703429 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740849 + H ( 9) 2.920410 2.398486 + H ( 10) 2.277707 2.567796 1.644808 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000028 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2581 shell pairs + There are 17715 function pairs ( 22186 Cartesian) + Smallest overlap matrix eigenvalue = 8.39E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0970047970 3.50E-02 + 2 -134.9357142944 1.34E-02 + 3 -135.0989068253 4.03E-03 + 4 -135.1203636373 2.95E-03 + 5 -135.1515572541 2.67E-04 + 6 -135.1518093509 6.52E-05 + 7 -135.1518267863 1.36E-05 + 8 -135.1518275785 2.00E-06 + 9 -135.1518275956 7.85E-07 + 10 -135.1518275982 2.18E-07 + 11 -135.1518275985 3.26E-08 + 12 -135.1518275984 4.88E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.18 s wall 25.66 s + SCF energy in the final basis set = -135.1518275984 + Total energy in the final basis set = -135.1518275984 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.517 -0.982 -0.823 -0.685 -0.565 -0.531 + -0.486 -0.431 -0.427 -0.399 -0.299 + -- Virtual -- + 0.068 0.104 0.109 0.129 0.151 0.170 0.170 0.227 + 0.247 0.296 0.309 0.350 0.372 0.377 0.444 0.461 + 0.481 0.498 0.508 0.514 0.528 0.541 0.550 0.581 + 0.587 0.619 0.641 0.680 0.752 0.787 0.846 0.862 + 0.893 0.953 0.971 1.012 1.020 1.038 1.091 1.124 + 1.133 1.153 1.180 1.199 1.203 1.216 1.252 1.280 + 1.325 1.328 1.374 1.409 1.419 1.424 1.468 1.526 + 1.556 1.578 1.604 1.664 1.680 1.726 1.823 1.874 + 2.240 2.295 2.315 2.326 2.436 2.451 2.484 2.548 + 2.576 2.635 2.668 2.771 2.807 2.822 2.835 2.859 + 2.890 2.924 2.960 2.976 3.004 3.029 3.060 3.080 + 3.092 3.114 3.145 3.164 3.208 3.268 3.288 3.306 + 3.316 3.324 3.399 3.417 3.428 3.439 3.481 3.487 + 3.520 3.528 3.549 3.610 3.620 3.669 3.736 3.767 + 3.770 3.784 3.812 3.820 3.858 3.897 3.907 3.945 + 3.965 3.982 3.994 4.026 4.037 4.070 4.100 4.118 + 4.160 4.190 4.219 4.243 4.283 4.317 4.333 4.356 + 4.372 4.423 4.491 4.636 4.684 4.765 4.786 4.821 + 4.829 4.882 4.926 4.950 5.003 5.036 5.064 5.140 + 5.223 5.286 5.298 5.313 5.348 5.367 5.397 5.459 + 5.483 5.532 5.676 5.734 5.803 5.814 5.878 5.905 + 5.977 6.114 6.141 6.728 11.968 13.017 13.442 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.517 -0.982 -0.823 -0.685 -0.565 -0.531 + -0.486 -0.431 -0.427 -0.399 -0.299 + -- Virtual -- + 0.068 0.104 0.109 0.129 0.151 0.170 0.170 0.227 + 0.247 0.296 0.309 0.350 0.372 0.377 0.444 0.461 + 0.481 0.498 0.508 0.514 0.528 0.541 0.550 0.581 + 0.587 0.619 0.641 0.680 0.752 0.787 0.846 0.862 + 0.893 0.953 0.971 1.012 1.020 1.038 1.091 1.124 + 1.133 1.153 1.180 1.199 1.203 1.216 1.252 1.280 + 1.325 1.328 1.374 1.409 1.419 1.424 1.468 1.526 + 1.556 1.578 1.604 1.664 1.680 1.726 1.823 1.874 + 2.240 2.295 2.315 2.326 2.436 2.451 2.484 2.548 + 2.576 2.635 2.668 2.771 2.807 2.822 2.835 2.859 + 2.890 2.924 2.960 2.976 3.004 3.029 3.060 3.080 + 3.092 3.114 3.145 3.164 3.208 3.268 3.288 3.306 + 3.316 3.324 3.399 3.417 3.428 3.439 3.481 3.487 + 3.520 3.528 3.549 3.610 3.620 3.669 3.736 3.767 + 3.770 3.784 3.812 3.820 3.858 3.897 3.907 3.945 + 3.965 3.982 3.994 4.026 4.037 4.070 4.100 4.118 + 4.160 4.190 4.219 4.243 4.283 4.317 4.333 4.356 + 4.372 4.423 4.491 4.636 4.684 4.765 4.786 4.821 + 4.829 4.882 4.926 4.950 5.003 5.036 5.064 5.140 + 5.223 5.286 5.298 5.313 5.348 5.367 5.397 5.459 + 5.483 5.532 5.676 5.734 5.803 5.814 5.878 5.905 + 5.977 6.114 6.141 6.728 11.968 13.017 13.442 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.309668 0.000000 + 2 C -0.113528 0.000000 + 3 N -0.430053 0.000000 + 4 H 0.095317 0.000000 + 5 H 0.115609 0.000000 + 6 H 0.098847 0.000000 + 7 H 0.104877 0.000000 + 8 H 0.086843 0.000000 + 9 H 0.174320 0.000000 + 10 H 0.177437 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3993 Y 0.5378 Z 0.9840 + Tot 1.1904 + Quadrupole Moments (Debye-Ang) + XX -19.2578 XY -0.3710 YY -20.7154 + XZ -0.9346 YZ -1.8897 ZZ -21.4904 + Octopole Moments (Debye-Ang^2) + XXX -13.9224 XXY 2.7400 XYY -2.7411 + YYY 4.1874 XXZ 1.6114 XYZ 2.0571 + YYZ 2.7706 XZZ -1.7613 YZZ 1.5636 + ZZZ 3.6231 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.4673 XXXY -1.6889 XXYY -39.2298 + XYYY -1.9264 YYYY -60.9832 XXXZ 5.5599 + XXYZ -3.4367 XYYZ -0.1796 YYYZ -6.4938 + XXZZ -38.3012 XYZZ -1.8154 YYZZ -16.6565 + XZZZ 2.3860 YZZZ -3.2516 ZZZZ -41.1210 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009968 0.0021711 -0.0028200 0.0000951 0.0001752 -0.0002764 + 2 0.0004884 -0.0036870 0.0011822 -0.0001452 -0.0001368 0.0001797 + 3 0.0002359 -0.0045761 0.0066213 -0.0000733 0.0000331 0.0001366 + 7 8 9 10 + 1 -0.0007718 -0.0000548 0.0011782 0.0013002 + 2 0.0017063 0.0008581 -0.0004685 0.0000228 + 3 0.0021391 0.0003715 -0.0014704 -0.0034175 + Max gradient component = 6.621E-03 + RMS gradient = 2.000E-03 + Gradient time: CPU 5.99 s wall 6.59 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3167294760 -0.2268116121 -0.1929477675 + 2 C -0.0069666375 0.4423909615 0.1231943492 + 3 N -1.1190631365 -0.4653095005 -0.1333011200 + 4 H 2.1506132471 0.4577001215 -0.0416923942 + 5 H 1.3266545446 -0.5793344396 -1.2227794070 + 6 H 1.4692535079 -1.0883827889 0.4586305272 + 7 H -0.1431618982 1.3258997856 -0.5026070617 + 8 H 0.0147949366 0.8193970944 1.1554214447 + 9 H -1.2107904464 -1.1632078777 0.5897791683 + 10 H -1.9940667405 0.0260557886 -0.2333399986 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151827598 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -40.000 -40.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.940993 0.022673 0.045056 0.073240 0.079806 0.083259 + 0.083899 0.114176 0.135044 0.159855 0.160000 0.161743 + 0.167364 0.232477 0.329893 0.344332 0.347009 0.349064 + 0.349703 0.355123 0.374233 0.456807 0.475076 1.079599 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000059 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00011463 + Step Taken. Stepsize is 0.064828 + + Maximum Tolerance Cnvgd? + Gradient 0.001266 0.000300 NO + Displacement 0.032748 0.001200 NO + Energy change -0.000325 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.060373 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3182228006 -0.2257199899 -0.1937069543 + 2 C -0.0086044531 0.4402715885 0.1267069597 + 3 N -1.1172557013 -0.4705182717 -0.1346294052 + 4 H 2.1498477258 0.4612814261 -0.0410805509 + 5 H 1.3255075859 -0.5730271837 -1.2253168596 + 6 H 1.4766021112 -1.0906028091 0.4524548259 + 7 H -0.1400509469 1.3203491068 -0.5042695790 + 8 H 0.0139854693 0.8125566562 1.1596012010 + 9 H -1.2239384403 -1.1500124298 0.6045817897 + 10 H -1.9903192982 0.0238194395 -0.2439836867 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1068018208 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518776 + N ( 3) 2.448463 1.458404 + H ( 4) 1.089434 2.165066 3.398671 + H ( 5) 1.088529 2.152812 2.677163 1.775316 + H ( 6) 1.091161 2.157667 2.730800 1.762153 1.762280 + H ( 7) 2.147869 1.090846 2.073347 2.489212 2.500529 3.056399 + H ( 8) 2.147207 1.098170 2.144999 2.475265 3.054139 2.502263 + H ( 9) 2.820313 2.057767 1.009716 3.794151 3.190786 2.705474 + H ( 10) 3.318320 2.058649 1.009241 4.168156 3.509124 3.707628 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746438 + H ( 9) 2.916685 2.385829 + H ( 10) 2.274254 2.570874 1.638684 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000028 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2581 shell pairs + There are 17715 function pairs ( 22186 Cartesian) + Smallest overlap matrix eigenvalue = 8.37E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0948385434 3.50E-02 + 2 -134.9354568469 1.34E-02 + 3 -135.0989063790 4.03E-03 + 4 -135.1203943306 2.95E-03 + 5 -135.1516332197 2.69E-04 + 6 -135.1518893656 6.54E-05 + 7 -135.1519069074 1.36E-05 + 8 -135.1519077090 1.99E-06 + 9 -135.1519077260 7.82E-07 + 10 -135.1519077286 2.19E-07 + 11 -135.1519077289 3.28E-08 + 12 -135.1519077287 4.92E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.19 s wall 25.25 s + SCF energy in the final basis set = -135.1519077287 + Total energy in the final basis set = -135.1519077287 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.517 -0.983 -0.823 -0.685 -0.565 -0.531 + -0.485 -0.430 -0.427 -0.399 -0.300 + -- Virtual -- + 0.067 0.104 0.109 0.129 0.151 0.170 0.171 0.226 + 0.247 0.296 0.309 0.350 0.372 0.377 0.444 0.461 + 0.482 0.499 0.508 0.513 0.527 0.541 0.550 0.580 + 0.587 0.619 0.641 0.678 0.750 0.788 0.847 0.863 + 0.893 0.952 0.971 1.011 1.020 1.040 1.091 1.125 + 1.133 1.154 1.180 1.199 1.204 1.216 1.252 1.281 + 1.324 1.327 1.373 1.410 1.418 1.424 1.468 1.525 + 1.556 1.578 1.604 1.664 1.677 1.726 1.821 1.873 + 2.239 2.296 2.314 2.326 2.439 2.450 2.481 2.546 + 2.577 2.633 2.666 2.773 2.806 2.823 2.836 2.859 + 2.891 2.922 2.960 2.976 3.003 3.028 3.058 3.079 + 3.094 3.114 3.147 3.163 3.206 3.266 3.290 3.306 + 3.315 3.324 3.398 3.417 3.429 3.439 3.479 3.488 + 3.517 3.526 3.547 3.608 3.622 3.671 3.733 3.766 + 3.770 3.783 3.813 3.820 3.861 3.898 3.904 3.946 + 3.965 3.982 3.991 4.024 4.036 4.070 4.095 4.117 + 4.160 4.189 4.217 4.243 4.282 4.315 4.333 4.356 + 4.378 4.420 4.493 4.637 4.686 4.767 4.785 4.821 + 4.828 4.878 4.925 4.952 5.005 5.035 5.064 5.140 + 5.222 5.285 5.298 5.312 5.349 5.375 5.395 5.459 + 5.486 5.534 5.671 5.730 5.802 5.815 5.874 5.902 + 5.971 6.108 6.138 6.733 11.954 13.013 13.429 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.517 -0.983 -0.823 -0.685 -0.565 -0.531 + -0.485 -0.430 -0.427 -0.399 -0.300 + -- Virtual -- + 0.067 0.104 0.109 0.129 0.151 0.170 0.171 0.226 + 0.247 0.296 0.309 0.350 0.372 0.377 0.444 0.461 + 0.482 0.499 0.508 0.513 0.527 0.541 0.550 0.580 + 0.587 0.619 0.641 0.678 0.750 0.788 0.847 0.863 + 0.893 0.952 0.971 1.011 1.020 1.040 1.091 1.125 + 1.133 1.154 1.180 1.199 1.204 1.216 1.252 1.281 + 1.324 1.327 1.373 1.410 1.418 1.424 1.468 1.525 + 1.556 1.578 1.604 1.664 1.677 1.726 1.821 1.873 + 2.239 2.296 2.314 2.326 2.439 2.450 2.481 2.546 + 2.577 2.633 2.666 2.773 2.806 2.823 2.836 2.859 + 2.891 2.922 2.960 2.976 3.003 3.028 3.058 3.079 + 3.094 3.114 3.147 3.163 3.206 3.266 3.290 3.306 + 3.315 3.324 3.398 3.417 3.429 3.439 3.479 3.488 + 3.517 3.526 3.547 3.608 3.622 3.671 3.733 3.766 + 3.770 3.783 3.813 3.820 3.861 3.898 3.904 3.946 + 3.965 3.982 3.991 4.024 4.036 4.070 4.095 4.117 + 4.160 4.189 4.217 4.243 4.282 4.315 4.333 4.356 + 4.378 4.420 4.493 4.637 4.686 4.767 4.785 4.821 + 4.828 4.878 4.925 4.952 5.005 5.035 5.064 5.140 + 5.222 5.285 5.298 5.312 5.349 5.375 5.395 5.459 + 5.486 5.534 5.671 5.730 5.802 5.815 5.874 5.902 + 5.971 6.108 6.138 6.733 11.954 13.013 13.429 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.308820 0.000000 + 2 C -0.115777 0.000000 + 3 N -0.427269 0.000000 + 4 H 0.094908 0.000000 + 5 H 0.115538 0.000000 + 6 H 0.098831 0.000000 + 7 H 0.105025 0.000000 + 8 H 0.087707 0.000000 + 9 H 0.173373 0.000000 + 10 H 0.176484 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4176 Y 0.5676 Z 0.9938 + Tot 1.2182 + Quadrupole Moments (Debye-Ang) + XX -19.2573 XY -0.3756 YY -20.8076 + XZ -0.9381 YZ -1.9106 ZZ -21.4223 + Octopole Moments (Debye-Ang^2) + XXX -14.0000 XXY 2.7310 XYY -2.6662 + YYY 4.3953 XXZ 1.6260 XYZ 2.0897 + YYZ 2.7782 XZZ -1.8560 YZZ 1.5942 + ZZZ 3.6451 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.8866 XXXY -1.7471 XXYY -39.2765 + XYYY -2.1637 YYYY -61.1238 XXXZ 5.6383 + XXYZ -3.4982 XYYZ -0.1872 YYYZ -6.5133 + XXZZ -38.2511 XYZZ -1.8000 YYZZ -16.6504 + XZZZ 2.4047 YZZZ -3.2914 ZZZZ -41.1674 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004784 -0.0000743 -0.0013266 0.0000492 0.0000640 -0.0000346 + 2 0.0004202 -0.0023367 0.0010698 -0.0001292 -0.0001778 0.0000006 + 3 -0.0002470 -0.0029277 0.0051921 0.0000217 0.0000303 0.0001185 + 7 8 9 10 + 1 -0.0002147 0.0003395 0.0006273 0.0010486 + 2 0.0011239 0.0002585 -0.0001813 -0.0000482 + 3 0.0013640 0.0003338 -0.0010287 -0.0028569 + Max gradient component = 5.192E-03 + RMS gradient = 1.398E-03 + Gradient time: CPU 6.02 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3182228006 -0.2257199899 -0.1937069543 + 2 C -0.0086044531 0.4402715885 0.1267069597 + 3 N -1.1172557013 -0.4705182717 -0.1346294052 + 4 H 2.1498477258 0.4612814261 -0.0410805509 + 5 H 1.3255075859 -0.5730271837 -1.2253168596 + 6 H 1.4766021112 -1.0906028091 0.4524548259 + 7 H -0.1400509469 1.3203491068 -0.5042695790 + 8 H 0.0139854693 0.8125566562 1.1596012010 + 9 H -1.2239384403 -1.1500124298 0.6045817897 + 10 H -1.9903192982 0.0238194395 -0.2439836867 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151907729 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -40.000 -40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014795 0.045129 0.073341 0.080827 0.083085 0.083906 + 0.112087 0.134824 0.159864 0.160000 0.160003 0.161855 + 0.166486 0.232378 0.326895 0.340508 0.347116 0.348361 + 0.349445 0.350195 0.381761 0.455432 0.463838 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00006789 + Step Taken. Stepsize is 0.056023 + + Maximum Tolerance Cnvgd? + Gradient 0.001311 0.000300 NO + Displacement 0.028833 0.001200 NO + Energy change -0.000080 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.050168 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3211699590 -0.2252888833 -0.1943385707 + 2 C -0.0082108757 0.4378542618 0.1275349833 + 3 N -1.1162029567 -0.4760309848 -0.1375677373 + 4 H 2.1508215895 0.4636138707 -0.0394525342 + 5 H 1.3275279694 -0.5674845455 -1.2276298451 + 6 H 1.4818357170 -1.0929344795 0.4474538658 + 7 H -0.1420399533 1.3159734302 -0.5050626477 + 8 H 0.0110660891 0.8061987034 1.1607656210 + 9 H -1.2349801336 -1.1376929738 0.6172786257 + 10 H -1.9869905515 0.0241891336 -0.2486240201 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0562232562 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520071 + N ( 3) 2.450894 1.460518 + H ( 4) 1.089449 2.165634 3.400883 + H ( 5) 1.088499 2.152063 2.677391 1.775596 + H ( 6) 1.091109 2.160070 2.733610 1.762800 1.762332 + H ( 7) 2.147795 1.090497 2.072517 2.490085 2.495826 3.057302 + H ( 8) 2.148638 1.097094 2.144882 2.477184 3.053606 2.505730 + H ( 9) 2.832862 2.056006 1.010791 3.802517 3.208625 2.722486 + H ( 10) 3.317998 2.056255 1.010359 4.166334 3.506360 3.710154 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.748798 + H ( 9) 2.911125 2.372072 + H ( 10) 2.266784 2.567128 1.632568 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17713 function pairs ( 22184 Cartesian) + Smallest overlap matrix eigenvalue = 8.35E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0909879532 3.49E-02 + 2 -134.9350562188 1.34E-02 + 3 -135.0988730712 4.03E-03 + 4 -135.1203776719 2.95E-03 + 5 -135.1516670719 2.73E-04 + 6 -135.1519301700 6.58E-05 + 7 -135.1519479152 1.37E-05 + 8 -135.1519487270 2.00E-06 + 9 -135.1519487440 7.93E-07 + 10 -135.1519487468 2.19E-07 + 11 -135.1519487471 3.28E-08 + 12 -135.1519487469 4.98E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.19 s wall 25.88 s + SCF energy in the final basis set = -135.1519487469 + Total energy in the final basis set = -135.1519487469 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.517 -0.983 -0.823 -0.685 -0.564 -0.531 + -0.484 -0.430 -0.427 -0.399 -0.302 + -- Virtual -- + 0.067 0.104 0.109 0.129 0.151 0.169 0.171 0.226 + 0.246 0.296 0.309 0.349 0.372 0.376 0.444 0.461 + 0.482 0.499 0.508 0.512 0.527 0.540 0.549 0.580 + 0.587 0.619 0.641 0.677 0.747 0.788 0.848 0.864 + 0.893 0.952 0.970 1.011 1.019 1.040 1.091 1.125 + 1.133 1.154 1.180 1.199 1.204 1.216 1.253 1.281 + 1.324 1.326 1.373 1.409 1.416 1.424 1.467 1.525 + 1.556 1.579 1.604 1.661 1.675 1.724 1.819 1.871 + 2.239 2.297 2.314 2.325 2.440 2.448 2.478 2.543 + 2.578 2.632 2.665 2.774 2.805 2.822 2.836 2.857 + 2.892 2.921 2.960 2.977 3.001 3.028 3.055 3.080 + 3.095 3.115 3.148 3.163 3.206 3.263 3.292 3.306 + 3.314 3.324 3.396 3.417 3.431 3.437 3.479 3.490 + 3.512 3.526 3.545 3.605 3.621 3.673 3.729 3.765 + 3.770 3.782 3.812 3.822 3.863 3.897 3.900 3.948 + 3.965 3.981 3.991 4.021 4.036 4.068 4.090 4.116 + 4.159 4.187 4.216 4.243 4.280 4.312 4.331 4.357 + 4.385 4.416 4.494 4.638 4.687 4.770 4.786 4.820 + 4.828 4.877 4.924 4.954 5.006 5.033 5.065 5.141 + 5.220 5.283 5.298 5.310 5.348 5.380 5.392 5.458 + 5.488 5.535 5.663 5.726 5.801 5.816 5.869 5.898 + 5.962 6.101 6.134 6.736 11.933 12.990 13.423 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.517 -0.983 -0.823 -0.685 -0.564 -0.531 + -0.484 -0.430 -0.427 -0.399 -0.302 + -- Virtual -- + 0.067 0.104 0.109 0.129 0.151 0.169 0.171 0.226 + 0.246 0.296 0.309 0.349 0.372 0.376 0.444 0.461 + 0.482 0.499 0.508 0.512 0.527 0.540 0.549 0.580 + 0.587 0.619 0.641 0.677 0.747 0.788 0.848 0.864 + 0.893 0.952 0.970 1.011 1.019 1.040 1.091 1.125 + 1.133 1.154 1.180 1.199 1.204 1.216 1.253 1.281 + 1.324 1.326 1.373 1.409 1.416 1.424 1.467 1.525 + 1.556 1.579 1.604 1.661 1.675 1.724 1.819 1.871 + 2.239 2.297 2.314 2.325 2.440 2.448 2.478 2.543 + 2.578 2.632 2.665 2.774 2.805 2.822 2.836 2.857 + 2.892 2.921 2.960 2.977 3.001 3.028 3.055 3.080 + 3.095 3.115 3.148 3.163 3.206 3.263 3.292 3.306 + 3.314 3.324 3.396 3.417 3.431 3.437 3.479 3.490 + 3.512 3.526 3.545 3.605 3.621 3.673 3.729 3.765 + 3.770 3.782 3.812 3.822 3.863 3.897 3.900 3.948 + 3.965 3.981 3.991 4.021 4.036 4.068 4.090 4.116 + 4.159 4.187 4.216 4.243 4.280 4.312 4.331 4.357 + 4.385 4.416 4.494 4.638 4.687 4.770 4.786 4.820 + 4.828 4.877 4.924 4.954 5.006 5.033 5.065 5.141 + 5.220 5.283 5.298 5.310 5.348 5.380 5.392 5.458 + 5.488 5.535 5.663 5.726 5.801 5.816 5.869 5.898 + 5.962 6.101 6.134 6.736 11.933 12.990 13.423 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.307861 0.000000 + 2 C -0.118178 0.000000 + 3 N -0.424729 0.000000 + 4 H 0.094768 0.000000 + 5 H 0.115552 0.000000 + 6 H 0.098988 0.000000 + 7 H 0.105179 0.000000 + 8 H 0.088764 0.000000 + 9 H 0.172215 0.000000 + 10 H 0.175303 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4222 Y 0.6014 Z 1.0127 + Tot 1.2512 + Quadrupole Moments (Debye-Ang) + XX -19.2587 XY -0.4064 YY -20.8912 + XZ -0.9654 YZ -1.9267 ZZ -21.3735 + Octopole Moments (Debye-Ang^2) + XXX -14.0358 XXY 2.7729 XYY -2.5995 + YYY 4.6273 XXZ 1.7006 XYZ 2.1211 + YYZ 2.8095 XZZ -1.9299 YZZ 1.6332 + ZZZ 3.7255 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.4783 XXXY -1.8404 XXYY -39.3762 + XYYY -2.4115 YYYY -61.2646 XXXZ 5.5904 + XXYZ -3.5551 XYYZ -0.1924 YYYZ -6.5151 + XXZZ -38.2550 XYZZ -1.8006 YYZZ -16.6544 + XZZZ 2.3792 YZZZ -3.3234 ZZZZ -41.1799 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001878 -0.0002383 -0.0004006 0.0000220 -0.0000782 0.0000572 + 2 0.0000407 -0.0010855 0.0006289 -0.0000717 -0.0001234 -0.0000616 + 3 -0.0002939 -0.0018496 0.0034200 0.0000489 0.0000223 0.0000611 + 7 8 9 10 + 1 -0.0004370 0.0003065 0.0000487 0.0005320 + 2 0.0006945 -0.0001599 0.0000577 0.0000802 + 3 0.0010756 0.0000833 -0.0002963 -0.0022714 + Max gradient component = 3.420E-03 + RMS gradient = 9.050E-04 + Gradient time: CPU 6.02 s wall 6.35 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3211699590 -0.2252888833 -0.1943385707 + 2 C -0.0082108757 0.4378542618 0.1275349833 + 3 N -1.1162029567 -0.4760309848 -0.1375677373 + 4 H 2.1508215895 0.4636138707 -0.0394525342 + 5 H 1.3275279694 -0.5674845455 -1.2276298451 + 6 H 1.4818357170 -1.0929344795 0.4474538658 + 7 H -0.1420399533 1.3159734302 -0.5050626477 + 8 H 0.0110660891 0.8061987034 1.1607656210 + 9 H -1.2349801336 -1.1376929738 0.6172786257 + 10 H -1.9869905515 0.0241891336 -0.2486240201 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151948747 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -40.000 -40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015427 0.045162 0.070155 0.077131 0.083069 0.083908 + 0.097774 0.133893 0.159524 0.159996 0.160222 0.162539 + 0.166680 0.231727 0.327441 0.338168 0.347106 0.347602 + 0.349303 0.349851 0.378078 0.454231 0.462480 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001348 + Step Taken. Stepsize is 0.015574 + + Maximum Tolerance Cnvgd? + Gradient 0.000628 0.000300 NO + Displacement 0.009002 0.001200 NO + Energy change -0.000041 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.013447 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3221668877 -0.2254364466 -0.1945008423 + 2 C -0.0071788941 0.4374337505 0.1262398864 + 3 N -1.1160332744 -0.4777524908 -0.1391135671 + 4 H 2.1517414829 0.4631965967 -0.0382991992 + 5 H 1.3297787438 -0.5664814901 -1.2281524081 + 6 H 1.4812420429 -1.0937316998 0.4466553444 + 7 H -0.1449371780 1.3160380128 -0.5048264217 + 8 H 0.0093387361 0.8052749664 1.1594879478 + 9 H -1.2360246770 -1.1354822525 0.6195833123 + 10 H -1.9860970168 0.0253385861 -0.2467163122 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0366258248 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519681 + N ( 3) 2.451846 1.462032 + H ( 4) 1.089407 2.165335 3.402044 + H ( 5) 1.088488 2.151669 2.678782 1.775278 + H ( 6) 1.091019 2.159289 2.732836 1.763172 1.762361 + H ( 7) 2.150544 1.090490 2.072307 2.493936 2.498373 3.058883 + H ( 8) 2.149225 1.096896 2.144525 2.478225 3.053867 2.506164 + H ( 9) 2.834653 2.056092 1.011250 3.803359 3.212668 2.723084 + H ( 10) 3.318166 2.055489 1.010787 4.166157 3.508347 3.708844 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.747748 + H ( 9) 2.909419 2.368325 + H ( 10) 2.263271 2.562709 1.631131 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17713 function pairs ( 22184 Cartesian) + Smallest overlap matrix eigenvalue = 8.36E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0894283219 3.49E-02 + 2 -134.9349140883 1.34E-02 + 3 -135.0988597882 4.03E-03 + 4 -135.1203638094 2.96E-03 + 5 -135.1516726398 2.74E-04 + 6 -135.1519385930 6.60E-05 + 7 -135.1519564474 1.37E-05 + 8 -135.1519572625 2.01E-06 + 9 -135.1519572797 8.01E-07 + 10 -135.1519572825 2.18E-07 + 11 -135.1519572828 3.28E-08 + 12 -135.1519572826 5.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.93 s wall 25.59 s + SCF energy in the final basis set = -135.1519572826 + Total energy in the final basis set = -135.1519572826 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.517 -0.983 -0.823 -0.685 -0.564 -0.531 + -0.484 -0.431 -0.427 -0.399 -0.302 + -- Virtual -- + 0.067 0.104 0.109 0.129 0.151 0.169 0.171 0.226 + 0.246 0.296 0.309 0.350 0.372 0.376 0.443 0.460 + 0.483 0.499 0.508 0.511 0.526 0.540 0.549 0.580 + 0.588 0.619 0.640 0.677 0.747 0.788 0.848 0.864 + 0.893 0.952 0.970 1.011 1.019 1.040 1.091 1.124 + 1.132 1.153 1.180 1.198 1.204 1.217 1.253 1.281 + 1.324 1.327 1.374 1.409 1.416 1.424 1.466 1.525 + 1.556 1.579 1.604 1.661 1.675 1.724 1.818 1.870 + 2.239 2.297 2.314 2.324 2.440 2.448 2.478 2.543 + 2.578 2.632 2.665 2.774 2.805 2.821 2.836 2.857 + 2.891 2.920 2.960 2.977 3.000 3.028 3.054 3.081 + 3.095 3.115 3.148 3.163 3.206 3.262 3.292 3.306 + 3.314 3.324 3.395 3.417 3.431 3.436 3.479 3.491 + 3.511 3.526 3.544 3.604 3.620 3.673 3.727 3.765 + 3.769 3.781 3.811 3.822 3.863 3.895 3.899 3.949 + 3.965 3.981 3.992 4.021 4.036 4.068 4.088 4.116 + 4.158 4.185 4.216 4.243 4.280 4.311 4.330 4.357 + 4.387 4.414 4.493 4.638 4.686 4.771 4.786 4.819 + 4.829 4.877 4.923 4.954 5.005 5.033 5.065 5.142 + 5.220 5.283 5.297 5.310 5.348 5.380 5.392 5.457 + 5.489 5.535 5.661 5.725 5.801 5.816 5.868 5.897 + 5.959 6.099 6.132 6.737 11.925 12.974 13.425 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.517 -0.983 -0.823 -0.685 -0.564 -0.531 + -0.484 -0.431 -0.427 -0.399 -0.302 + -- Virtual -- + 0.067 0.104 0.109 0.129 0.151 0.169 0.171 0.226 + 0.246 0.296 0.309 0.350 0.372 0.376 0.443 0.460 + 0.483 0.499 0.508 0.511 0.526 0.540 0.549 0.580 + 0.588 0.619 0.640 0.677 0.747 0.788 0.848 0.864 + 0.893 0.952 0.970 1.011 1.019 1.040 1.091 1.124 + 1.132 1.153 1.180 1.198 1.204 1.217 1.253 1.281 + 1.324 1.327 1.374 1.409 1.416 1.424 1.466 1.525 + 1.556 1.579 1.604 1.661 1.675 1.724 1.818 1.870 + 2.239 2.297 2.314 2.324 2.440 2.448 2.478 2.543 + 2.578 2.632 2.665 2.774 2.805 2.821 2.836 2.857 + 2.891 2.920 2.960 2.977 3.000 3.028 3.054 3.081 + 3.095 3.115 3.148 3.163 3.206 3.262 3.292 3.306 + 3.314 3.324 3.395 3.417 3.431 3.436 3.479 3.491 + 3.511 3.526 3.544 3.604 3.620 3.673 3.727 3.765 + 3.769 3.781 3.811 3.822 3.863 3.895 3.899 3.949 + 3.965 3.981 3.992 4.021 4.036 4.068 4.088 4.116 + 4.158 4.185 4.216 4.243 4.280 4.311 4.330 4.357 + 4.387 4.414 4.493 4.638 4.686 4.771 4.786 4.819 + 4.829 4.877 4.923 4.954 5.005 5.033 5.065 5.142 + 5.220 5.283 5.297 5.310 5.348 5.380 5.392 5.457 + 5.489 5.535 5.661 5.725 5.801 5.816 5.868 5.897 + 5.959 6.099 6.132 6.737 11.925 12.974 13.425 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.307567 0.000000 + 2 C -0.118836 0.000000 + 3 N -0.424224 0.000000 + 4 H 0.094838 0.000000 + 5 H 0.115618 0.000000 + 6 H 0.099076 0.000000 + 7 H 0.105242 0.000000 + 8 H 0.089098 0.000000 + 9 H 0.171878 0.000000 + 10 H 0.174878 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4165 Y 0.6116 Z 1.0222 + Tot 1.2619 + Quadrupole Moments (Debye-Ang) + XX -19.2623 XY -0.4265 YY -20.9055 + XZ -0.9846 YZ -1.9295 ZZ -21.3715 + Octopole Moments (Debye-Ang^2) + XXX -14.0158 XXY 2.8050 XYY -2.5873 + YYY 4.6939 XXZ 1.7463 XYZ 2.1299 + YYZ 2.8317 XZZ -1.9359 YZZ 1.6457 + ZZZ 3.7769 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.6462 XXXY -1.8877 XXYY -39.4185 + XYYY -2.4794 YYYY -61.3190 XXXZ 5.5152 + XXYZ -3.5639 XYYZ -0.1954 YYYZ -6.5116 + XXZZ -38.2683 XYZZ -1.8099 YYZZ -16.6631 + XZZZ 2.3504 YZZZ -3.3283 ZZZZ -41.1673 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002345 0.0007615 -0.0004423 -0.0000029 -0.0000783 0.0000167 + 2 -0.0001422 -0.0008005 0.0002585 -0.0000607 -0.0000842 -0.0000515 + 3 -0.0001052 -0.0019523 0.0028943 0.0000109 0.0000227 0.0000368 + 7 8 9 10 + 1 -0.0008286 0.0001010 -0.0001020 0.0003403 + 2 0.0007413 -0.0001387 0.0000407 0.0002373 + 3 0.0012525 -0.0000243 -0.0000127 -0.0021228 + Max gradient component = 2.894E-03 + RMS gradient = 8.427E-04 + Gradient time: CPU 6.00 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3221668877 -0.2254364466 -0.1945008423 + 2 C -0.0071788941 0.4374337505 0.1262398864 + 3 N -1.1160332744 -0.4777524908 -0.1391135671 + 4 H 2.1517414829 0.4631965967 -0.0382991992 + 5 H 1.3297787438 -0.5664814901 -1.2281524081 + 6 H 1.4812420429 -1.0937316998 0.4466553444 + 7 H -0.1449371780 1.3160380128 -0.5048264217 + 8 H 0.0093387361 0.8052749664 1.1594879478 + 9 H -1.2360246770 -1.1354822525 0.6195833123 + 10 H -1.9860970168 0.0253385861 -0.2467163122 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151957283 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -40.000 -40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016735 0.041258 0.055748 0.075652 0.083141 0.083900 + 0.096353 0.133837 0.158987 0.160001 0.160231 0.161559 + 0.166634 0.231913 0.329264 0.340303 0.346970 0.347163 + 0.349137 0.349736 0.361077 0.455873 0.465455 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000251 + Step Taken. Stepsize is 0.006824 + + Maximum Tolerance Cnvgd? + Gradient 0.000223 0.000300 YES + Displacement 0.003401 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007458 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3221645876 -0.2254663334 -0.1945766094 + 2 C -0.0067015311 0.4375060214 0.1252314456 + 3 N -1.1160798289 -0.4781628445 -0.1395845414 + 4 H 2.1521842248 0.4624157793 -0.0374587105 + 5 H 1.3310477459 -0.5663211235 -1.2282863417 + 6 H 1.4796069404 -1.0939970195 0.4466028155 + 7 H -0.1461451485 1.3167482311 -0.5046646596 + 8 H 0.0088058402 0.8056912257 1.1584867625 + 9 H -1.2348051583 -1.1356199823 0.6195958001 + 10 H -1.9860808190 0.0256035784 -0.2449882204 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0349385176 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519110 + N ( 3) 2.451921 1.462634 + H ( 4) 1.089404 2.165150 3.402450 + H ( 5) 1.088493 2.151570 2.679828 1.775003 + H ( 6) 1.090983 2.158215 2.731384 1.763263 1.762318 + H ( 7) 2.151863 1.090541 2.072622 2.496094 2.500335 3.059358 + H ( 8) 2.149181 1.097004 2.144444 2.478345 3.054084 2.505763 + H ( 9) 2.833611 2.056054 1.011286 3.802254 3.212845 2.720238 + H ( 10) 3.318142 2.055400 1.010837 4.166427 3.510070 3.707128 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746786 + H ( 9) 2.909167 2.367628 + H ( 10) 2.262708 2.560830 1.631061 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17714 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.36E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0892701125 3.49E-02 + 2 -134.9348994349 1.34E-02 + 3 -135.0988608160 4.03E-03 + 4 -135.1203633663 2.96E-03 + 5 -135.1516735607 2.74E-04 + 6 -135.1519399718 6.61E-05 + 7 -135.1519578626 1.37E-05 + 8 -135.1519586786 2.02E-06 + 9 -135.1519586958 8.03E-07 + 10 -135.1519586986 2.18E-07 + 11 -135.1519586989 3.28E-08 + 12 -135.1519586988 5.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.85 s wall 25.25 s + SCF energy in the final basis set = -135.1519586988 + Total energy in the final basis set = -135.1519586988 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.517 -0.983 -0.823 -0.685 -0.564 -0.531 + -0.484 -0.431 -0.427 -0.399 -0.302 + -- Virtual -- + 0.067 0.104 0.109 0.129 0.151 0.169 0.171 0.226 + 0.246 0.296 0.309 0.350 0.371 0.376 0.443 0.460 + 0.483 0.499 0.508 0.512 0.526 0.540 0.549 0.580 + 0.588 0.618 0.640 0.677 0.747 0.787 0.848 0.864 + 0.893 0.952 0.970 1.012 1.019 1.040 1.091 1.124 + 1.132 1.153 1.180 1.198 1.204 1.217 1.253 1.282 + 1.324 1.327 1.374 1.409 1.416 1.424 1.466 1.525 + 1.556 1.580 1.605 1.661 1.675 1.724 1.819 1.870 + 2.239 2.297 2.314 2.324 2.440 2.448 2.478 2.543 + 2.578 2.632 2.665 2.774 2.805 2.821 2.836 2.856 + 2.891 2.920 2.960 2.978 3.000 3.028 3.054 3.081 + 3.095 3.115 3.147 3.163 3.206 3.262 3.292 3.306 + 3.314 3.324 3.395 3.417 3.431 3.435 3.479 3.491 + 3.510 3.526 3.544 3.604 3.619 3.673 3.727 3.765 + 3.769 3.781 3.811 3.823 3.863 3.894 3.900 3.949 + 3.965 3.981 3.993 4.021 4.036 4.068 4.088 4.116 + 4.157 4.185 4.216 4.243 4.280 4.312 4.330 4.357 + 4.387 4.413 4.493 4.638 4.686 4.771 4.787 4.819 + 4.829 4.877 4.923 4.955 5.005 5.033 5.065 5.142 + 5.220 5.283 5.297 5.310 5.348 5.379 5.392 5.456 + 5.489 5.534 5.661 5.725 5.801 5.816 5.868 5.896 + 5.958 6.098 6.131 6.737 11.923 12.969 13.428 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.517 -0.983 -0.823 -0.685 -0.564 -0.531 + -0.484 -0.431 -0.427 -0.399 -0.302 + -- Virtual -- + 0.067 0.104 0.109 0.129 0.151 0.169 0.171 0.226 + 0.246 0.296 0.309 0.350 0.371 0.376 0.443 0.460 + 0.483 0.499 0.508 0.512 0.526 0.540 0.549 0.580 + 0.588 0.618 0.640 0.677 0.747 0.787 0.848 0.864 + 0.893 0.952 0.970 1.012 1.019 1.040 1.091 1.124 + 1.132 1.153 1.180 1.198 1.204 1.217 1.253 1.282 + 1.324 1.327 1.374 1.409 1.416 1.424 1.466 1.525 + 1.556 1.580 1.605 1.661 1.675 1.724 1.819 1.870 + 2.239 2.297 2.314 2.324 2.440 2.448 2.478 2.543 + 2.578 2.632 2.665 2.774 2.805 2.821 2.836 2.856 + 2.891 2.920 2.960 2.978 3.000 3.028 3.054 3.081 + 3.095 3.115 3.147 3.163 3.206 3.262 3.292 3.306 + 3.314 3.324 3.395 3.417 3.431 3.435 3.479 3.491 + 3.510 3.526 3.544 3.604 3.619 3.673 3.727 3.765 + 3.769 3.781 3.811 3.823 3.863 3.894 3.900 3.949 + 3.965 3.981 3.993 4.021 4.036 4.068 4.088 4.116 + 4.157 4.185 4.216 4.243 4.280 4.312 4.330 4.357 + 4.387 4.413 4.493 4.638 4.686 4.771 4.787 4.819 + 4.829 4.877 4.923 4.955 5.005 5.033 5.065 5.142 + 5.220 5.283 5.297 5.310 5.348 5.379 5.392 5.456 + 5.489 5.534 5.661 5.725 5.801 5.816 5.868 5.896 + 5.958 6.098 6.131 6.737 11.923 12.969 13.428 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.307494 0.000000 + 2 C -0.118916 0.000000 + 3 N -0.424235 0.000000 + 4 H 0.094896 0.000000 + 5 H 0.115654 0.000000 + 6 H 0.099067 0.000000 + 7 H 0.105268 0.000000 + 8 H 0.089122 0.000000 + 9 H 0.171835 0.000000 + 10 H 0.174801 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4125 Y 0.6133 Z 1.0253 + Tot 1.2640 + Quadrupole Moments (Debye-Ang) + XX -19.2640 XY -0.4340 YY -20.9046 + XZ -0.9924 YZ -1.9294 ZZ -21.3759 + Octopole Moments (Debye-Ang^2) + XXX -13.9957 XXY 2.8186 XYY -2.5862 + YYY 4.7048 XXZ 1.7623 XYZ 2.1316 + YYZ 2.8420 XZZ -1.9293 YZZ 1.6473 + ZZZ 3.7980 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.6317 XXXY -1.9086 XXYY -39.4322 + XYYY -2.4947 YYYY -61.3376 XXXZ 5.4807 + XXYZ -3.5584 XYYZ -0.1966 YYYZ -6.5086 + XXZZ -38.2692 XYZZ -1.8158 YYZZ -16.6680 + XZZZ 2.3383 YZZZ -3.3267 ZZZZ -41.1578 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000706 0.0013800 -0.0006672 0.0000122 -0.0000436 -0.0000332 + 2 -0.0001146 -0.0009004 0.0000584 -0.0000713 -0.0000727 -0.0000311 + 3 0.0000100 -0.0021955 0.0028694 -0.0000165 0.0000231 0.0000357 + 7 8 9 10 + 1 -0.0009789 0.0000049 -0.0000754 0.0003306 + 2 0.0008399 -0.0000489 0.0000560 0.0002847 + 3 0.0014005 -0.0000159 0.0000048 -0.0021156 + Max gradient component = 2.869E-03 + RMS gradient = 9.047E-04 + Gradient time: CPU 5.96 s wall 6.31 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3221645876 -0.2254663334 -0.1945766094 + 2 C -0.0067015311 0.4375060214 0.1252314456 + 3 N -1.1160798289 -0.4781628445 -0.1395845414 + 4 H 2.1521842248 0.4624157793 -0.0374587105 + 5 H 1.3310477459 -0.5663211235 -1.2282863417 + 6 H 1.4796069404 -1.0939970195 0.4466028155 + 7 H -0.1461451485 1.3167482311 -0.5046646596 + 8 H 0.0088058402 0.8056912257 1.1584867625 + 9 H -1.2348051583 -1.1356199823 0.6195958001 + 10 H -1.9860808190 0.0256035784 -0.2449882204 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151958699 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -40.000 -40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016718 0.032008 0.061493 0.075978 0.083080 0.083872 + 0.101302 0.134111 0.156771 0.159879 0.160018 0.160899 + 0.166642 0.232311 0.325600 0.340266 0.347072 0.348022 + 0.349229 0.349959 0.358651 0.455500 0.463510 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002314 + + Maximum Tolerance Cnvgd? + Gradient 0.000064 0.000300 YES + Displacement 0.001726 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002629 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3220270674 -0.2254345893 -0.1946243894 + 2 C -0.0067096419 0.4375714777 0.1249679366 + 3 N -1.1160567317 -0.4782882726 -0.1395333690 + 4 H 2.1522241452 0.4621045954 -0.0369255948 + 5 H 1.3314404131 -0.5660398067 -1.2284204799 + 6 H 1.4789489137 -1.0942351975 0.4463371849 + 7 H -0.1462322591 1.3169335800 -0.5047831082 + 8 H 0.0087960020 0.8059946898 1.1582002533 + 9 H -1.2343449597 -1.1356267306 0.6197958304 + 10 H -1.9860960957 0.0254177867 -0.2446565234 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0366108226 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518966 + N ( 3) 2.451779 1.462673 + H ( 4) 1.089406 2.165134 3.402430 + H ( 5) 1.088501 2.151637 2.680227 1.774944 + H ( 6) 1.090995 2.157983 2.730694 1.763246 1.762261 + H ( 7) 2.151949 1.090564 2.072870 2.496503 2.500551 3.059343 + H ( 8) 2.149083 1.097062 2.144479 2.478078 3.054149 2.505788 + H ( 9) 2.833155 2.055942 1.011270 3.801694 3.213034 2.719148 + H ( 10) 3.317998 2.055350 1.010811 4.166478 3.510507 3.706431 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746598 + H ( 9) 2.909247 2.367525 + H ( 10) 2.262914 2.560645 1.631083 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17714 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.36E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0893764679 3.49E-02 + 2 -134.9349040434 1.34E-02 + 3 -135.0988604435 4.03E-03 + 4 -135.1203638420 2.96E-03 + 5 -135.1516738662 2.74E-04 + 6 -135.1519401399 6.61E-05 + 7 -135.1519580345 1.37E-05 + 8 -135.1519588507 2.02E-06 + 9 -135.1519588679 8.03E-07 + 10 -135.1519588707 2.18E-07 + 11 -135.1519588710 3.28E-08 + 12 -135.1519588708 5.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.02 s wall 25.73 s + SCF energy in the final basis set = -135.1519588708 + Total energy in the final basis set = -135.1519588708 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.517 -0.983 -0.823 -0.685 -0.564 -0.531 + -0.484 -0.431 -0.427 -0.399 -0.302 + -- Virtual -- + 0.067 0.104 0.109 0.129 0.151 0.169 0.171 0.226 + 0.246 0.296 0.309 0.350 0.371 0.376 0.443 0.460 + 0.483 0.499 0.508 0.512 0.526 0.540 0.548 0.580 + 0.588 0.618 0.640 0.677 0.747 0.788 0.848 0.864 + 0.893 0.952 0.970 1.012 1.019 1.040 1.091 1.124 + 1.132 1.153 1.180 1.198 1.204 1.217 1.253 1.282 + 1.324 1.327 1.374 1.409 1.416 1.424 1.466 1.525 + 1.556 1.579 1.604 1.661 1.675 1.724 1.819 1.870 + 2.239 2.297 2.314 2.324 2.440 2.448 2.478 2.543 + 2.578 2.632 2.665 2.774 2.805 2.821 2.836 2.856 + 2.891 2.920 2.960 2.978 3.000 3.028 3.054 3.081 + 3.095 3.115 3.147 3.164 3.207 3.262 3.292 3.306 + 3.314 3.324 3.395 3.417 3.431 3.435 3.479 3.491 + 3.510 3.527 3.544 3.604 3.619 3.673 3.727 3.765 + 3.769 3.781 3.811 3.823 3.863 3.894 3.900 3.949 + 3.965 3.981 3.993 4.021 4.036 4.068 4.088 4.116 + 4.157 4.185 4.216 4.243 4.280 4.312 4.330 4.357 + 4.387 4.413 4.493 4.637 4.686 4.771 4.787 4.819 + 4.829 4.877 4.923 4.955 5.005 5.033 5.065 5.142 + 5.220 5.284 5.297 5.310 5.348 5.379 5.392 5.456 + 5.489 5.534 5.661 5.725 5.801 5.816 5.868 5.897 + 5.958 6.098 6.131 6.737 11.923 12.969 13.428 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.517 -0.983 -0.823 -0.685 -0.564 -0.531 + -0.484 -0.431 -0.427 -0.399 -0.302 + -- Virtual -- + 0.067 0.104 0.109 0.129 0.151 0.169 0.171 0.226 + 0.246 0.296 0.309 0.350 0.371 0.376 0.443 0.460 + 0.483 0.499 0.508 0.512 0.526 0.540 0.548 0.580 + 0.588 0.618 0.640 0.677 0.747 0.788 0.848 0.864 + 0.893 0.952 0.970 1.012 1.019 1.040 1.091 1.124 + 1.132 1.153 1.180 1.198 1.204 1.217 1.253 1.282 + 1.324 1.327 1.374 1.409 1.416 1.424 1.466 1.525 + 1.556 1.579 1.604 1.661 1.675 1.724 1.819 1.870 + 2.239 2.297 2.314 2.324 2.440 2.448 2.478 2.543 + 2.578 2.632 2.665 2.774 2.805 2.821 2.836 2.856 + 2.891 2.920 2.960 2.978 3.000 3.028 3.054 3.081 + 3.095 3.115 3.147 3.164 3.207 3.262 3.292 3.306 + 3.314 3.324 3.395 3.417 3.431 3.435 3.479 3.491 + 3.510 3.527 3.544 3.604 3.619 3.673 3.727 3.765 + 3.769 3.781 3.811 3.823 3.863 3.894 3.900 3.949 + 3.965 3.981 3.993 4.021 4.036 4.068 4.088 4.116 + 4.157 4.185 4.216 4.243 4.280 4.312 4.330 4.357 + 4.387 4.413 4.493 4.637 4.686 4.771 4.787 4.819 + 4.829 4.877 4.923 4.955 5.005 5.033 5.065 5.142 + 5.220 5.284 5.297 5.310 5.348 5.379 5.392 5.456 + 5.489 5.534 5.661 5.725 5.801 5.816 5.868 5.897 + 5.958 6.098 6.131 6.737 11.923 12.969 13.428 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.307472 0.000000 + 2 C -0.118911 0.000000 + 3 N -0.424228 0.000000 + 4 H 0.094898 0.000000 + 5 H 0.115660 0.000000 + 6 H 0.099040 0.000000 + 7 H 0.105277 0.000000 + 8 H 0.089096 0.000000 + 9 H 0.171842 0.000000 + 10 H 0.174799 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4120 Y 0.6135 Z 1.0256 + Tot 1.2641 + Quadrupole Moments (Debye-Ang) + XX -19.2643 XY -0.4349 YY -20.9047 + XZ -0.9933 YZ -1.9294 ZZ -21.3763 + Octopole Moments (Debye-Ang^2) + XXX -13.9907 XXY 2.8201 XYY -2.5847 + YYY 4.7064 XXZ 1.7638 XYZ 2.1321 + YYZ 2.8440 XZZ -1.9281 YZZ 1.6471 + ZZZ 3.8004 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.6066 XXXY -1.9139 XXYY -39.4346 + XYYY -2.4995 YYYY -61.3460 XXXZ 5.4801 + XXYZ -3.5547 XYYZ -0.1959 YYYZ -6.5073 + XXZZ -38.2646 XYZZ -1.8162 YYZZ -16.6693 + XZZZ 2.3393 YZZZ -3.3254 ZZZZ -41.1547 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000041 0.0014402 -0.0007152 0.0000197 -0.0000269 -0.0000395 + 2 -0.0000747 -0.0009565 0.0000181 -0.0000795 -0.0000780 -0.0000334 + 3 0.0000220 -0.0022604 0.0028892 -0.0000170 0.0000216 0.0000365 + 7 8 9 10 + 1 -0.0009731 0.0000017 -0.0000591 0.0003564 + 2 0.0008737 -0.0000208 0.0000684 0.0002826 + 3 0.0014274 0.0000014 -0.0000041 -0.0021165 + Max gradient component = 2.889E-03 + RMS gradient = 9.206E-04 + Gradient time: CPU 5.93 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3220270674 -0.2254345893 -0.1946243894 + 2 C -0.0067096419 0.4375714777 0.1249679366 + 3 N -1.1160567317 -0.4782882726 -0.1395333690 + 4 H 2.1522241452 0.4621045954 -0.0369255948 + 5 H 1.3314404131 -0.5660398067 -1.2284204799 + 6 H 1.4789489137 -1.0942351975 0.4463371849 + 7 H -0.1462322591 1.3169335800 -0.5047831082 + 8 H 0.0087960020 0.8059946898 1.1582002533 + 9 H -1.2343449597 -1.1356267306 0.6197958304 + 10 H -1.9860960957 0.0254177867 -0.2446565234 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151958871 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -40.000 -40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011658 0.017023 0.067844 0.075992 0.083296 0.083808 + 0.095065 0.134072 0.159099 0.160009 0.160760 0.166473 + 0.166961 0.232727 0.331507 0.339274 0.347008 0.347433 + 0.349257 0.349782 0.380299 0.456274 0.474255 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.005105 + + Maximum Tolerance Cnvgd? + Gradient 0.000042 0.000300 YES + Displacement 0.003833 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518966 + N ( 3) 2.451779 1.462673 + H ( 4) 1.089406 2.165134 3.402430 + H ( 5) 1.088501 2.151637 2.680227 1.774944 + H ( 6) 1.090995 2.157983 2.730694 1.763246 1.762261 + H ( 7) 2.151949 1.090564 2.072870 2.496503 2.500551 3.059343 + H ( 8) 2.149083 1.097062 2.144479 2.478078 3.054149 2.505788 + H ( 9) 2.833155 2.055942 1.011270 3.801694 3.213034 2.719148 + H ( 10) 3.317998 2.055350 1.010811 4.166478 3.510507 3.706431 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746598 + H ( 9) 2.909247 2.367525 + H ( 10) 2.262914 2.560645 1.631083 + + Final energy is -135.151958870836 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3220270674 -0.2254345893 -0.1946243894 + 2 C -0.0067096419 0.4375714777 0.1249679366 + 3 N -1.1160567317 -0.4782882726 -0.1395333690 + 4 H 2.1522241452 0.4621045954 -0.0369255948 + 5 H 1.3314404131 -0.5660398067 -1.2284204799 + 6 H 1.4789489137 -1.0942351975 0.4463371849 + 7 H -0.1462322591 1.3169335800 -0.5047831082 + 8 H 0.0087960020 0.8059946898 1.1582002533 + 9 H -1.2343449597 -1.1356267306 0.6197958304 + 10 H -1.9860960957 0.0254177867 -0.2446565234 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090564 +H 1 1.097062 2 105.954568 +N 1 1.462673 2 107.664129 3 -121.209520 0 +H 4 1.010811 1 111.075354 2 40.000008 0 +H 4 1.011270 1 111.096566 2 159.656529 0 +C 1 1.518966 2 110.021385 3 118.171153 0 +H 7 1.088501 1 110.119146 2 62.103096 0 +H 7 1.089406 1 111.143021 2 -59.003031 0 +H 7 1.090995 1 110.475020 2 -178.792425 0 +$end + +PES scan, value: -40.0000 energy: -135.1519588708 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518966 + N ( 3) 2.451779 1.462673 + H ( 4) 1.089406 2.165134 3.402430 + H ( 5) 1.088501 2.151637 2.680227 1.774944 + H ( 6) 1.090995 2.157983 2.730694 1.763246 1.762261 + H ( 7) 2.151949 1.090564 2.072870 2.496503 2.500551 3.059343 + H ( 8) 2.149083 1.097062 2.144479 2.478078 3.054149 2.505788 + H ( 9) 2.833155 2.055942 1.011270 3.801694 3.213034 2.719148 + H ( 10) 3.317998 2.055350 1.010811 4.166478 3.510507 3.706431 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746598 + H ( 9) 2.909247 2.367525 + H ( 10) 2.262914 2.560645 1.631083 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0893764651 3.49E-02 + 2 -134.9349040407 1.34E-02 + 3 -135.0988604408 4.03E-03 + 4 -135.1203638393 2.96E-03 + 5 -135.1516738635 2.74E-04 + 6 -135.1519401371 6.61E-05 + 7 -135.1519580318 1.37E-05 + 8 -135.1519588479 2.02E-06 + 9 -135.1519588652 8.03E-07 + 10 -135.1519588680 2.18E-07 + 11 -135.1519588683 3.28E-08 + 12 -135.1519588681 5.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.75 s wall 24.04 s + SCF energy in the final basis set = -135.1519588681 + Total energy in the final basis set = -135.1519588681 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.517 -0.983 -0.823 -0.685 -0.564 -0.531 + -0.484 -0.431 -0.427 -0.399 -0.302 + -- Virtual -- + 0.067 0.104 0.109 0.129 0.151 0.169 0.171 0.226 + 0.246 0.296 0.309 0.350 0.371 0.376 0.443 0.460 + 0.483 0.499 0.508 0.512 0.526 0.540 0.548 0.580 + 0.588 0.618 0.640 0.677 0.747 0.788 0.848 0.864 + 0.893 0.952 0.970 1.012 1.019 1.040 1.091 1.124 + 1.132 1.153 1.180 1.198 1.204 1.217 1.253 1.282 + 1.324 1.327 1.374 1.409 1.416 1.424 1.466 1.525 + 1.556 1.579 1.604 1.661 1.675 1.724 1.819 1.870 + 2.239 2.297 2.314 2.324 2.440 2.448 2.478 2.543 + 2.578 2.632 2.665 2.774 2.805 2.821 2.836 2.856 + 2.891 2.920 2.960 2.978 3.000 3.028 3.054 3.081 + 3.095 3.115 3.147 3.164 3.207 3.262 3.292 3.306 + 3.314 3.324 3.395 3.417 3.431 3.435 3.479 3.491 + 3.510 3.527 3.544 3.604 3.619 3.673 3.727 3.765 + 3.769 3.781 3.811 3.823 3.863 3.894 3.900 3.949 + 3.965 3.981 3.993 4.021 4.036 4.068 4.088 4.116 + 4.157 4.185 4.216 4.243 4.280 4.312 4.330 4.357 + 4.387 4.413 4.493 4.637 4.686 4.771 4.787 4.819 + 4.829 4.877 4.923 4.955 5.005 5.033 5.065 5.142 + 5.220 5.284 5.297 5.310 5.348 5.379 5.392 5.456 + 5.489 5.534 5.661 5.725 5.801 5.816 5.868 5.897 + 5.958 6.098 6.131 6.737 11.923 12.969 13.428 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.517 -0.983 -0.823 -0.685 -0.564 -0.531 + -0.484 -0.431 -0.427 -0.399 -0.302 + -- Virtual -- + 0.067 0.104 0.109 0.129 0.151 0.169 0.171 0.226 + 0.246 0.296 0.309 0.350 0.371 0.376 0.443 0.460 + 0.483 0.499 0.508 0.512 0.526 0.540 0.548 0.580 + 0.588 0.618 0.640 0.677 0.747 0.788 0.848 0.864 + 0.893 0.952 0.970 1.012 1.019 1.040 1.091 1.124 + 1.132 1.153 1.180 1.198 1.204 1.217 1.253 1.282 + 1.324 1.327 1.374 1.409 1.416 1.424 1.466 1.525 + 1.556 1.579 1.604 1.661 1.675 1.724 1.819 1.870 + 2.239 2.297 2.314 2.324 2.440 2.448 2.478 2.543 + 2.578 2.632 2.665 2.774 2.805 2.821 2.836 2.856 + 2.891 2.920 2.960 2.978 3.000 3.028 3.054 3.081 + 3.095 3.115 3.147 3.164 3.207 3.262 3.292 3.306 + 3.314 3.324 3.395 3.417 3.431 3.435 3.479 3.491 + 3.510 3.527 3.544 3.604 3.619 3.673 3.727 3.765 + 3.769 3.781 3.811 3.823 3.863 3.894 3.900 3.949 + 3.965 3.981 3.993 4.021 4.036 4.068 4.088 4.116 + 4.157 4.185 4.216 4.243 4.280 4.312 4.330 4.357 + 4.387 4.413 4.493 4.637 4.686 4.771 4.787 4.819 + 4.829 4.877 4.923 4.955 5.005 5.033 5.065 5.142 + 5.220 5.284 5.297 5.310 5.348 5.379 5.392 5.456 + 5.489 5.534 5.661 5.725 5.801 5.816 5.868 5.897 + 5.958 6.098 6.131 6.737 11.923 12.969 13.428 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.307472 0.000000 + 2 C -0.118911 0.000000 + 3 N -0.424228 0.000000 + 4 H 0.094898 0.000000 + 5 H 0.115660 0.000000 + 6 H 0.099040 0.000000 + 7 H 0.105277 0.000000 + 8 H 0.089096 0.000000 + 9 H 0.171842 0.000000 + 10 H 0.174799 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4120 Y 0.6135 Z 1.0256 + Tot 1.2641 + Quadrupole Moments (Debye-Ang) + XX -19.2643 XY -0.4349 YY -20.9047 + XZ -0.9933 YZ -1.9294 ZZ -21.3763 + Octopole Moments (Debye-Ang^2) + XXX -13.9907 XXY 2.8201 XYY -2.5847 + YYY 4.7064 XXZ 1.7638 XYZ 2.1321 + YYZ 2.8440 XZZ -1.9281 YZZ 1.6471 + ZZZ 3.8004 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.6066 XXXY -1.9139 XXYY -39.4346 + XYYY -2.4995 YYYY -61.3460 XXXZ 5.4801 + XXYZ -3.5547 XYYZ -0.1959 YYYZ -6.5073 + XXZZ -38.2646 XYZZ -1.8162 YYZZ -16.6693 + XZZZ 2.3393 YZZZ -3.3254 ZZZZ -41.1547 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000041 0.0014402 -0.0007152 0.0000197 -0.0000269 -0.0000395 + 2 -0.0000747 -0.0009565 0.0000181 -0.0000795 -0.0000780 -0.0000334 + 3 0.0000220 -0.0022604 0.0028892 -0.0000170 0.0000216 0.0000365 + 7 8 9 10 + 1 -0.0009731 0.0000017 -0.0000591 0.0003564 + 2 0.0008737 -0.0000208 0.0000684 0.0002826 + 3 0.0014274 0.0000014 -0.0000041 -0.0021165 + Max gradient component = 2.889E-03 + RMS gradient = 9.206E-04 + Gradient time: CPU 6.05 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3220270674 -0.2254345893 -0.1946243894 + 2 C -0.0067096419 0.4375714777 0.1249679366 + 3 N -1.1160567317 -0.4782882726 -0.1395333690 + 4 H 2.1522241452 0.4621045954 -0.0369255948 + 5 H 1.3314404131 -0.5660398067 -1.2284204799 + 6 H 1.4789489137 -1.0942351975 0.4463371849 + 7 H -0.1462322591 1.3169335800 -0.5047831082 + 8 H 0.0087960020 0.8059946898 1.1582002533 + 9 H -1.2343449597 -1.1356267306 0.6197958304 + 10 H -1.9860960957 0.0254177867 -0.2446565234 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151958868 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -40.000 -30.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056369 0.072522 0.079346 0.083024 + 0.083969 0.100306 0.134020 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218573 0.304664 0.340091 0.346979 + 0.347475 0.348813 0.349864 0.366318 0.457606 0.458370 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01634450 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01372768 + Step Taken. Stepsize is 0.171934 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171930 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.191594 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3362712540 -0.2311358897 -0.1995403584 + 2 C 0.0065853692 0.4301904753 0.1195960088 + 3 N -1.1229030700 -0.4693041002 -0.1137770312 + 4 H 2.1652849882 0.4585261039 -0.0449075703 + 5 H 1.3451838960 -0.5749200792 -1.2322911688 + 6 H 1.4956799477 -1.0976650147 0.4438921766 + 7 H -0.1997024854 1.3268246188 -0.4659193826 + 8 H 0.0149996699 0.8073298551 1.1497706441 + 9 H -1.2542139277 -1.1303288106 0.6401864936 + 10 H -1.9831887888 0.0288803740 -0.2966520713 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8693121831 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518968 + N ( 3) 2.472169 1.462634 + H ( 4) 1.089408 2.165144 3.417279 + H ( 5) 1.088504 2.151672 2.711767 1.774953 + H ( 6) 1.091004 2.157988 2.750056 1.763243 1.762243 + H ( 7) 2.203954 1.090567 2.049971 2.554282 2.567223 3.095194 + H ( 8) 2.155182 1.097071 2.126304 2.484481 3.058467 2.513898 + H ( 9) 2.867804 2.072643 1.011265 3.832334 3.251387 2.757084 + H ( 10) 3.331044 2.072080 1.010803 4.178254 3.509709 3.730957 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.710680 + H ( 9) 2.893625 2.371729 + H ( 10) 2.212269 2.586673 1.659167 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17713 function pairs ( 22184 Cartesian) + Smallest overlap matrix eigenvalue = 8.55E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0839846059 3.48E-02 + 2 -134.9338616972 1.34E-02 + 3 -135.0973751966 4.03E-03 + 4 -135.1187460797 2.95E-03 + 5 -135.1499926557 2.71E-04 + 6 -135.1502532265 6.54E-05 + 7 -135.1502708647 1.36E-05 + 8 -135.1502716627 2.13E-06 + 9 -135.1502716812 8.69E-07 + 10 -135.1502716845 2.10E-07 + 11 -135.1502716847 3.24E-08 + 12 -135.1502716846 4.83E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.85 s wall 24.79 s + SCF energy in the final basis set = -135.1502716846 + Total energy in the final basis set = -135.1502716846 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.518 -0.979 -0.822 -0.686 -0.566 -0.528 + -0.482 -0.435 -0.428 -0.398 -0.296 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.152 0.168 0.173 0.228 + 0.247 0.296 0.306 0.352 0.371 0.375 0.446 0.459 + 0.481 0.499 0.508 0.511 0.529 0.542 0.553 0.579 + 0.587 0.617 0.638 0.677 0.742 0.795 0.842 0.864 + 0.896 0.955 0.970 1.016 1.024 1.041 1.088 1.119 + 1.128 1.146 1.177 1.192 1.205 1.223 1.256 1.278 + 1.325 1.332 1.371 1.413 1.417 1.424 1.460 1.524 + 1.557 1.584 1.601 1.658 1.687 1.725 1.820 1.864 + 2.243 2.291 2.310 2.311 2.427 2.445 2.488 2.546 + 2.576 2.638 2.667 2.765 2.807 2.816 2.829 2.854 + 2.887 2.929 2.959 2.967 3.011 3.033 3.057 3.084 + 3.090 3.121 3.146 3.170 3.209 3.261 3.281 3.299 + 3.303 3.321 3.408 3.415 3.425 3.439 3.488 3.493 + 3.524 3.528 3.558 3.595 3.602 3.664 3.731 3.760 + 3.766 3.774 3.804 3.824 3.862 3.879 3.901 3.956 + 3.970 3.986 4.004 4.039 4.051 4.063 4.084 4.115 + 4.153 4.203 4.217 4.228 4.276 4.306 4.314 4.350 + 4.357 4.430 4.477 4.649 4.674 4.763 4.791 4.806 + 4.836 4.890 4.915 4.966 5.009 5.028 5.069 5.141 + 5.229 5.278 5.287 5.313 5.334 5.349 5.396 5.444 + 5.472 5.521 5.671 5.732 5.797 5.811 5.870 5.900 + 5.982 6.111 6.151 6.713 11.846 12.971 13.410 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.518 -0.979 -0.822 -0.686 -0.566 -0.528 + -0.482 -0.435 -0.428 -0.398 -0.296 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.152 0.168 0.173 0.228 + 0.247 0.296 0.306 0.352 0.371 0.375 0.446 0.459 + 0.481 0.499 0.508 0.511 0.529 0.542 0.553 0.579 + 0.587 0.617 0.638 0.677 0.742 0.795 0.842 0.864 + 0.896 0.955 0.970 1.016 1.024 1.041 1.088 1.119 + 1.128 1.146 1.177 1.192 1.205 1.223 1.256 1.278 + 1.325 1.332 1.371 1.413 1.417 1.424 1.460 1.524 + 1.557 1.584 1.601 1.658 1.687 1.725 1.820 1.864 + 2.243 2.291 2.310 2.311 2.427 2.445 2.488 2.546 + 2.576 2.638 2.667 2.765 2.807 2.816 2.829 2.854 + 2.887 2.929 2.959 2.967 3.011 3.033 3.057 3.084 + 3.090 3.121 3.146 3.170 3.209 3.261 3.281 3.299 + 3.303 3.321 3.408 3.415 3.425 3.439 3.488 3.493 + 3.524 3.528 3.558 3.595 3.602 3.664 3.731 3.760 + 3.766 3.774 3.804 3.824 3.862 3.879 3.901 3.956 + 3.970 3.986 4.004 4.039 4.051 4.063 4.084 4.115 + 4.153 4.203 4.217 4.228 4.276 4.306 4.314 4.350 + 4.357 4.430 4.477 4.649 4.674 4.763 4.791 4.806 + 4.836 4.890 4.915 4.966 5.009 5.028 5.069 5.141 + 5.229 5.278 5.287 5.313 5.334 5.349 5.396 5.444 + 5.472 5.521 5.671 5.732 5.797 5.811 5.870 5.900 + 5.982 6.111 6.151 6.713 11.846 12.971 13.410 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.301449 0.000000 + 2 C -0.119115 0.000000 + 3 N -0.436648 0.000000 + 4 H 0.094974 0.000000 + 5 H 0.113884 0.000000 + 6 H 0.100143 0.000000 + 7 H 0.104239 0.000000 + 8 H 0.088823 0.000000 + 9 H 0.176385 0.000000 + 10 H 0.178763 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4173 Y 0.5949 Z 0.9229 + Tot 1.1746 + Quadrupole Moments (Debye-Ang) + XX -19.1522 XY -0.4986 YY -20.8536 + XZ -0.7570 YZ -1.9194 ZZ -21.3422 + Octopole Moments (Debye-Ang^2) + XXX -14.1641 XXY 2.7463 XYY -2.7822 + YYY 4.8249 XXZ 1.2809 XYZ 2.1704 + YYZ 2.8546 XZZ -2.2368 YZZ 1.4756 + ZZZ 3.4404 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.6933 XXXY -1.3686 XXYY -39.6019 + XYYY -2.3105 YYYY -60.8719 XXXZ 6.8927 + XXYZ -3.6570 XYYZ -0.0092 YYYZ -6.3242 + XXZZ -38.3303 XYZZ -1.6272 YYZZ -16.5822 + XZZZ 2.9764 YZZZ -3.1567 ZZZZ -41.0063 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0022982 0.0119748 -0.0043542 0.0001869 -0.0003330 0.0007062 + 2 -0.0025192 -0.0044040 0.0047661 -0.0001241 0.0001068 -0.0004785 + 3 0.0029903 -0.0101209 0.0064065 -0.0000020 0.0001292 -0.0000992 + 7 8 9 10 + 1 -0.0078049 -0.0030854 0.0016624 -0.0012511 + 2 0.0017828 0.0019136 -0.0026516 0.0016080 + 3 0.0066024 -0.0019347 0.0006572 -0.0046288 + Max gradient component = 1.197E-02 + RMS gradient = 4.203E-03 + Gradient time: CPU 5.94 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3362712540 -0.2311358897 -0.1995403584 + 2 C 0.0065853692 0.4301904753 0.1195960088 + 3 N -1.1229030700 -0.4693041002 -0.1137770312 + 4 H 2.1652849882 0.4585261039 -0.0449075703 + 5 H 1.3451838960 -0.5749200792 -1.2322911688 + 6 H 1.4956799477 -1.0976650147 0.4438921766 + 7 H -0.1997024854 1.3268246188 -0.4659193826 + 8 H 0.0149996699 0.8073298551 1.1497706441 + 9 H -1.2542139277 -1.1303288106 0.6401864936 + 10 H -1.9831887888 0.0288803740 -0.2966520713 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150271685 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -30.149 -30.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.967878 0.044998 0.060264 0.072809 0.081508 0.083101 + 0.083970 0.121556 0.142886 0.160000 0.163438 0.225013 + 0.310419 0.340992 0.347046 0.347778 0.348824 0.349890 + 0.366436 0.457873 0.464472 1.037780 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002110 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00075076 + Step Taken. Stepsize is 0.074198 + + Maximum Tolerance Cnvgd? + Gradient 0.004430 0.000300 NO + Displacement 0.034744 0.001200 NO + Energy change 0.001687 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.084437 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3281714862 -0.2273909986 -0.2013429542 + 2 C 0.0039010771 0.4324915319 0.1264944453 + 3 N -1.1172425800 -0.4759932735 -0.1094761730 + 4 H 2.1585698624 0.4605119390 -0.0470464512 + 5 H 1.3342901036 -0.5690671673 -1.2349969088 + 6 H 1.4850817995 -1.0950832324 0.4405036741 + 7 H -0.1773442302 1.3296331674 -0.4675807492 + 8 H 0.0234007817 0.8071299570 1.1587131762 + 9 H -1.2592357606 -1.1266824313 0.6494537558 + 10 H -1.9755956866 0.0128480405 -0.3143640744 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9877530352 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.515458 + N ( 3) 2.459734 1.462187 + H ( 4) 1.089302 2.161828 3.407622 + H ( 5) 1.088678 2.150980 2.699161 1.775020 + H ( 6) 1.090632 2.150810 2.730905 1.763850 1.762593 + H ( 7) 2.182151 1.091164 2.066866 2.527591 2.545394 3.076935 + H ( 8) 2.149980 1.098276 2.134427 2.476479 3.056501 2.504147 + H ( 9) 2.868319 2.073650 1.009719 3.832192 3.253992 2.752442 + H ( 10) 3.314418 2.070957 1.008819 4.166916 3.484470 3.711284 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.719924 + H ( 9) 2.907188 2.375738 + H ( 10) 2.234078 2.607073 1.655490 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17714 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.47E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0902948812 3.49E-02 + 2 -134.9348138478 1.34E-02 + 3 -135.0978762518 4.03E-03 + 4 -135.1192482455 2.95E-03 + 5 -135.1505182043 2.69E-04 + 6 -135.1507731774 6.55E-05 + 7 -135.1507908024 1.36E-05 + 8 -135.1507916025 2.06E-06 + 9 -135.1507916203 8.33E-07 + 10 -135.1507916233 2.14E-07 + 11 -135.1507916236 3.27E-08 + 12 -135.1507916234 4.88E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 24.94 s + SCF energy in the final basis set = -135.1507916234 + Total energy in the final basis set = -135.1507916234 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.517 -0.980 -0.823 -0.685 -0.566 -0.529 + -0.483 -0.435 -0.427 -0.397 -0.297 + -- Virtual -- + 0.067 0.104 0.108 0.128 0.153 0.168 0.173 0.229 + 0.247 0.295 0.307 0.352 0.371 0.375 0.447 0.459 + 0.481 0.499 0.508 0.511 0.530 0.542 0.554 0.577 + 0.588 0.618 0.639 0.676 0.739 0.799 0.843 0.865 + 0.896 0.957 0.973 1.015 1.023 1.043 1.087 1.124 + 1.130 1.149 1.176 1.193 1.205 1.223 1.253 1.279 + 1.322 1.329 1.372 1.414 1.419 1.426 1.462 1.522 + 1.556 1.583 1.599 1.659 1.687 1.726 1.820 1.870 + 2.244 2.294 2.309 2.315 2.432 2.450 2.487 2.549 + 2.576 2.636 2.666 2.768 2.807 2.819 2.832 2.854 + 2.888 2.929 2.959 2.971 3.013 3.031 3.060 3.083 + 3.091 3.119 3.148 3.169 3.209 3.262 3.284 3.298 + 3.304 3.323 3.410 3.416 3.425 3.441 3.485 3.493 + 3.524 3.528 3.561 3.602 3.605 3.664 3.734 3.763 + 3.774 3.776 3.809 3.823 3.862 3.882 3.900 3.958 + 3.968 3.987 4.001 4.040 4.045 4.064 4.089 4.118 + 4.151 4.207 4.218 4.230 4.279 4.312 4.316 4.354 + 4.359 4.431 4.479 4.646 4.675 4.765 4.789 4.810 + 4.834 4.889 4.906 4.962 5.007 5.030 5.071 5.140 + 5.229 5.283 5.294 5.313 5.345 5.354 5.400 5.450 + 5.473 5.528 5.677 5.730 5.799 5.814 5.874 5.905 + 5.982 6.116 6.147 6.720 11.857 12.998 13.438 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.517 -0.980 -0.823 -0.685 -0.566 -0.529 + -0.483 -0.435 -0.427 -0.397 -0.297 + -- Virtual -- + 0.067 0.104 0.108 0.128 0.153 0.168 0.173 0.229 + 0.247 0.295 0.307 0.352 0.371 0.375 0.447 0.459 + 0.481 0.499 0.508 0.511 0.530 0.542 0.554 0.577 + 0.588 0.618 0.639 0.676 0.739 0.799 0.843 0.865 + 0.896 0.957 0.973 1.015 1.023 1.043 1.087 1.124 + 1.130 1.149 1.176 1.193 1.205 1.223 1.253 1.279 + 1.322 1.329 1.372 1.414 1.419 1.426 1.462 1.522 + 1.556 1.583 1.599 1.659 1.687 1.726 1.820 1.870 + 2.244 2.294 2.309 2.315 2.432 2.450 2.487 2.549 + 2.576 2.636 2.666 2.768 2.807 2.819 2.832 2.854 + 2.888 2.929 2.959 2.971 3.013 3.031 3.060 3.083 + 3.091 3.119 3.148 3.169 3.209 3.262 3.284 3.298 + 3.304 3.323 3.410 3.416 3.425 3.441 3.485 3.493 + 3.524 3.528 3.561 3.602 3.605 3.664 3.734 3.763 + 3.774 3.776 3.809 3.823 3.862 3.882 3.900 3.958 + 3.968 3.987 4.001 4.040 4.045 4.064 4.089 4.118 + 4.151 4.207 4.218 4.230 4.279 4.312 4.316 4.354 + 4.359 4.431 4.479 4.646 4.675 4.765 4.789 4.810 + 4.834 4.889 4.906 4.962 5.007 5.030 5.071 5.140 + 5.229 5.283 5.294 5.313 5.345 5.354 5.400 5.450 + 5.473 5.528 5.677 5.730 5.799 5.814 5.874 5.905 + 5.982 6.116 6.147 6.720 11.857 12.998 13.438 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.299987 0.000000 + 2 C -0.119457 0.000000 + 3 N -0.436138 0.000000 + 4 H 0.093721 0.000000 + 5 H 0.113515 0.000000 + 6 H 0.099155 0.000000 + 7 H 0.104409 0.000000 + 8 H 0.088834 0.000000 + 9 H 0.177045 0.000000 + 10 H 0.178904 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4502 Y 0.6025 Z 0.9009 + Tot 1.1736 + Quadrupole Moments (Debye-Ang) + XX -19.1861 XY -0.3994 YY -20.9008 + XZ -0.7074 YZ -1.9323 ZZ -21.2559 + Octopole Moments (Debye-Ang^2) + XXX -14.2702 XXY 2.6165 XYY -2.7334 + YYY 4.9041 XXZ 1.1221 XYZ 2.1672 + YYZ 2.8093 XZZ -2.3145 YZZ 1.4719 + ZZZ 3.3122 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.4946 XXXY -1.4201 XXYY -39.4270 + XYYY -2.5817 YYYY -61.1689 XXXZ 7.1527 + XXYZ -3.6330 XYYZ -0.0271 YYYZ -6.4029 + XXZZ -37.9487 XYZZ -1.6618 YYZZ -16.6103 + XZZZ 3.1178 YZZZ -3.1962 ZZZZ -41.1069 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001424 0.0093256 -0.0044510 -0.0001614 -0.0000733 -0.0000496 + 2 -0.0010895 -0.0041426 0.0022425 -0.0000634 -0.0000015 -0.0000174 + 3 0.0020084 -0.0086240 0.0069647 -0.0000562 -0.0000465 0.0000474 + 7 8 9 10 + 1 -0.0043731 -0.0016525 0.0012775 0.0003001 + 2 0.0024093 0.0018571 -0.0019121 0.0007175 + 3 0.0051083 -0.0007884 -0.0003948 -0.0042189 + Max gradient component = 9.326E-03 + RMS gradient = 3.361E-03 + Gradient time: CPU 6.01 s wall 6.25 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3281714862 -0.2273909986 -0.2013429542 + 2 C 0.0039010771 0.4324915319 0.1264944453 + 3 N -1.1172425800 -0.4759932735 -0.1094761730 + 4 H 2.1585698624 0.4605119390 -0.0470464512 + 5 H 1.3342901036 -0.5690671673 -1.2349969088 + 6 H 1.4850817995 -1.0950832324 0.4405036741 + 7 H -0.1773442302 1.3296331674 -0.4675807492 + 8 H 0.0234007817 0.8071299570 1.1587131762 + 9 H -1.2592357606 -1.1266824313 0.6494537558 + 10 H -1.9755956866 0.0128480405 -0.3143640744 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150791623 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -30.000 -30.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.957274 0.037099 0.045039 0.071742 0.076963 0.083102 + 0.083966 0.103128 0.133512 0.159766 0.160000 0.165313 + 0.231001 0.327447 0.343071 0.347148 0.348296 0.349498 + 0.350692 0.373132 0.457746 0.463244 1.052952 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000004 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00058623 + Step Taken. Stepsize is 0.119659 + + Maximum Tolerance Cnvgd? + Gradient 0.002382 0.000300 NO + Displacement 0.056277 0.001200 NO + Energy change -0.000520 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.117372 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3238995656 -0.2224461934 -0.2033870682 + 2 C -0.0027743901 0.4305061646 0.1378598807 + 3 N -1.1134534449 -0.4832687615 -0.1052011290 + 4 H 2.1545952314 0.4658687386 -0.0496422031 + 5 H 1.3246761774 -0.5573637178 -1.2391456431 + 6 H 1.4887026152 -1.0947524481 0.4303851452 + 7 H -0.1553849951 1.3218294611 -0.4729366236 + 8 H 0.0278482058 0.7971892349 1.1728230773 + 9 H -1.2771973216 -1.1060126049 0.6706721416 + 10 H -1.9669147904 -0.0031523407 -0.3410698373 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0592814975 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517518 + N ( 3) 2.453234 1.458654 + H ( 4) 1.089711 2.165791 3.403541 + H ( 5) 1.088562 2.152709 2.689944 1.775018 + H ( 6) 1.090755 2.153251 2.726166 1.763343 1.761540 + H ( 7) 2.155395 1.091247 2.076416 2.499571 2.511777 3.059229 + H ( 8) 2.147873 1.098428 2.139039 2.475328 3.055187 2.502949 + H ( 9) 2.882772 2.066140 1.008266 3.842768 3.273861 2.776341 + H ( 10) 3.300986 2.067675 1.007245 4.158336 3.456626 3.705135 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737051 + H ( 9) 2.908732 2.361668 + H ( 10) 2.248245 2.628973 1.647918 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000025 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17705 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.39E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0948374841 3.50E-02 + 2 -134.9353374708 1.34E-02 + 3 -135.0982460822 4.03E-03 + 4 -135.1196402413 2.95E-03 + 5 -135.1508647141 2.66E-04 + 6 -135.1511149974 6.52E-05 + 7 -135.1511324833 1.37E-05 + 8 -135.1511332892 1.99E-06 + 9 -135.1511333062 7.96E-07 + 10 -135.1511333089 2.17E-07 + 11 -135.1511333092 3.27E-08 + 12 -135.1511333090 4.78E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.94 s wall 25.32 s + SCF energy in the final basis set = -135.1511333090 + Total energy in the final basis set = -135.1511333090 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.516 -0.981 -0.822 -0.684 -0.568 -0.530 + -0.483 -0.435 -0.427 -0.396 -0.298 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.153 0.168 0.173 0.228 + 0.247 0.296 0.310 0.352 0.371 0.375 0.449 0.459 + 0.481 0.500 0.508 0.510 0.530 0.541 0.554 0.575 + 0.588 0.620 0.641 0.672 0.737 0.804 0.844 0.866 + 0.896 0.958 0.977 1.014 1.024 1.045 1.086 1.127 + 1.133 1.150 1.175 1.196 1.205 1.224 1.251 1.279 + 1.316 1.328 1.372 1.412 1.419 1.430 1.465 1.521 + 1.557 1.583 1.598 1.658 1.683 1.728 1.819 1.873 + 2.244 2.295 2.309 2.318 2.438 2.452 2.483 2.548 + 2.577 2.632 2.664 2.772 2.806 2.822 2.835 2.855 + 2.891 2.927 2.958 2.973 3.016 3.029 3.062 3.081 + 3.095 3.117 3.151 3.166 3.208 3.259 3.286 3.295 + 3.306 3.326 3.412 3.418 3.426 3.443 3.481 3.494 + 3.520 3.529 3.561 3.602 3.615 3.669 3.732 3.763 + 3.773 3.784 3.815 3.824 3.862 3.885 3.901 3.958 + 3.966 3.988 3.994 4.038 4.042 4.065 4.089 4.122 + 4.149 4.208 4.220 4.231 4.280 4.312 4.323 4.355 + 4.364 4.431 4.483 4.645 4.681 4.767 4.785 4.816 + 4.830 4.877 4.902 4.961 5.008 5.033 5.075 5.140 + 5.227 5.287 5.296 5.313 5.355 5.359 5.399 5.457 + 5.477 5.535 5.681 5.727 5.800 5.819 5.876 5.909 + 5.982 6.118 6.148 6.728 11.866 13.047 13.429 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.516 -0.981 -0.822 -0.684 -0.568 -0.530 + -0.483 -0.435 -0.427 -0.396 -0.298 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.153 0.168 0.173 0.228 + 0.247 0.296 0.310 0.352 0.371 0.375 0.449 0.459 + 0.481 0.500 0.508 0.510 0.530 0.541 0.554 0.575 + 0.588 0.620 0.641 0.672 0.737 0.804 0.844 0.866 + 0.896 0.958 0.977 1.014 1.024 1.045 1.086 1.127 + 1.133 1.150 1.175 1.196 1.205 1.224 1.251 1.279 + 1.316 1.328 1.372 1.412 1.419 1.430 1.465 1.521 + 1.557 1.583 1.598 1.658 1.683 1.728 1.819 1.873 + 2.244 2.295 2.309 2.318 2.438 2.452 2.483 2.548 + 2.577 2.632 2.664 2.772 2.806 2.822 2.835 2.855 + 2.891 2.927 2.958 2.973 3.016 3.029 3.062 3.081 + 3.095 3.117 3.151 3.166 3.208 3.259 3.286 3.295 + 3.306 3.326 3.412 3.418 3.426 3.443 3.481 3.494 + 3.520 3.529 3.561 3.602 3.615 3.669 3.732 3.763 + 3.773 3.784 3.815 3.824 3.862 3.885 3.901 3.958 + 3.966 3.988 3.994 4.038 4.042 4.065 4.089 4.122 + 4.149 4.208 4.220 4.231 4.280 4.312 4.323 4.355 + 4.364 4.431 4.483 4.645 4.681 4.767 4.785 4.816 + 4.830 4.877 4.902 4.961 5.008 5.033 5.075 5.140 + 5.227 5.287 5.296 5.313 5.355 5.359 5.399 5.457 + 5.477 5.535 5.681 5.727 5.800 5.819 5.876 5.909 + 5.982 6.118 6.148 6.728 11.866 13.047 13.429 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.298740 0.000000 + 2 C -0.121257 0.000000 + 3 N -0.432469 0.000000 + 4 H 0.092548 0.000000 + 5 H 0.113067 0.000000 + 6 H 0.098103 0.000000 + 7 H 0.104203 0.000000 + 8 H 0.089288 0.000000 + 9 H 0.176481 0.000000 + 10 H 0.178777 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5003 Y 0.6286 Z 0.8812 + Tot 1.1925 + Quadrupole Moments (Debye-Ang) + XX -19.1927 XY -0.3201 YY -21.0573 + XZ -0.6599 YZ -1.9488 ZZ -21.1004 + Octopole Moments (Debye-Ang^2) + XXX -14.3915 XXY 2.4889 XYY -2.5959 + YYY 5.1135 XXZ 0.9732 XYZ 2.1767 + YYZ 2.7230 XZZ -2.4870 YZZ 1.4856 + ZZZ 3.1701 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.1174 XXXY -1.4510 XXYY -39.3792 + XYYY -2.9785 YYYY -61.3881 XXXZ 7.5044 + XXYZ -3.6540 XYYZ -0.0029 YYYZ -6.4339 + XXZZ -37.6330 XYZZ -1.6388 YYZZ -16.5971 + XZZZ 3.3121 YZZZ -3.2497 ZZZZ -41.2582 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009540 0.0024381 -0.0031310 0.0001159 0.0001516 -0.0002395 + 2 0.0004321 -0.0039216 0.0018749 -0.0001701 -0.0001376 0.0001498 + 3 0.0001816 -0.0048349 0.0062382 -0.0000491 0.0000215 0.0001152 + 7 8 9 10 + 1 -0.0009138 -0.0000943 0.0011761 0.0014509 + 2 0.0017806 0.0008701 -0.0003965 -0.0004817 + 3 0.0024080 0.0003986 -0.0010699 -0.0034093 + Max gradient component = 6.238E-03 + RMS gradient = 2.046E-03 + Gradient time: CPU 5.97 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3238995656 -0.2224461934 -0.2033870682 + 2 C -0.0027743901 0.4305061646 0.1378598807 + 3 N -1.1134534449 -0.4832687615 -0.1052011290 + 4 H 2.1545952314 0.4658687386 -0.0496422031 + 5 H 1.3246761774 -0.5573637178 -1.2391456431 + 6 H 1.4887026152 -1.0947524481 0.4303851452 + 7 H -0.1553849951 1.3218294611 -0.4729366236 + 8 H 0.0278482058 0.7971892349 1.1728230773 + 9 H -1.2771973216 -1.1060126049 0.6706721416 + 10 H -1.9669147904 -0.0031523407 -0.3410698373 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151133309 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -30.000 -30.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.946304 0.025896 0.045039 0.072660 0.078334 0.083170 + 0.083976 0.111844 0.135425 0.159811 0.160000 0.162231 + 0.165636 0.231787 0.328304 0.344659 0.347152 0.348751 + 0.349733 0.353375 0.373738 0.458021 0.471525 1.071614 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000046 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00007928 + Step Taken. Stepsize is 0.049300 + + Maximum Tolerance Cnvgd? + Gradient 0.001109 0.000300 NO + Displacement 0.025536 0.001200 NO + Energy change -0.000342 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.046565 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3253512263 -0.2215974997 -0.2036807088 + 2 C -0.0038720970 0.4288303518 0.1411092144 + 3 N -1.1122326641 -0.4873935612 -0.1051344571 + 4 H 2.1539686307 0.4692525396 -0.0500640766 + 5 H 1.3231910037 -0.5529414646 -1.2405926460 + 6 H 1.4954632252 -1.0960316061 0.4260863632 + 7 H -0.1537628181 1.3167510346 -0.4747069647 + 8 H 0.0278187190 0.7920322193 1.1761485338 + 9 H -1.2893867121 -1.0962095389 0.6796499576 + 10 H -1.9625416605 -0.0042949420 -0.3484574754 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0321328662 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519464 + N ( 3) 2.454012 1.458960 + H ( 4) 1.089715 2.166670 3.403862 + H ( 5) 1.088568 2.152690 2.687908 1.775508 + H ( 6) 1.090954 2.157411 2.729966 1.763650 1.761375 + H ( 7) 2.151221 1.090917 2.076099 2.494835 2.502743 3.058250 + H ( 8) 2.148247 1.097372 2.139704 2.475540 3.054109 2.506264 + H ( 9) 2.895181 2.065991 1.008924 3.852253 3.287557 2.796370 + H ( 10) 3.298245 2.064863 1.007778 4.154388 3.448617 3.708046 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741731 + H ( 9) 2.905953 2.355207 + H ( 10) 2.243386 2.630607 1.643904 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000025 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17705 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.38E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0926406218 3.49E-02 + 2 -134.9351445466 1.34E-02 + 3 -135.0982692391 4.03E-03 + 4 -135.1196689312 2.95E-03 + 5 -135.1509193855 2.68E-04 + 6 -135.1511732207 6.53E-05 + 7 -135.1511907727 1.37E-05 + 8 -135.1511915836 1.98E-06 + 9 -135.1511916005 7.93E-07 + 10 -135.1511916033 2.18E-07 + 11 -135.1511916035 3.28E-08 + 12 -135.1511916034 4.79E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.21 s wall 25.67 s + SCF energy in the final basis set = -135.1511916034 + Total energy in the final basis set = -135.1511916034 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.515 -0.982 -0.822 -0.684 -0.567 -0.530 + -0.482 -0.434 -0.427 -0.396 -0.299 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.153 0.168 0.174 0.228 + 0.247 0.296 0.310 0.351 0.371 0.375 0.449 0.459 + 0.481 0.500 0.508 0.509 0.529 0.541 0.554 0.574 + 0.588 0.620 0.641 0.670 0.735 0.804 0.845 0.867 + 0.896 0.958 0.977 1.013 1.024 1.046 1.086 1.128 + 1.133 1.150 1.174 1.197 1.205 1.223 1.252 1.278 + 1.315 1.327 1.372 1.410 1.419 1.430 1.465 1.521 + 1.557 1.584 1.598 1.656 1.682 1.727 1.817 1.872 + 2.243 2.296 2.308 2.318 2.440 2.451 2.480 2.546 + 2.577 2.631 2.663 2.774 2.805 2.823 2.836 2.854 + 2.892 2.926 2.958 2.974 3.016 3.028 3.061 3.081 + 3.096 3.118 3.152 3.164 3.208 3.256 3.287 3.294 + 3.306 3.326 3.412 3.418 3.427 3.441 3.480 3.494 + 3.517 3.529 3.560 3.600 3.617 3.671 3.729 3.761 + 3.772 3.785 3.815 3.826 3.862 3.883 3.901 3.959 + 3.966 3.987 3.992 4.036 4.042 4.063 4.086 4.122 + 4.148 4.204 4.220 4.232 4.278 4.307 4.325 4.356 + 4.366 4.429 4.485 4.645 4.684 4.769 4.785 4.816 + 4.829 4.875 4.902 4.960 5.008 5.033 5.077 5.141 + 5.226 5.286 5.295 5.312 5.355 5.364 5.396 5.457 + 5.479 5.536 5.677 5.724 5.801 5.819 5.872 5.907 + 5.976 6.114 6.146 6.730 11.860 13.043 13.417 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.515 -0.982 -0.822 -0.684 -0.567 -0.530 + -0.482 -0.434 -0.427 -0.396 -0.299 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.153 0.168 0.174 0.228 + 0.247 0.296 0.310 0.351 0.371 0.375 0.449 0.459 + 0.481 0.500 0.508 0.509 0.529 0.541 0.554 0.574 + 0.588 0.620 0.641 0.670 0.735 0.804 0.845 0.867 + 0.896 0.958 0.977 1.013 1.024 1.046 1.086 1.128 + 1.133 1.150 1.174 1.197 1.205 1.223 1.252 1.278 + 1.315 1.327 1.372 1.410 1.419 1.430 1.465 1.521 + 1.557 1.584 1.598 1.656 1.682 1.727 1.817 1.872 + 2.243 2.296 2.308 2.318 2.440 2.451 2.480 2.546 + 2.577 2.631 2.663 2.774 2.805 2.823 2.836 2.854 + 2.892 2.926 2.958 2.974 3.016 3.028 3.061 3.081 + 3.096 3.118 3.152 3.164 3.208 3.256 3.287 3.294 + 3.306 3.326 3.412 3.418 3.427 3.441 3.480 3.494 + 3.517 3.529 3.560 3.600 3.617 3.671 3.729 3.761 + 3.772 3.785 3.815 3.826 3.862 3.883 3.901 3.959 + 3.966 3.987 3.992 4.036 4.042 4.063 4.086 4.122 + 4.148 4.204 4.220 4.232 4.278 4.307 4.325 4.356 + 4.366 4.429 4.485 4.645 4.684 4.769 4.785 4.816 + 4.829 4.875 4.902 4.960 5.008 5.033 5.077 5.141 + 5.226 5.286 5.295 5.312 5.355 5.364 5.396 5.457 + 5.479 5.536 5.677 5.724 5.801 5.819 5.872 5.907 + 5.976 6.114 6.146 6.730 11.860 13.043 13.417 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.298243 0.000000 + 2 C -0.122723 0.000000 + 3 N -0.430449 0.000000 + 4 H 0.092245 0.000000 + 5 H 0.112947 0.000000 + 6 H 0.098133 0.000000 + 7 H 0.104213 0.000000 + 8 H 0.090020 0.000000 + 9 H 0.175792 0.000000 + 10 H 0.178065 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5134 Y 0.6512 Z 0.8854 + Tot 1.2131 + Quadrupole Moments (Debye-Ang) + XX -19.1937 XY -0.3242 YY -21.1253 + XZ -0.6634 YZ -1.9545 ZZ -21.0478 + Octopole Moments (Debye-Ang^2) + XXX -14.4455 XXY 2.4827 XYY -2.5426 + YYY 5.2657 XXZ 0.9966 XYZ 2.1924 + YYZ 2.7075 XZZ -2.5642 YZZ 1.5136 + ZZZ 3.1617 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.5251 XXXY -1.4961 XXYY -39.4109 + XYYY -3.1611 YYYY -61.4941 XXXZ 7.5292 + XXYZ -3.6993 XYYZ 0.0096 YYYZ -6.4285 + XXZZ -37.5977 XYZZ -1.6283 YYZZ -16.5977 + XZZZ 3.3490 YZZZ -3.2664 ZZZZ -41.2820 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003943 0.0007114 -0.0019613 0.0000594 0.0000368 -0.0000348 + 2 0.0003237 -0.0025607 0.0017106 -0.0001367 -0.0001576 -0.0000247 + 3 -0.0001334 -0.0034491 0.0052546 0.0000127 0.0000123 0.0000857 + 7 8 9 10 + 1 -0.0005757 0.0002215 0.0006931 0.0012439 + 2 0.0012708 0.0003291 -0.0003619 -0.0003925 + 3 0.0017338 0.0002283 -0.0007009 -0.0030441 + Max gradient component = 5.255E-03 + RMS gradient = 1.537E-03 + Gradient time: CPU 6.04 s wall 6.30 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3253512263 -0.2215974997 -0.2036807088 + 2 C -0.0038720970 0.4288303518 0.1411092144 + 3 N -1.1122326641 -0.4873935612 -0.1051344571 + 4 H 2.1539686307 0.4692525396 -0.0500640766 + 5 H 1.3231910037 -0.5529414646 -1.2405926460 + 6 H 1.4954632252 -1.0960316061 0.4260863632 + 7 H -0.1537628181 1.3167510346 -0.4747069647 + 8 H 0.0278187190 0.7920322193 1.1761485338 + 9 H -1.2893867121 -1.0962095389 0.6796499576 + 10 H -1.9625416605 -0.0042949420 -0.3484574754 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151191603 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -30.000 -30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014446 0.045054 0.072884 0.080359 0.082989 0.083975 + 0.108211 0.134421 0.159592 0.159964 0.160000 0.163262 + 0.165392 0.231149 0.324729 0.339443 0.347299 0.347761 + 0.349076 0.350038 0.380967 0.458144 0.460638 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00006532 + Step Taken. Stepsize is 0.059312 + + Maximum Tolerance Cnvgd? + Gradient 0.001087 0.000300 NO + Displacement 0.030651 0.001200 NO + Energy change -0.000058 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.053435 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3283387150 -0.2209846808 -0.2042333197 + 2 C -0.0035229321 0.4260060436 0.1429945145 + 3 N -1.1109450143 -0.4935575427 -0.1068448022 + 4 H 2.1544660470 0.4726695632 -0.0498791220 + 5 H 1.3242722284 -0.5478387216 -1.2425462954 + 6 H 1.5021256646 -1.0975377017 0.4214659324 + 7 H -0.1557903572 1.3110350322 -0.4756783874 + 8 H 0.0258504265 0.7852252304 1.1782310715 + 9 H -1.3031113342 -1.0828227720 0.6903856966 + 10 H -1.9576865905 -0.0037969177 -0.3535375478 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9842730334 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520861 + N ( 3) 2.456397 1.460959 + H ( 4) 1.089710 2.167093 3.405840 + H ( 5) 1.088551 2.152008 2.687573 1.775701 + H ( 6) 1.090893 2.160025 2.733504 1.764445 1.761459 + H ( 7) 2.150211 1.090513 2.074828 2.494283 2.496815 3.058558 + H ( 8) 2.149452 1.096182 2.139862 2.477287 3.053379 2.509358 + H ( 9) 2.909921 2.065219 1.009821 3.862951 3.305386 2.818136 + H ( 10) 3.296578 2.061560 1.008808 4.150786 3.443482 3.710418 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744960 + H ( 9) 2.899415 2.343872 + H ( 10) 2.233950 2.627411 1.637847 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17705 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.36E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0890820723 3.49E-02 + 2 -134.9348119360 1.34E-02 + 3 -135.0982825558 4.03E-03 + 4 -135.1196698033 2.95E-03 + 5 -135.1509532724 2.71E-04 + 6 -135.1512134785 6.57E-05 + 7 -135.1512312037 1.38E-05 + 8 -135.1512320238 1.98E-06 + 9 -135.1512320407 8.03E-07 + 10 -135.1512320436 2.17E-07 + 11 -135.1512320438 3.28E-08 + 12 -135.1512320436 4.83E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.99 s wall 25.38 s + SCF energy in the final basis set = -135.1512320436 + Total energy in the final basis set = -135.1512320436 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.515 -0.982 -0.822 -0.684 -0.567 -0.530 + -0.482 -0.434 -0.427 -0.397 -0.300 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.153 0.168 0.174 0.227 + 0.246 0.296 0.310 0.351 0.371 0.374 0.448 0.459 + 0.482 0.500 0.507 0.509 0.529 0.540 0.553 0.573 + 0.589 0.619 0.641 0.668 0.734 0.804 0.846 0.868 + 0.896 0.958 0.977 1.013 1.024 1.046 1.086 1.127 + 1.132 1.150 1.174 1.197 1.205 1.223 1.253 1.277 + 1.313 1.327 1.372 1.407 1.419 1.430 1.465 1.521 + 1.557 1.585 1.599 1.654 1.680 1.726 1.815 1.870 + 2.243 2.296 2.308 2.316 2.442 2.449 2.477 2.543 + 2.577 2.630 2.662 2.775 2.803 2.822 2.836 2.853 + 2.893 2.925 2.958 2.975 3.015 3.027 3.058 3.082 + 3.097 3.119 3.152 3.163 3.208 3.252 3.288 3.292 + 3.307 3.326 3.411 3.418 3.428 3.439 3.479 3.496 + 3.512 3.528 3.558 3.597 3.617 3.673 3.725 3.758 + 3.771 3.786 3.814 3.828 3.862 3.881 3.900 3.960 + 3.967 3.987 3.992 4.033 4.042 4.060 4.081 4.121 + 4.147 4.198 4.220 4.233 4.275 4.302 4.325 4.358 + 4.373 4.426 4.486 4.645 4.687 4.773 4.786 4.815 + 4.830 4.873 4.902 4.959 5.008 5.031 5.081 5.142 + 5.226 5.285 5.294 5.310 5.356 5.368 5.394 5.456 + 5.481 5.536 5.670 5.720 5.800 5.820 5.867 5.903 + 5.966 6.108 6.142 6.733 11.845 13.024 13.409 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.515 -0.982 -0.822 -0.684 -0.567 -0.530 + -0.482 -0.434 -0.427 -0.397 -0.300 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.153 0.168 0.174 0.227 + 0.246 0.296 0.310 0.351 0.371 0.374 0.448 0.459 + 0.482 0.500 0.507 0.509 0.529 0.540 0.553 0.573 + 0.589 0.619 0.641 0.668 0.734 0.804 0.846 0.868 + 0.896 0.958 0.977 1.013 1.024 1.046 1.086 1.127 + 1.132 1.150 1.174 1.197 1.205 1.223 1.253 1.277 + 1.313 1.327 1.372 1.407 1.419 1.430 1.465 1.521 + 1.557 1.585 1.599 1.654 1.680 1.726 1.815 1.870 + 2.243 2.296 2.308 2.316 2.442 2.449 2.477 2.543 + 2.577 2.630 2.662 2.775 2.803 2.822 2.836 2.853 + 2.893 2.925 2.958 2.975 3.015 3.027 3.058 3.082 + 3.097 3.119 3.152 3.163 3.208 3.252 3.288 3.292 + 3.307 3.326 3.411 3.418 3.428 3.439 3.479 3.496 + 3.512 3.528 3.558 3.597 3.617 3.673 3.725 3.758 + 3.771 3.786 3.814 3.828 3.862 3.881 3.900 3.960 + 3.967 3.987 3.992 4.033 4.042 4.060 4.081 4.121 + 4.147 4.198 4.220 4.233 4.275 4.302 4.325 4.358 + 4.373 4.426 4.486 4.645 4.687 4.773 4.786 4.815 + 4.830 4.873 4.902 4.959 5.008 5.031 5.081 5.142 + 5.226 5.285 5.294 5.310 5.356 5.368 5.394 5.456 + 5.481 5.536 5.670 5.720 5.800 5.820 5.867 5.903 + 5.966 6.108 6.142 6.733 11.845 13.024 13.409 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.297458 0.000000 + 2 C -0.124828 0.000000 + 3 N -0.427694 0.000000 + 4 H 0.092081 0.000000 + 5 H 0.112905 0.000000 + 6 H 0.098342 0.000000 + 7 H 0.104176 0.000000 + 8 H 0.091010 0.000000 + 9 H 0.174583 0.000000 + 10 H 0.176884 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5197 Y 0.6870 Z 0.8999 + Tot 1.2458 + Quadrupole Moments (Debye-Ang) + XX -19.1908 XY -0.3558 YY -21.2149 + XZ -0.6900 YZ -1.9597 ZZ -20.9947 + Octopole Moments (Debye-Ang^2) + XXX -14.4969 XXY 2.5275 XYY -2.4713 + YYY 5.5085 XXZ 1.0750 XYZ 2.2133 + YYZ 2.7127 XZZ -2.6468 YZZ 1.5602 + ZZZ 3.2110 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.1199 XXXY -1.5993 XXYY -39.5033 + XYYY -3.4299 YYYY -61.6435 XXXZ 7.4594 + XXYZ -3.7561 XYYZ 0.0266 YYYZ -6.4112 + XXZZ -37.5882 XYZZ -1.6334 YYZZ -16.6089 + XZZZ 3.3515 YZZZ -3.2888 ZZZZ -41.2870 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003092 0.0003199 -0.0009894 0.0000065 -0.0001013 0.0000491 + 2 -0.0000244 -0.0011485 0.0011090 -0.0000605 -0.0001040 -0.0000873 + 3 -0.0002160 -0.0022145 0.0038891 0.0000241 -0.0000020 0.0000199 + 7 8 9 10 + 1 -0.0007685 0.0002549 0.0001529 0.0007666 + 2 0.0007199 -0.0001446 -0.0001199 -0.0001398 + 3 0.0013087 -0.0000405 -0.0002509 -0.0025179 + Max gradient component = 3.889E-03 + RMS gradient = 1.061E-03 + Gradient time: CPU 6.00 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3283387150 -0.2209846808 -0.2042333197 + 2 C -0.0035229321 0.4260060436 0.1429945145 + 3 N -1.1109450143 -0.4935575427 -0.1068448022 + 4 H 2.1544660470 0.4726695632 -0.0498791220 + 5 H 1.3242722284 -0.5478387216 -1.2425462954 + 6 H 1.5021256646 -1.0975377017 0.4214659324 + 7 H -0.1557903572 1.3110350322 -0.4756783874 + 8 H 0.0258504265 0.7852252304 1.1782310715 + 9 H -1.3031113342 -1.0828227720 0.6903856966 + 10 H -1.9576865905 -0.0037969177 -0.3535375478 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151232044 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -30.000 -30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012397 0.045071 0.070758 0.077407 0.083079 0.083980 + 0.100056 0.134382 0.159554 0.159988 0.160165 0.164858 + 0.165280 0.231625 0.327331 0.339453 0.347313 0.347727 + 0.349021 0.349950 0.381080 0.458090 0.461453 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001295 + Step Taken. Stepsize is 0.022219 + + Maximum Tolerance Cnvgd? + Gradient 0.000655 0.000300 NO + Displacement 0.011866 0.001200 NO + Energy change -0.000040 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.017548 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3292790885 -0.2208855519 -0.2045829469 + 2 C -0.0027403168 0.4250901242 0.1424084957 + 3 N -1.1102381389 -0.4964889739 -0.1083572360 + 4 H 2.1550555094 0.4729274282 -0.0492661567 + 5 H 1.3259665189 -0.5461912915 -1.2433697632 + 6 H 1.5025574526 -1.0981818425 0.4200393677 + 7 H -0.1576228903 1.3104069355 -0.4752243514 + 8 H 0.0241790775 0.7832242386 1.1779254127 + 9 H -1.3063137472 -1.0779209191 0.6942229400 + 10 H -1.9561257006 -0.0035826149 -0.3534380214 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9672180957 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520514 + N ( 3) 2.456921 1.462444 + H ( 4) 1.089682 2.166820 3.406670 + H ( 5) 1.088537 2.151565 2.688088 1.775352 + H ( 6) 1.090792 2.159481 2.732753 1.764762 1.761479 + H ( 7) 2.151507 1.090525 2.075317 2.496256 2.497607 3.059248 + H ( 8) 2.150082 1.096029 2.139881 2.478491 3.053632 2.509917 + H ( 9) 2.913539 2.064666 1.010269 3.865098 3.311480 2.822294 + H ( 10) 3.295946 2.060422 1.009231 4.149867 3.443622 3.709300 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744671 + H ( 9) 2.896758 2.338384 + H ( 10) 2.230698 2.624071 1.635253 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17705 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.35E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0876699610 3.49E-02 + 2 -134.9346490803 1.34E-02 + 3 -135.0982648068 4.03E-03 + 4 -135.1196505441 2.96E-03 + 5 -135.1509586142 2.72E-04 + 6 -135.1512215758 6.59E-05 + 7 -135.1512394225 1.38E-05 + 8 -135.1512402478 1.99E-06 + 9 -135.1512402648 8.09E-07 + 10 -135.1512402677 2.17E-07 + 11 -135.1512402680 3.28E-08 + 12 -135.1512402678 4.86E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.95 s wall 25.34 s + SCF energy in the final basis set = -135.1512402678 + Total energy in the final basis set = -135.1512402678 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.516 -0.982 -0.822 -0.684 -0.566 -0.530 + -0.482 -0.434 -0.426 -0.397 -0.301 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.153 0.168 0.174 0.227 + 0.246 0.296 0.310 0.351 0.371 0.374 0.448 0.459 + 0.483 0.500 0.507 0.509 0.528 0.539 0.553 0.573 + 0.589 0.619 0.640 0.667 0.733 0.804 0.846 0.868 + 0.896 0.958 0.977 1.014 1.024 1.046 1.086 1.127 + 1.132 1.150 1.174 1.196 1.205 1.224 1.253 1.276 + 1.314 1.327 1.372 1.405 1.419 1.430 1.465 1.521 + 1.557 1.586 1.599 1.653 1.680 1.725 1.815 1.869 + 2.242 2.296 2.307 2.316 2.442 2.449 2.476 2.542 + 2.577 2.631 2.662 2.776 2.803 2.822 2.836 2.852 + 2.893 2.925 2.958 2.976 3.014 3.026 3.057 3.083 + 3.097 3.119 3.153 3.163 3.208 3.251 3.289 3.292 + 3.307 3.326 3.410 3.418 3.428 3.438 3.479 3.497 + 3.510 3.528 3.557 3.595 3.617 3.674 3.724 3.757 + 3.771 3.787 3.813 3.828 3.861 3.880 3.900 3.961 + 3.967 3.987 3.993 4.032 4.042 4.059 4.080 4.121 + 4.146 4.196 4.221 4.233 4.274 4.300 4.324 4.359 + 4.376 4.424 4.486 4.644 4.687 4.774 4.786 4.815 + 4.830 4.873 4.902 4.959 5.007 5.030 5.083 5.142 + 5.226 5.285 5.294 5.310 5.356 5.368 5.394 5.456 + 5.482 5.537 5.668 5.718 5.800 5.820 5.866 5.901 + 5.960 6.106 6.140 6.734 11.835 13.009 13.411 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.516 -0.982 -0.822 -0.684 -0.566 -0.530 + -0.482 -0.434 -0.426 -0.397 -0.301 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.153 0.168 0.174 0.227 + 0.246 0.296 0.310 0.351 0.371 0.374 0.448 0.459 + 0.483 0.500 0.507 0.509 0.528 0.539 0.553 0.573 + 0.589 0.619 0.640 0.667 0.733 0.804 0.846 0.868 + 0.896 0.958 0.977 1.014 1.024 1.046 1.086 1.127 + 1.132 1.150 1.174 1.196 1.205 1.224 1.253 1.276 + 1.314 1.327 1.372 1.405 1.419 1.430 1.465 1.521 + 1.557 1.586 1.599 1.653 1.680 1.725 1.815 1.869 + 2.242 2.296 2.307 2.316 2.442 2.449 2.476 2.542 + 2.577 2.631 2.662 2.776 2.803 2.822 2.836 2.852 + 2.893 2.925 2.958 2.976 3.014 3.026 3.057 3.083 + 3.097 3.119 3.153 3.163 3.208 3.251 3.289 3.292 + 3.307 3.326 3.410 3.418 3.428 3.438 3.479 3.497 + 3.510 3.528 3.557 3.595 3.617 3.674 3.724 3.757 + 3.771 3.787 3.813 3.828 3.861 3.880 3.900 3.961 + 3.967 3.987 3.993 4.032 4.042 4.059 4.080 4.121 + 4.146 4.196 4.221 4.233 4.274 4.300 4.324 4.359 + 4.376 4.424 4.486 4.644 4.687 4.774 4.786 4.815 + 4.830 4.873 4.902 4.959 5.007 5.030 5.083 5.142 + 5.226 5.285 5.294 5.310 5.356 5.368 5.394 5.456 + 5.482 5.537 5.668 5.718 5.800 5.820 5.866 5.901 + 5.960 6.106 6.140 6.734 11.835 13.009 13.411 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.297081 0.000000 + 2 C -0.125706 0.000000 + 3 N -0.426615 0.000000 + 4 H 0.092081 0.000000 + 5 H 0.112965 0.000000 + 6 H 0.098452 0.000000 + 7 H 0.104183 0.000000 + 8 H 0.091338 0.000000 + 9 H 0.174061 0.000000 + 10 H 0.176323 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5175 Y 0.7029 Z 0.9093 + Tot 1.2604 + Quadrupole Moments (Debye-Ang) + XX -19.1895 XY -0.3772 YY -21.2472 + XZ -0.7099 YZ -1.9608 ZZ -20.9825 + Octopole Moments (Debye-Ang^2) + XXX -14.4990 XXY 2.5613 XYY -2.4422 + YYY 5.6186 XXZ 1.1217 XYZ 2.2209 + YYZ 2.7288 XZZ -2.6676 YZZ 1.5799 + ZZZ 3.2600 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.2607 XXXY -1.6655 XXYY -39.5526 + XYYY -3.5495 YYYY -61.7360 XXXZ 7.3901 + XXYZ -3.7703 XYYZ 0.0301 YYYZ -6.4057 + XXZZ -37.5803 XYZZ -1.6452 YYZZ -16.6236 + XZZZ 3.3307 YZZZ -3.2996 ZZZZ -41.2795 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002895 0.0009934 -0.0008805 -0.0000166 -0.0000955 0.0000153 + 2 -0.0001536 -0.0008624 0.0006553 -0.0000503 -0.0000654 -0.0000625 + 3 -0.0001172 -0.0021556 0.0032847 -0.0000125 -0.0000022 -0.0000035 + 7 8 9 10 + 1 -0.0009916 0.0001135 -0.0000353 0.0006077 + 2 0.0007232 -0.0001438 -0.0000109 -0.0000295 + 3 0.0013689 -0.0000671 -0.0000240 -0.0022715 + Max gradient component = 3.285E-03 + RMS gradient = 9.568E-04 + Gradient time: CPU 6.03 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3292790885 -0.2208855519 -0.2045829469 + 2 C -0.0027403168 0.4250901242 0.1424084957 + 3 N -1.1102381389 -0.4964889739 -0.1083572360 + 4 H 2.1550555094 0.4729274282 -0.0492661567 + 5 H 1.3259665189 -0.5461912915 -1.2433697632 + 6 H 1.5025574526 -1.0981818425 0.4200393677 + 7 H -0.1576228903 1.3104069355 -0.4752243514 + 8 H 0.0241790775 0.7832242386 1.1779254127 + 9 H -1.3063137472 -1.0779209191 0.6942229400 + 10 H -1.9561257006 -0.0035826149 -0.3534380214 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151240268 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -30.000 -30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012782 0.044748 0.054618 0.075392 0.083060 0.083988 + 0.101222 0.134637 0.159308 0.159976 0.160172 0.162026 + 0.165204 0.232025 0.327454 0.341293 0.347348 0.347852 + 0.348824 0.349847 0.359551 0.458356 0.462670 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000262 + Step Taken. Stepsize is 0.007400 + + Maximum Tolerance Cnvgd? + Gradient 0.000286 0.000300 YES + Displacement 0.004307 0.001200 NO + Energy change -0.000008 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006498 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3292586226 -0.2208206664 -0.2047506870 + 2 C -0.0023715429 0.4249624035 0.1415867740 + 3 N -1.1099842289 -0.4975335822 -0.1091099358 + 4 H 2.1554365140 0.4723604307 -0.0486816040 + 5 H 1.3270216794 -0.5457769722 -1.2436565168 + 6 H 1.5013638552 -1.0984011249 0.4197304453 + 7 H -0.1582425168 1.3111375638 -0.4747125383 + 8 H 0.0234730254 0.7830900283 1.1772826367 + 9 H -1.3059160460 -1.0767556244 0.6952360437 + 10 H -1.9560425090 -0.0038649234 -0.3525668771 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9652711318 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519942 + N ( 3) 2.456750 1.463097 + H ( 4) 1.089691 2.166699 3.406952 + H ( 5) 1.088543 2.151400 2.688591 1.775061 + H ( 6) 1.090754 2.158523 2.731273 1.764798 1.761433 + H ( 7) 2.152309 1.090609 2.076239 2.497631 2.499083 3.059444 + H ( 8) 2.150100 1.096170 2.139983 2.478873 3.053862 2.509593 + H ( 9) 2.913202 2.064198 1.010376 3.864471 3.312643 2.820850 + H ( 10) 3.295773 2.060318 1.009354 4.150108 3.444738 3.707845 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743830 + H ( 9) 2.896199 2.336380 + H ( 10) 2.230748 2.622636 1.634518 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17705 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.35E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0874219354 3.49E-02 + 2 -134.9345945589 1.34E-02 + 3 -135.0982479374 4.03E-03 + 4 -135.1196395575 2.96E-03 + 5 -135.1509594569 2.73E-04 + 6 -135.1512230347 6.60E-05 + 7 -135.1512409355 1.38E-05 + 8 -135.1512417631 2.00E-06 + 9 -135.1512417802 8.11E-07 + 10 -135.1512417830 2.17E-07 + 11 -135.1512417833 3.28E-08 + 12 -135.1512417831 4.87E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.81 s wall 26.06 s + SCF energy in the final basis set = -135.1512417831 + Total energy in the final basis set = -135.1512417831 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.516 -0.982 -0.822 -0.684 -0.566 -0.530 + -0.482 -0.434 -0.426 -0.396 -0.301 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.153 0.168 0.174 0.228 + 0.246 0.295 0.310 0.351 0.370 0.374 0.448 0.459 + 0.483 0.500 0.507 0.509 0.528 0.539 0.553 0.574 + 0.589 0.619 0.640 0.667 0.733 0.804 0.846 0.869 + 0.896 0.958 0.977 1.014 1.024 1.045 1.087 1.127 + 1.131 1.150 1.174 1.196 1.205 1.224 1.253 1.276 + 1.314 1.327 1.372 1.405 1.419 1.430 1.464 1.521 + 1.557 1.586 1.599 1.653 1.680 1.725 1.815 1.868 + 2.242 2.296 2.307 2.316 2.442 2.449 2.475 2.542 + 2.577 2.631 2.662 2.776 2.803 2.821 2.836 2.851 + 2.892 2.924 2.958 2.977 3.014 3.026 3.056 3.083 + 3.097 3.119 3.153 3.163 3.209 3.251 3.290 3.292 + 3.307 3.326 3.409 3.418 3.427 3.437 3.479 3.497 + 3.509 3.528 3.557 3.595 3.616 3.673 3.724 3.756 + 3.771 3.787 3.813 3.828 3.860 3.880 3.900 3.962 + 3.967 3.987 3.994 4.031 4.043 4.059 4.079 4.121 + 4.145 4.195 4.221 4.234 4.273 4.300 4.324 4.359 + 4.376 4.423 4.486 4.643 4.687 4.774 4.786 4.815 + 4.830 4.872 4.903 4.959 5.006 5.030 5.083 5.142 + 5.226 5.285 5.294 5.310 5.356 5.368 5.394 5.456 + 5.483 5.537 5.667 5.718 5.800 5.820 5.866 5.900 + 5.959 6.105 6.139 6.735 11.831 13.003 13.413 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.516 -0.982 -0.822 -0.684 -0.566 -0.530 + -0.482 -0.434 -0.426 -0.396 -0.301 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.153 0.168 0.174 0.228 + 0.246 0.295 0.310 0.351 0.370 0.374 0.448 0.459 + 0.483 0.500 0.507 0.509 0.528 0.539 0.553 0.574 + 0.589 0.619 0.640 0.667 0.733 0.804 0.846 0.869 + 0.896 0.958 0.977 1.014 1.024 1.045 1.087 1.127 + 1.131 1.150 1.174 1.196 1.205 1.224 1.253 1.276 + 1.314 1.327 1.372 1.405 1.419 1.430 1.464 1.521 + 1.557 1.586 1.599 1.653 1.680 1.725 1.815 1.868 + 2.242 2.296 2.307 2.316 2.442 2.449 2.475 2.542 + 2.577 2.631 2.662 2.776 2.803 2.821 2.836 2.851 + 2.892 2.924 2.958 2.977 3.014 3.026 3.056 3.083 + 3.097 3.119 3.153 3.163 3.209 3.251 3.290 3.292 + 3.307 3.326 3.409 3.418 3.427 3.437 3.479 3.497 + 3.509 3.528 3.557 3.595 3.616 3.673 3.724 3.756 + 3.771 3.787 3.813 3.828 3.860 3.880 3.900 3.962 + 3.967 3.987 3.994 4.031 4.043 4.059 4.079 4.121 + 4.145 4.195 4.221 4.234 4.273 4.300 4.324 4.359 + 4.376 4.423 4.486 4.643 4.687 4.774 4.786 4.815 + 4.830 4.872 4.903 4.959 5.006 5.030 5.083 5.142 + 5.226 5.285 5.294 5.310 5.356 5.368 5.394 5.456 + 5.483 5.537 5.667 5.718 5.800 5.820 5.866 5.900 + 5.959 6.105 6.139 6.735 11.831 13.003 13.413 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.296950 0.000000 + 2 C -0.125965 0.000000 + 3 N -0.426324 0.000000 + 4 H 0.092108 0.000000 + 5 H 0.113009 0.000000 + 6 H 0.098466 0.000000 + 7 H 0.104214 0.000000 + 8 H 0.091372 0.000000 + 9 H 0.173917 0.000000 + 10 H 0.176154 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5151 Y 0.7076 Z 0.9133 + Tot 1.2650 + Quadrupole Moments (Debye-Ang) + XX -19.1884 XY -0.3856 YY -21.2550 + XZ -0.7188 YZ -1.9610 ZZ -20.9829 + Octopole Moments (Debye-Ang^2) + XXX -14.4891 XXY 2.5759 XYY -2.4324 + YYY 5.6542 XXZ 1.1391 XYZ 2.2226 + YYZ 2.7400 XZZ -2.6674 YZZ 1.5846 + ZZZ 3.2867 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.2292 XXXY -1.6964 XXYY -39.5723 + XYYY -3.5910 YYYY -61.7782 XXXZ 7.3573 + XXYZ -3.7681 XYYZ 0.0287 YYYZ -6.4049 + XXZZ -37.5726 XYZZ -1.6528 YYZZ -16.6323 + XZZZ 3.3158 YZZZ -3.3036 ZZZZ -41.2737 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000791 0.0014833 -0.0009844 0.0000067 -0.0000595 -0.0000245 + 2 -0.0001113 -0.0009803 0.0004058 -0.0000644 -0.0000538 -0.0000375 + 3 -0.0000286 -0.0023607 0.0031282 -0.0000399 -0.0000035 -0.0000017 + 7 8 9 10 + 1 -0.0010561 0.0000382 -0.0000500 0.0005670 + 2 0.0008396 -0.0000449 0.0000533 -0.0000066 + 3 0.0014953 -0.0000235 0.0000349 -0.0022004 + Max gradient component = 3.128E-03 + RMS gradient = 9.818E-04 + Gradient time: CPU 6.07 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3292586226 -0.2208206664 -0.2047506870 + 2 C -0.0023715429 0.4249624035 0.1415867740 + 3 N -1.1099842289 -0.4975335822 -0.1091099358 + 4 H 2.1554365140 0.4723604307 -0.0486816040 + 5 H 1.3270216794 -0.5457769722 -1.2436565168 + 6 H 1.5013638552 -1.0984011249 0.4197304453 + 7 H -0.1582425168 1.3111375638 -0.4747125383 + 8 H 0.0234730254 0.7830900283 1.1772826367 + 9 H -1.3059160460 -1.0767556244 0.6952360437 + 10 H -1.9560425090 -0.0038649234 -0.3525668771 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151241783 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -30.000 -30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013411 0.040441 0.050965 0.075334 0.082977 0.083969 + 0.103648 0.134483 0.156064 0.159688 0.160014 0.161287 + 0.165216 0.230994 0.320930 0.339429 0.347192 0.347867 + 0.349006 0.350052 0.357141 0.458226 0.461262 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001878 + + Maximum Tolerance Cnvgd? + Gradient 0.000072 0.000300 YES + Displacement 0.000971 0.001200 YES + Energy change -0.000002 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519942 + N ( 3) 2.456750 1.463097 + H ( 4) 1.089691 2.166699 3.406952 + H ( 5) 1.088543 2.151400 2.688591 1.775061 + H ( 6) 1.090754 2.158523 2.731273 1.764798 1.761433 + H ( 7) 2.152309 1.090609 2.076239 2.497631 2.499083 3.059444 + H ( 8) 2.150100 1.096170 2.139983 2.478873 3.053862 2.509593 + H ( 9) 2.913202 2.064198 1.010376 3.864471 3.312643 2.820850 + H ( 10) 3.295773 2.060318 1.009354 4.150108 3.444738 3.707845 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743830 + H ( 9) 2.896199 2.336380 + H ( 10) 2.230748 2.622636 1.634518 + + Final energy is -135.151241783113 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3292586226 -0.2208206664 -0.2047506870 + 2 C -0.0023715429 0.4249624035 0.1415867740 + 3 N -1.1099842289 -0.4975335822 -0.1091099358 + 4 H 2.1554365140 0.4723604307 -0.0486816040 + 5 H 1.3270216794 -0.5457769722 -1.2436565168 + 6 H 1.5013638552 -1.0984011249 0.4197304453 + 7 H -0.1582425168 1.3111375638 -0.4747125383 + 8 H 0.0234730254 0.7830900283 1.1772826367 + 9 H -1.3059160460 -1.0767556244 0.6952360437 + 10 H -1.9560425090 -0.0038649234 -0.3525668771 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090609 +H 1 1.096170 2 105.772817 +N 1 1.463097 2 107.896435 3 -120.825166 0 +H 4 1.009354 1 111.562095 2 30.000004 0 +H 4 1.010376 1 111.829833 2 151.144518 0 +C 1 1.519942 2 109.979333 3 118.123346 0 +H 7 1.088543 1 110.029641 2 62.032785 0 +H 7 1.089691 1 111.182154 2 -59.021795 0 +H 7 1.090754 1 110.463957 2 -178.999725 0 +$end + +PES scan, value: -30.0000 energy: -135.1512417831 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519942 + N ( 3) 2.456750 1.463097 + H ( 4) 1.089691 2.166699 3.406952 + H ( 5) 1.088543 2.151400 2.688591 1.775061 + H ( 6) 1.090754 2.158523 2.731273 1.764798 1.761433 + H ( 7) 2.152309 1.090609 2.076239 2.497631 2.499083 3.059444 + H ( 8) 2.150100 1.096170 2.139983 2.478873 3.053862 2.509593 + H ( 9) 2.913202 2.064198 1.010376 3.864471 3.312643 2.820850 + H ( 10) 3.295773 2.060318 1.009354 4.150108 3.444738 3.707845 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743830 + H ( 9) 2.896199 2.336380 + H ( 10) 2.230748 2.622636 1.634518 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0874219330 3.49E-02 + 2 -134.9345945564 1.34E-02 + 3 -135.0982479349 4.03E-03 + 4 -135.1196395551 2.96E-03 + 5 -135.1509594544 2.73E-04 + 6 -135.1512230323 6.60E-05 + 7 -135.1512409331 1.38E-05 + 8 -135.1512417606 2.00E-06 + 9 -135.1512417777 8.11E-07 + 10 -135.1512417806 2.17E-07 + 11 -135.1512417809 3.28E-08 + 12 -135.1512417807 4.87E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.67 s wall 24.16 s + SCF energy in the final basis set = -135.1512417807 + Total energy in the final basis set = -135.1512417807 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.516 -0.982 -0.822 -0.684 -0.566 -0.530 + -0.482 -0.434 -0.426 -0.396 -0.301 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.153 0.168 0.174 0.228 + 0.246 0.295 0.310 0.351 0.370 0.374 0.448 0.459 + 0.483 0.500 0.507 0.509 0.528 0.539 0.553 0.574 + 0.589 0.619 0.640 0.667 0.733 0.804 0.846 0.869 + 0.896 0.958 0.977 1.014 1.024 1.045 1.087 1.127 + 1.131 1.150 1.174 1.196 1.205 1.224 1.253 1.276 + 1.314 1.327 1.372 1.405 1.419 1.430 1.464 1.521 + 1.557 1.586 1.599 1.653 1.680 1.725 1.815 1.868 + 2.242 2.296 2.307 2.316 2.442 2.449 2.475 2.542 + 2.577 2.631 2.662 2.776 2.803 2.821 2.836 2.851 + 2.892 2.924 2.958 2.977 3.014 3.026 3.056 3.083 + 3.097 3.119 3.153 3.163 3.209 3.251 3.290 3.292 + 3.307 3.326 3.409 3.418 3.427 3.437 3.479 3.497 + 3.509 3.528 3.557 3.595 3.616 3.673 3.724 3.756 + 3.771 3.787 3.813 3.828 3.860 3.880 3.900 3.962 + 3.967 3.987 3.994 4.031 4.043 4.059 4.079 4.121 + 4.145 4.195 4.221 4.234 4.273 4.300 4.324 4.359 + 4.376 4.423 4.486 4.643 4.687 4.774 4.786 4.815 + 4.830 4.872 4.903 4.959 5.006 5.030 5.083 5.142 + 5.226 5.285 5.294 5.310 5.356 5.368 5.394 5.456 + 5.483 5.537 5.667 5.718 5.800 5.820 5.866 5.900 + 5.959 6.105 6.139 6.735 11.831 13.003 13.413 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.516 -0.982 -0.822 -0.684 -0.566 -0.530 + -0.482 -0.434 -0.426 -0.396 -0.301 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.153 0.168 0.174 0.228 + 0.246 0.295 0.310 0.351 0.370 0.374 0.448 0.459 + 0.483 0.500 0.507 0.509 0.528 0.539 0.553 0.574 + 0.589 0.619 0.640 0.667 0.733 0.804 0.846 0.869 + 0.896 0.958 0.977 1.014 1.024 1.045 1.087 1.127 + 1.131 1.150 1.174 1.196 1.205 1.224 1.253 1.276 + 1.314 1.327 1.372 1.405 1.419 1.430 1.464 1.521 + 1.557 1.586 1.599 1.653 1.680 1.725 1.815 1.868 + 2.242 2.296 2.307 2.316 2.442 2.449 2.475 2.542 + 2.577 2.631 2.662 2.776 2.803 2.821 2.836 2.851 + 2.892 2.924 2.958 2.977 3.014 3.026 3.056 3.083 + 3.097 3.119 3.153 3.163 3.209 3.251 3.290 3.292 + 3.307 3.326 3.409 3.418 3.427 3.437 3.479 3.497 + 3.509 3.528 3.557 3.595 3.616 3.673 3.724 3.756 + 3.771 3.787 3.813 3.828 3.860 3.880 3.900 3.962 + 3.967 3.987 3.994 4.031 4.043 4.059 4.079 4.121 + 4.145 4.195 4.221 4.234 4.273 4.300 4.324 4.359 + 4.376 4.423 4.486 4.643 4.687 4.774 4.786 4.815 + 4.830 4.872 4.903 4.959 5.006 5.030 5.083 5.142 + 5.226 5.285 5.294 5.310 5.356 5.368 5.394 5.456 + 5.483 5.537 5.667 5.718 5.800 5.820 5.866 5.900 + 5.959 6.105 6.139 6.735 11.831 13.003 13.413 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.296950 0.000000 + 2 C -0.125965 0.000000 + 3 N -0.426324 0.000000 + 4 H 0.092108 0.000000 + 5 H 0.113009 0.000000 + 6 H 0.098466 0.000000 + 7 H 0.104214 0.000000 + 8 H 0.091372 0.000000 + 9 H 0.173917 0.000000 + 10 H 0.176154 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5151 Y 0.7076 Z 0.9133 + Tot 1.2650 + Quadrupole Moments (Debye-Ang) + XX -19.1884 XY -0.3856 YY -21.2550 + XZ -0.7188 YZ -1.9610 ZZ -20.9829 + Octopole Moments (Debye-Ang^2) + XXX -14.4891 XXY 2.5759 XYY -2.4324 + YYY 5.6542 XXZ 1.1391 XYZ 2.2226 + YYZ 2.7400 XZZ -2.6674 YZZ 1.5846 + ZZZ 3.2867 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.2292 XXXY -1.6964 XXYY -39.5723 + XYYY -3.5910 YYYY -61.7782 XXXZ 7.3573 + XXYZ -3.7681 XYYZ 0.0287 YYYZ -6.4049 + XXZZ -37.5726 XYZZ -1.6528 YYZZ -16.6323 + XZZZ 3.3158 YZZZ -3.3036 ZZZZ -41.2737 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000791 0.0014833 -0.0009844 0.0000067 -0.0000595 -0.0000245 + 2 -0.0001113 -0.0009803 0.0004058 -0.0000644 -0.0000538 -0.0000375 + 3 -0.0000286 -0.0023607 0.0031282 -0.0000399 -0.0000035 -0.0000017 + 7 8 9 10 + 1 -0.0010561 0.0000382 -0.0000500 0.0005670 + 2 0.0008396 -0.0000449 0.0000533 -0.0000066 + 3 0.0014953 -0.0000235 0.0000349 -0.0022004 + Max gradient component = 3.128E-03 + RMS gradient = 9.818E-04 + Gradient time: CPU 5.99 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3292586226 -0.2208206664 -0.2047506870 + 2 C -0.0023715429 0.4249624035 0.1415867740 + 3 N -1.1099842289 -0.4975335822 -0.1091099358 + 4 H 2.1554365140 0.4723604307 -0.0486816040 + 5 H 1.3270216794 -0.5457769722 -1.2436565168 + 6 H 1.5013638552 -1.0984011249 0.4197304453 + 7 H -0.1582425168 1.3111375638 -0.4747125383 + 8 H 0.0234730254 0.7830900283 1.1772826367 + 9 H -1.3059160460 -1.0767556244 0.6952360437 + 10 H -1.9560425090 -0.0038649234 -0.3525668771 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151241781 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -30.000 -20.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.055810 0.072186 0.079080 0.082997 + 0.084049 0.100610 0.134247 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218569 0.303721 0.341092 0.347256 + 0.347424 0.348483 0.349815 0.365793 0.459096 0.460809 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01638691 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01368870 + Step Taken. Stepsize is 0.171932 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171929 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.186800 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3421493240 -0.2265931297 -0.2098988891 + 2 C 0.0105142958 0.4193162896 0.1356447144 + 3 N -1.1179440521 -0.4855312711 -0.0845546242 + 4 H 2.1681736280 0.4672602037 -0.0559971519 + 5 H 1.3396206321 -0.5542015284 -1.2479811660 + 6 H 1.5149371010 -1.1025506234 0.4166801570 + 7 H -0.2092169922 1.3225768891 -0.4347226359 + 8 H 0.0291060352 0.7853889220 1.1687748627 + 9 H -1.3241821787 -1.0679461578 0.7148705294 + 10 H -1.9491609399 -0.0093220611 -0.4024580559 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8053187878 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519819 + N ( 3) 2.476857 1.463098 + H ( 4) 1.089695 2.166684 3.421578 + H ( 5) 1.088553 2.151437 2.719908 1.775024 + H ( 6) 1.090760 2.158321 2.750275 1.764780 1.761397 + H ( 7) 2.203908 1.090633 2.053694 2.554797 2.565655 3.094970 + H ( 8) 2.156138 1.096227 2.121744 2.485333 3.058212 2.517470 + H ( 9) 2.944893 2.080593 1.010357 3.891998 3.348517 2.854945 + H ( 10) 3.304090 2.076924 1.009336 4.159280 3.439170 3.723723 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.707798 + H ( 9) 2.877379 2.339288 + H ( 10) 2.191438 2.648373 1.661236 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17705 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.55E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0824079751 3.48E-02 + 2 -134.9335594723 1.34E-02 + 3 -135.0967360842 4.03E-03 + 4 -135.1180025263 2.95E-03 + 5 -135.1492512211 2.70E-04 + 6 -135.1495100916 6.54E-05 + 7 -135.1495277524 1.37E-05 + 8 -135.1495285638 2.12E-06 + 9 -135.1495285824 8.77E-07 + 10 -135.1495285857 2.10E-07 + 11 -135.1495285859 3.26E-08 + 12 -135.1495285857 4.76E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.85 s wall 25.19 s + SCF energy in the final basis set = -135.1495285857 + Total energy in the final basis set = -135.1495285857 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.517 -0.978 -0.821 -0.686 -0.567 -0.527 + -0.480 -0.439 -0.427 -0.395 -0.295 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.154 0.167 0.176 0.230 + 0.247 0.295 0.307 0.354 0.369 0.374 0.451 0.458 + 0.480 0.500 0.507 0.510 0.530 0.541 0.557 0.573 + 0.588 0.617 0.637 0.666 0.730 0.806 0.839 0.869 + 0.898 0.960 0.981 1.021 1.026 1.050 1.085 1.119 + 1.128 1.144 1.169 1.192 1.207 1.227 1.254 1.274 + 1.320 1.331 1.370 1.408 1.420 1.431 1.458 1.519 + 1.555 1.589 1.595 1.651 1.695 1.728 1.814 1.862 + 2.248 2.294 2.301 2.310 2.426 2.443 2.490 2.540 + 2.575 2.638 2.662 2.767 2.804 2.816 2.828 2.849 + 2.888 2.931 2.958 2.965 3.012 3.029 3.066 3.082 + 3.098 3.124 3.149 3.173 3.213 3.250 3.275 3.291 + 3.300 3.327 3.408 3.420 3.427 3.446 3.485 3.501 + 3.524 3.531 3.574 3.590 3.595 3.659 3.728 3.752 + 3.770 3.782 3.806 3.828 3.856 3.870 3.901 3.964 + 3.970 3.991 4.006 4.041 4.053 4.060 4.078 4.118 + 4.141 4.207 4.213 4.234 4.273 4.303 4.310 4.341 + 4.361 4.441 4.471 4.660 4.675 4.754 4.796 4.804 + 4.830 4.881 4.889 4.981 5.003 5.030 5.082 5.141 + 5.232 5.269 5.290 5.317 5.338 5.352 5.402 5.445 + 5.467 5.526 5.676 5.725 5.800 5.811 5.860 5.907 + 5.988 6.117 6.158 6.713 11.758 13.008 13.396 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.517 -0.978 -0.821 -0.686 -0.567 -0.527 + -0.480 -0.439 -0.427 -0.395 -0.295 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.154 0.167 0.176 0.230 + 0.247 0.295 0.307 0.354 0.369 0.374 0.451 0.458 + 0.480 0.500 0.507 0.510 0.530 0.541 0.557 0.573 + 0.588 0.617 0.637 0.666 0.730 0.806 0.839 0.869 + 0.898 0.960 0.981 1.021 1.026 1.050 1.085 1.119 + 1.128 1.144 1.169 1.192 1.207 1.227 1.254 1.274 + 1.320 1.331 1.370 1.408 1.420 1.431 1.458 1.519 + 1.555 1.589 1.595 1.651 1.695 1.728 1.814 1.862 + 2.248 2.294 2.301 2.310 2.426 2.443 2.490 2.540 + 2.575 2.638 2.662 2.767 2.804 2.816 2.828 2.849 + 2.888 2.931 2.958 2.965 3.012 3.029 3.066 3.082 + 3.098 3.124 3.149 3.173 3.213 3.250 3.275 3.291 + 3.300 3.327 3.408 3.420 3.427 3.446 3.485 3.501 + 3.524 3.531 3.574 3.590 3.595 3.659 3.728 3.752 + 3.770 3.782 3.806 3.828 3.856 3.870 3.901 3.964 + 3.970 3.991 4.006 4.041 4.053 4.060 4.078 4.118 + 4.141 4.207 4.213 4.234 4.273 4.303 4.310 4.341 + 4.361 4.441 4.471 4.660 4.675 4.754 4.796 4.804 + 4.830 4.881 4.889 4.981 5.003 5.030 5.082 5.141 + 5.232 5.269 5.290 5.317 5.338 5.352 5.402 5.445 + 5.467 5.526 5.676 5.725 5.800 5.811 5.860 5.907 + 5.988 6.117 6.158 6.713 11.758 13.008 13.396 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.291399 0.000000 + 2 C -0.126287 0.000000 + 3 N -0.439428 0.000000 + 4 H 0.092247 0.000000 + 5 H 0.111132 0.000000 + 6 H 0.099525 0.000000 + 7 H 0.103602 0.000000 + 8 H 0.091672 0.000000 + 9 H 0.178615 0.000000 + 10 H 0.180320 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5087 Y 0.6767 Z 0.8144 + Tot 1.1747 + Quadrupole Moments (Debye-Ang) + XX -19.1144 XY -0.4183 YY -21.2123 + XZ -0.5018 YZ -1.9203 ZZ -20.9183 + Octopole Moments (Debye-Ang^2) + XXX -14.5134 XXY 2.4248 XYY -2.6006 + YYY 5.7184 XXZ 0.7182 XYZ 2.2337 + YYZ 2.7410 XZZ -3.0033 YZZ 1.3906 + ZZZ 2.9613 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.4180 XXXY -0.9986 XXYY -39.7366 + XYYY -3.3962 YYYY -61.2841 XXXZ 8.6448 + XXYZ -3.8349 XYYZ 0.2322 YYYZ -6.1830 + XXZZ -37.5556 XYZZ -1.4295 YYZZ -16.5383 + XZZZ 3.9539 YZZZ -3.1572 ZZZZ -41.1749 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0023005 0.0118916 -0.0045721 0.0001724 -0.0003894 0.0007366 + 2 -0.0025520 -0.0043578 0.0052227 -0.0001093 0.0001221 -0.0004543 + 3 0.0028644 -0.0099489 0.0064055 0.0000039 0.0001232 -0.0001595 + 7 8 9 10 + 1 -0.0078079 -0.0029798 0.0013858 -0.0007377 + 2 0.0016806 0.0020314 -0.0024551 0.0008716 + 3 0.0065879 -0.0018258 0.0011315 -0.0051821 + Max gradient component = 1.189E-02 + RMS gradient = 4.205E-03 + Gradient time: CPU 5.98 s wall 6.57 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3421493240 -0.2265931297 -0.2098988891 + 2 C 0.0105142958 0.4193162896 0.1356447144 + 3 N -1.1179440521 -0.4855312711 -0.0845546242 + 4 H 2.1681736280 0.4672602037 -0.0559971519 + 5 H 1.3396206321 -0.5542015284 -1.2479811660 + 6 H 1.5149371010 -1.1025506234 0.4166801570 + 7 H -0.2092169922 1.3225768891 -0.4347226359 + 8 H 0.0291060352 0.7853889220 1.1687748627 + 9 H -1.3241821787 -1.0679461578 0.7148705294 + 10 H -1.9491609399 -0.0093220611 -0.4024580559 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149528586 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -20.149 -20.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.968067 0.045001 0.059100 0.072435 0.081194 0.083096 + 0.084049 0.121149 0.142936 0.159998 0.163848 0.223303 + 0.308953 0.341772 0.347294 0.347631 0.348491 0.349831 + 0.365945 0.459640 0.466440 1.037264 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002075 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00070832 + Step Taken. Stepsize is 0.072293 + + Maximum Tolerance Cnvgd? + Gradient 0.004599 0.000300 NO + Displacement 0.033999 0.001200 NO + Energy change 0.001713 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.082588 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3338554551 -0.2227852638 -0.2118063218 + 2 C 0.0077415433 0.4216258837 0.1419117420 + 3 N -1.1129797181 -0.4915909265 -0.0800789173 + 4 H 2.1612184005 0.4693361833 -0.0579569992 + 5 H 1.3296093591 -0.5489331578 -1.2505069124 + 6 H 1.5034345797 -1.0995024229 0.4139846956 + 7 H -0.1867104809 1.3262321108 -0.4364266524 + 8 H 0.0376419474 0.7845405328 1.1770955779 + 9 H -1.3295949647 -1.0642342920 0.7216630571 + 10 H -1.9402192681 -0.0262911149 -0.4175215291 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9232275490 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516232 + N ( 3) 2.465078 1.462621 + H ( 4) 1.089601 2.163258 3.412366 + H ( 5) 1.088710 2.151313 2.709138 1.774999 + H ( 6) 1.090415 2.150570 2.731168 1.765407 1.761781 + H ( 7) 2.182208 1.091146 2.071096 2.527900 2.545230 3.076358 + H ( 8) 2.150331 1.097363 2.129068 2.476749 3.056237 2.506093 + H ( 9) 2.945059 2.081432 1.008778 3.891712 3.350576 2.849906 + H ( 10) 3.286411 2.075608 1.007322 4.146893 3.414498 3.701613 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.716746 + H ( 9) 2.891658 2.344083 + H ( 10) 2.214604 2.666868 1.657688 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17706 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0888682640 3.49E-02 + 2 -134.9344725796 1.34E-02 + 3 -135.0972220510 4.03E-03 + 4 -135.1184858539 2.95E-03 + 5 -135.1497355531 2.68E-04 + 6 -135.1499884913 6.53E-05 + 7 -135.1500061179 1.37E-05 + 8 -135.1500069325 2.05E-06 + 9 -135.1500069505 8.44E-07 + 10 -135.1500069536 2.14E-07 + 11 -135.1500069538 3.30E-08 + 12 -135.1500069536 4.84E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.94 s wall 25.09 s + SCF energy in the final basis set = -135.1500069536 + Total energy in the final basis set = -135.1500069536 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.515 -0.979 -0.822 -0.685 -0.568 -0.528 + -0.480 -0.439 -0.426 -0.395 -0.296 + -- Virtual -- + 0.067 0.105 0.108 0.127 0.154 0.167 0.176 0.230 + 0.247 0.295 0.308 0.354 0.369 0.374 0.453 0.459 + 0.480 0.500 0.507 0.510 0.531 0.541 0.558 0.572 + 0.588 0.619 0.639 0.665 0.728 0.811 0.839 0.869 + 0.898 0.960 0.986 1.019 1.028 1.052 1.084 1.125 + 1.129 1.146 1.167 1.194 1.207 1.228 1.252 1.274 + 1.317 1.330 1.371 1.409 1.420 1.433 1.459 1.518 + 1.554 1.588 1.594 1.651 1.694 1.729 1.815 1.869 + 2.249 2.297 2.301 2.314 2.432 2.447 2.489 2.541 + 2.577 2.636 2.662 2.770 2.804 2.818 2.830 2.849 + 2.889 2.931 2.957 2.969 3.014 3.027 3.069 3.081 + 3.099 3.121 3.149 3.172 3.215 3.251 3.276 3.291 + 3.300 3.328 3.409 3.422 3.426 3.449 3.483 3.501 + 3.524 3.534 3.575 3.594 3.602 3.660 3.732 3.756 + 3.777 3.783 3.811 3.829 3.855 3.871 3.902 3.963 + 3.970 3.992 4.004 4.042 4.050 4.060 4.083 4.122 + 4.139 4.210 4.216 4.236 4.275 4.303 4.316 4.345 + 4.364 4.444 4.473 4.657 4.678 4.757 4.796 4.805 + 4.831 4.868 4.889 4.978 5.007 5.030 5.082 5.141 + 5.232 5.275 5.296 5.314 5.344 5.360 5.404 5.453 + 5.468 5.532 5.681 5.723 5.800 5.817 5.866 5.911 + 5.989 6.123 6.153 6.719 11.773 13.035 13.426 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.515 -0.979 -0.822 -0.685 -0.568 -0.528 + -0.480 -0.439 -0.426 -0.395 -0.296 + -- Virtual -- + 0.067 0.105 0.108 0.127 0.154 0.167 0.176 0.230 + 0.247 0.295 0.308 0.354 0.369 0.374 0.453 0.459 + 0.480 0.500 0.507 0.510 0.531 0.541 0.558 0.572 + 0.588 0.619 0.639 0.665 0.728 0.811 0.839 0.869 + 0.898 0.960 0.986 1.019 1.028 1.052 1.084 1.125 + 1.129 1.146 1.167 1.194 1.207 1.228 1.252 1.274 + 1.317 1.330 1.371 1.409 1.420 1.433 1.459 1.518 + 1.554 1.588 1.594 1.651 1.694 1.729 1.815 1.869 + 2.249 2.297 2.301 2.314 2.432 2.447 2.489 2.541 + 2.577 2.636 2.662 2.770 2.804 2.818 2.830 2.849 + 2.889 2.931 2.957 2.969 3.014 3.027 3.069 3.081 + 3.099 3.121 3.149 3.172 3.215 3.251 3.276 3.291 + 3.300 3.328 3.409 3.422 3.426 3.449 3.483 3.501 + 3.524 3.534 3.575 3.594 3.602 3.660 3.732 3.756 + 3.777 3.783 3.811 3.829 3.855 3.871 3.902 3.963 + 3.970 3.992 4.004 4.042 4.050 4.060 4.083 4.122 + 4.139 4.210 4.216 4.236 4.275 4.303 4.316 4.345 + 4.364 4.444 4.473 4.657 4.678 4.757 4.796 4.805 + 4.831 4.868 4.889 4.978 5.007 5.030 5.082 5.141 + 5.232 5.275 5.296 5.314 5.344 5.360 5.404 5.453 + 5.468 5.532 5.681 5.723 5.800 5.817 5.866 5.911 + 5.989 6.123 6.153 6.719 11.773 13.035 13.426 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.289926 0.000000 + 2 C -0.126974 0.000000 + 3 N -0.439010 0.000000 + 4 H 0.091048 0.000000 + 5 H 0.110684 0.000000 + 6 H 0.098566 0.000000 + 7 H 0.103980 0.000000 + 8 H 0.091796 0.000000 + 9 H 0.179153 0.000000 + 10 H 0.180684 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5375 Y 0.6813 Z 0.7922 + Tot 1.1750 + Quadrupole Moments (Debye-Ang) + XX -19.1554 XY -0.3156 YY -21.2564 + XZ -0.4608 YZ -1.9186 ZZ -20.8325 + Octopole Moments (Debye-Ang^2) + XXX -14.5798 XXY 2.2904 XYY -2.5544 + YYY 5.7891 XXZ 0.5973 XYZ 2.2152 + YYZ 2.6823 XZZ -3.0719 YZZ 1.3798 + ZZZ 2.8396 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.2651 XXXY -1.0383 XXYY -39.5572 + XYYY -3.6588 YYYY -61.5763 XXXZ 8.8219 + XXYZ -3.7840 XYYZ 0.2318 YYYZ -6.2355 + XXZZ -37.1731 XYZZ -1.4624 YYZZ -16.5713 + XZZZ 4.1042 YZZZ -3.1809 ZZZZ -41.2772 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001463 0.0092925 -0.0052331 -0.0001589 -0.0000940 -0.0000478 + 2 -0.0010437 -0.0041873 0.0031751 -0.0000572 0.0000149 -0.0000095 + 3 0.0018911 -0.0086733 0.0071046 -0.0000316 -0.0000345 0.0000431 + 7 8 9 10 + 1 -0.0043412 -0.0015727 0.0012769 0.0010245 + 2 0.0022416 0.0019622 -0.0019553 -0.0001407 + 3 0.0051781 -0.0007284 -0.0000900 -0.0046591 + Max gradient component = 9.293E-03 + RMS gradient = 3.452E-03 + Gradient time: CPU 5.99 s wall 6.27 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3338554551 -0.2227852638 -0.2118063218 + 2 C 0.0077415433 0.4216258837 0.1419117420 + 3 N -1.1129797181 -0.4915909265 -0.0800789173 + 4 H 2.1612184005 0.4693361833 -0.0579569992 + 5 H 1.3296093591 -0.5489331578 -1.2505069124 + 6 H 1.5034345797 -1.0995024229 0.4139846956 + 7 H -0.1867104809 1.3262321108 -0.4364266524 + 8 H 0.0376419474 0.7845405328 1.1770955779 + 9 H -1.3295949647 -1.0642342920 0.7216630571 + 10 H -1.9402192681 -0.0262911149 -0.4175215291 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150006954 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -20.000 -20.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.959456 0.037101 0.045001 0.071959 0.077130 0.083081 + 0.084047 0.103476 0.133728 0.159785 0.160000 0.164890 + 0.231487 0.326682 0.343875 0.347340 0.347880 0.349149 + 0.350232 0.371937 0.459071 0.468374 1.049804 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00050664 + Step Taken. Stepsize is 0.111457 + + Maximum Tolerance Cnvgd? + Gradient 0.002280 0.000300 NO + Displacement 0.054005 0.001200 NO + Energy change -0.000478 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.106525 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3299525185 -0.2181204569 -0.2141142491 + 2 C 0.0013125854 0.4188498195 0.1511288036 + 3 N -1.1103903907 -0.4987640322 -0.0756635438 + 4 H 2.1566477453 0.4754057355 -0.0601545960 + 5 H 1.3229999321 -0.5391849572 -1.2542550695 + 6 H 1.5065693380 -1.0979982934 0.4054638073 + 7 H -0.1665742657 1.3199433016 -0.4414223199 + 8 H 0.0421772854 0.7727257597 1.1891131377 + 9 H -1.3482017010 -1.0425375413 0.7382406803 + 10 H -1.9304961943 -0.0419218024 -0.4379789101 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9858549574 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518031 + N ( 3) 2.460326 1.459224 + H ( 4) 1.090003 2.166405 3.409221 + H ( 5) 1.088588 2.154018 2.704090 1.774891 + H ( 6) 1.090530 2.152048 2.727461 1.764937 1.760863 + H ( 7) 2.157986 1.091454 2.081409 2.501194 2.517119 3.059913 + H ( 8) 2.146902 1.097410 2.131844 2.473874 3.054777 2.501631 + H ( 9) 2.959587 2.074016 1.007315 3.901994 3.370270 2.874636 + H ( 10) 3.272871 2.071532 1.006256 4.137043 3.390990 3.693252 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.732533 + H ( 9) 2.892951 2.330584 + H ( 10) 2.228477 2.683751 1.650391 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000022 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17700 function pairs ( 22171 Cartesian) + Smallest overlap matrix eigenvalue = 8.46E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0931803964 3.49E-02 + 2 -134.9349230136 1.34E-02 + 3 -135.0975767638 4.02E-03 + 4 -135.1188567466 2.95E-03 + 5 -135.1500516446 2.65E-04 + 6 -135.1502999052 6.51E-05 + 7 -135.1503173954 1.38E-05 + 8 -135.1503182181 1.99E-06 + 9 -135.1503182354 8.14E-07 + 10 -135.1503182383 2.17E-07 + 11 -135.1503182385 3.32E-08 + 12 -135.1503182383 4.81E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 25.75 s + SCF energy in the final basis set = -135.1503182383 + Total energy in the final basis set = -135.1503182383 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.514 -0.980 -0.822 -0.684 -0.569 -0.529 + -0.480 -0.438 -0.426 -0.394 -0.297 + -- Virtual -- + 0.067 0.105 0.108 0.127 0.155 0.167 0.176 0.230 + 0.247 0.295 0.311 0.353 0.369 0.373 0.454 0.459 + 0.480 0.501 0.506 0.509 0.530 0.539 0.557 0.571 + 0.589 0.621 0.640 0.662 0.725 0.814 0.840 0.870 + 0.898 0.961 0.990 1.016 1.033 1.053 1.083 1.128 + 1.130 1.146 1.165 1.197 1.206 1.227 1.251 1.273 + 1.312 1.329 1.372 1.405 1.420 1.435 1.463 1.517 + 1.555 1.588 1.595 1.649 1.691 1.731 1.815 1.872 + 2.249 2.299 2.301 2.316 2.437 2.448 2.484 2.538 + 2.579 2.633 2.660 2.773 2.803 2.820 2.834 2.850 + 2.892 2.929 2.955 2.972 3.018 3.023 3.073 3.080 + 3.101 3.120 3.149 3.169 3.217 3.247 3.274 3.290 + 3.304 3.330 3.411 3.424 3.426 3.449 3.481 3.501 + 3.521 3.535 3.573 3.595 3.611 3.664 3.730 3.756 + 3.779 3.785 3.815 3.835 3.851 3.873 3.904 3.962 + 3.970 3.992 3.997 4.041 4.047 4.059 4.082 4.126 + 4.137 4.208 4.222 4.236 4.278 4.299 4.324 4.346 + 4.371 4.444 4.477 4.654 4.686 4.761 4.793 4.810 + 4.830 4.855 4.885 4.975 5.009 5.030 5.087 5.143 + 5.231 5.280 5.296 5.312 5.347 5.369 5.402 5.460 + 5.472 5.538 5.683 5.721 5.799 5.823 5.868 5.914 + 5.988 6.126 6.153 6.725 11.783 13.078 13.421 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.514 -0.980 -0.822 -0.684 -0.569 -0.529 + -0.480 -0.438 -0.426 -0.394 -0.297 + -- Virtual -- + 0.067 0.105 0.108 0.127 0.155 0.167 0.176 0.230 + 0.247 0.295 0.311 0.353 0.369 0.373 0.454 0.459 + 0.480 0.501 0.506 0.509 0.530 0.539 0.557 0.571 + 0.589 0.621 0.640 0.662 0.725 0.814 0.840 0.870 + 0.898 0.961 0.990 1.016 1.033 1.053 1.083 1.128 + 1.130 1.146 1.165 1.197 1.206 1.227 1.251 1.273 + 1.312 1.329 1.372 1.405 1.420 1.435 1.463 1.517 + 1.555 1.588 1.595 1.649 1.691 1.731 1.815 1.872 + 2.249 2.299 2.301 2.316 2.437 2.448 2.484 2.538 + 2.579 2.633 2.660 2.773 2.803 2.820 2.834 2.850 + 2.892 2.929 2.955 2.972 3.018 3.023 3.073 3.080 + 3.101 3.120 3.149 3.169 3.217 3.247 3.274 3.290 + 3.304 3.330 3.411 3.424 3.426 3.449 3.481 3.501 + 3.521 3.535 3.573 3.595 3.611 3.664 3.730 3.756 + 3.779 3.785 3.815 3.835 3.851 3.873 3.904 3.962 + 3.970 3.992 3.997 4.041 4.047 4.059 4.082 4.126 + 4.137 4.208 4.222 4.236 4.278 4.299 4.324 4.346 + 4.371 4.444 4.477 4.654 4.686 4.761 4.793 4.810 + 4.830 4.855 4.885 4.975 5.009 5.030 5.087 5.143 + 5.231 5.280 5.296 5.312 5.347 5.369 5.402 5.460 + 5.472 5.538 5.683 5.721 5.799 5.823 5.868 5.914 + 5.988 6.126 6.153 6.725 11.783 13.078 13.421 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.289177 0.000000 + 2 C -0.128750 0.000000 + 3 N -0.434802 0.000000 + 4 H 0.090074 0.000000 + 5 H 0.110164 0.000000 + 6 H 0.097696 0.000000 + 7 H 0.103808 0.000000 + 8 H 0.092268 0.000000 + 9 H 0.178272 0.000000 + 10 H 0.180447 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5793 Y 0.7076 Z 0.7749 + Tot 1.1986 + Quadrupole Moments (Debye-Ang) + XX -19.1648 XY -0.2491 YY -21.4089 + XZ -0.4356 YZ -1.9100 ZZ -20.6895 + Octopole Moments (Debye-Ang^2) + XXX -14.6592 XXY 2.1927 XYY -2.4089 + YYY 6.0151 XXZ 0.5313 XYZ 2.2025 + YYZ 2.5755 XZZ -3.2227 YZZ 1.3957 + ZZZ 2.7306 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.0180 XXXY -1.0908 XXYY -39.5428 + XYYY -4.0564 YYYY -61.7776 XXXZ 9.0210 + XXYZ -3.7687 XYYZ 0.2961 YYYZ -6.2134 + XXZZ -36.8793 XYZZ -1.4505 YYZZ -16.5791 + XZZZ 4.3084 YZZZ -3.2011 ZZZZ -41.4081 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009012 0.0028454 -0.0041495 0.0001147 0.0001773 -0.0002630 + 2 0.0004849 -0.0042566 0.0030318 -0.0001290 -0.0001273 0.0001567 + 3 0.0002086 -0.0054292 0.0068911 0.0000035 0.0000586 0.0001495 + 7 8 9 10 + 1 -0.0011232 -0.0001488 0.0014130 0.0020353 + 2 0.0017996 0.0009732 -0.0009305 -0.0010028 + 3 0.0026809 0.0003145 -0.0010198 -0.0038577 + Max gradient component = 6.891E-03 + RMS gradient = 2.363E-03 + Gradient time: CPU 5.98 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3299525185 -0.2181204569 -0.2141142491 + 2 C 0.0013125854 0.4188498195 0.1511288036 + 3 N -1.1103903907 -0.4987640322 -0.0756635438 + 4 H 2.1566477453 0.4754057355 -0.0601545960 + 5 H 1.3229999321 -0.5391849572 -1.2542550695 + 6 H 1.5065693380 -1.0979982934 0.4054638073 + 7 H -0.1665742657 1.3199433016 -0.4414223199 + 8 H 0.0421772854 0.7727257597 1.1891131377 + 9 H -1.3482017010 -1.0425375413 0.7382406803 + 10 H -1.9304961943 -0.0419218024 -0.4379789101 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150318238 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -20.000 -20.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.947032 0.022552 0.045003 0.072689 0.079463 0.083221 + 0.084069 0.115686 0.136535 0.159853 0.160000 0.161374 + 0.166682 0.232108 0.328005 0.345462 0.347350 0.348472 + 0.349678 0.352430 0.373278 0.459848 0.476934 1.071089 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000047 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00012261 + Step Taken. Stepsize is 0.068076 + + Maximum Tolerance Cnvgd? + Gradient 0.001124 0.000300 NO + Displacement 0.034078 0.001200 NO + Energy change -0.000311 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.062329 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3310781681 -0.2169179380 -0.2148894988 + 2 C -0.0004615947 0.4162238543 0.1549896467 + 3 N -1.1087347311 -0.5047735159 -0.0753339752 + 4 H 2.1550454834 0.4798424586 -0.0608429165 + 5 H 1.3214321552 -0.5338289574 -1.2563116170 + 6 H 1.5141909797 -1.0989644042 0.4000478237 + 7 H -0.1630951342 1.3144932505 -0.4428839313 + 8 H 0.0424667038 0.7646648086 1.1936460455 + 9 H -1.3633726268 -1.0259808757 0.7486676299 + 10 H -1.9245525503 -0.0463611478 -0.4467314665 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9657730564 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520091 + N ( 3) 2.460696 1.459299 + H ( 4) 1.090013 2.167220 3.409097 + H ( 5) 1.088616 2.154478 2.702085 1.775271 + H ( 6) 1.090726 2.156391 2.731079 1.765148 1.760699 + H ( 7) 2.151687 1.091233 2.083041 2.493266 2.506348 3.057548 + H ( 8) 2.146624 1.096385 2.132381 2.473430 3.053544 2.503774 + H ( 9) 2.973733 2.071216 1.007708 3.911787 3.386788 2.899523 + H ( 10) 3.268329 2.068376 1.006795 4.131455 3.380749 3.694586 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738619 + H ( 9) 2.887608 2.319656 + H ( 10) 2.225909 2.686590 1.644250 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000021 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17700 function pairs ( 22171 Cartesian) + Smallest overlap matrix eigenvalue = 8.43E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0915598557 3.49E-02 + 2 -134.9347592585 1.34E-02 + 3 -135.0976459397 4.03E-03 + 4 -135.1189261841 2.95E-03 + 5 -135.1501416057 2.67E-04 + 6 -135.1503929364 6.52E-05 + 7 -135.1504105015 1.38E-05 + 8 -135.1504113328 1.98E-06 + 9 -135.1504113499 8.10E-07 + 10 -135.1504113528 2.18E-07 + 11 -135.1504113531 3.33E-08 + 12 -135.1504113529 4.84E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.83 s wall 25.24 s + SCF energy in the final basis set = -135.1504113529 + Total energy in the final basis set = -135.1504113529 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.514 -0.981 -0.822 -0.684 -0.569 -0.529 + -0.480 -0.437 -0.426 -0.394 -0.298 + -- Virtual -- + 0.067 0.105 0.108 0.127 0.155 0.167 0.177 0.229 + 0.247 0.295 0.311 0.352 0.369 0.373 0.453 0.459 + 0.480 0.501 0.505 0.509 0.529 0.537 0.556 0.571 + 0.589 0.621 0.641 0.660 0.724 0.814 0.840 0.871 + 0.898 0.961 0.991 1.016 1.035 1.053 1.083 1.128 + 1.130 1.146 1.164 1.197 1.206 1.225 1.252 1.271 + 1.310 1.329 1.372 1.401 1.420 1.435 1.464 1.518 + 1.556 1.589 1.595 1.647 1.689 1.731 1.814 1.872 + 2.248 2.297 2.302 2.315 2.439 2.446 2.479 2.535 + 2.579 2.632 2.659 2.775 2.802 2.821 2.835 2.849 + 2.893 2.928 2.955 2.974 3.018 3.021 3.073 3.080 + 3.100 3.120 3.149 3.167 3.218 3.244 3.273 3.290 + 3.306 3.330 3.410 3.424 3.426 3.447 3.480 3.501 + 3.517 3.533 3.572 3.592 3.615 3.667 3.727 3.754 + 3.778 3.788 3.815 3.839 3.847 3.873 3.903 3.962 + 3.970 3.993 3.995 4.039 4.044 4.057 4.079 4.127 + 4.135 4.204 4.225 4.235 4.276 4.293 4.325 4.348 + 4.377 4.441 4.479 4.652 4.691 4.764 4.794 4.811 + 4.829 4.854 4.881 4.975 5.008 5.029 5.093 5.145 + 5.231 5.282 5.294 5.311 5.349 5.372 5.400 5.461 + 5.474 5.539 5.679 5.718 5.799 5.824 5.866 5.911 + 5.980 6.122 6.152 6.728 11.777 13.078 13.409 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.514 -0.981 -0.822 -0.684 -0.569 -0.529 + -0.480 -0.437 -0.426 -0.394 -0.298 + -- Virtual -- + 0.067 0.105 0.108 0.127 0.155 0.167 0.177 0.229 + 0.247 0.295 0.311 0.352 0.369 0.373 0.453 0.459 + 0.480 0.501 0.505 0.509 0.529 0.537 0.556 0.571 + 0.589 0.621 0.641 0.660 0.724 0.814 0.840 0.871 + 0.898 0.961 0.991 1.016 1.035 1.053 1.083 1.128 + 1.130 1.146 1.164 1.197 1.206 1.225 1.252 1.271 + 1.310 1.329 1.372 1.401 1.420 1.435 1.464 1.518 + 1.556 1.589 1.595 1.647 1.689 1.731 1.814 1.872 + 2.248 2.297 2.302 2.315 2.439 2.446 2.479 2.535 + 2.579 2.632 2.659 2.775 2.802 2.821 2.835 2.849 + 2.893 2.928 2.955 2.974 3.018 3.021 3.073 3.080 + 3.100 3.120 3.149 3.167 3.218 3.244 3.273 3.290 + 3.306 3.330 3.410 3.424 3.426 3.447 3.480 3.501 + 3.517 3.533 3.572 3.592 3.615 3.667 3.727 3.754 + 3.778 3.788 3.815 3.839 3.847 3.873 3.903 3.962 + 3.970 3.993 3.995 4.039 4.044 4.057 4.079 4.127 + 4.135 4.204 4.225 4.235 4.276 4.293 4.325 4.348 + 4.377 4.441 4.479 4.652 4.691 4.764 4.794 4.811 + 4.829 4.854 4.881 4.975 5.008 5.029 5.093 5.145 + 5.231 5.282 5.294 5.311 5.349 5.372 5.400 5.461 + 5.474 5.539 5.679 5.718 5.799 5.824 5.866 5.911 + 5.980 6.122 6.152 6.728 11.777 13.078 13.409 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.288801 0.000000 + 2 C -0.130570 0.000000 + 3 N -0.431363 0.000000 + 4 H 0.089725 0.000000 + 5 H 0.109969 0.000000 + 6 H 0.097786 0.000000 + 7 H 0.103731 0.000000 + 8 H 0.093046 0.000000 + 9 H 0.177046 0.000000 + 10 H 0.179430 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5960 Y 0.7404 Z 0.7785 + Tot 1.2286 + Quadrupole Moments (Debye-Ang) + XX -19.1581 XY -0.2592 YY -21.5140 + XZ -0.4455 YZ -1.9006 ZZ -20.6184 + Octopole Moments (Debye-Ang^2) + XXX -14.7365 XXY 2.1965 XYY -2.3098 + YYY 6.2509 XXZ 0.5824 XYZ 2.2021 + YYZ 2.5342 XZZ -3.3222 YZZ 1.4356 + ZZZ 2.7266 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.3530 XXXY -1.1669 XXYY -39.6095 + XYYY -4.3396 YYYY -61.9503 XXXZ 9.0103 + XXYZ -3.7966 XYYZ 0.3438 YYYZ -6.1816 + XXZZ -36.7972 XYZZ -1.4455 YYZZ -16.6010 + XZZZ 4.3691 YZZZ -3.2153 ZZZZ -41.4406 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004178 0.0004827 -0.0027540 0.0000597 0.0000998 -0.0000560 + 2 0.0005228 -0.0031149 0.0029792 -0.0001036 -0.0001624 0.0000051 + 3 -0.0002318 -0.0037342 0.0059109 0.0000776 0.0000409 0.0001318 + 7 8 9 10 + 1 -0.0004920 0.0002903 0.0009497 0.0018375 + 2 0.0012792 0.0003529 -0.0007375 -0.0010207 + 3 0.0017790 0.0002568 -0.0008797 -0.0033512 + Max gradient component = 5.911E-03 + RMS gradient = 1.817E-03 + Gradient time: CPU 6.05 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3310781681 -0.2169179380 -0.2148894988 + 2 C -0.0004615947 0.4162238543 0.1549896467 + 3 N -1.1087347311 -0.5047735159 -0.0753339752 + 4 H 2.1550454834 0.4798424586 -0.0608429165 + 5 H 1.3214321552 -0.5338289574 -1.2563116170 + 6 H 1.5141909797 -1.0989644042 0.4000478237 + 7 H -0.1630951342 1.3144932505 -0.4428839313 + 8 H 0.0424667038 0.7646648086 1.1936460455 + 9 H -1.3633726268 -1.0259808757 0.7486676299 + 10 H -1.9245525503 -0.0463611478 -0.4467314665 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150411353 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -20.000 -20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010691 0.045012 0.072985 0.081890 0.083043 0.084062 + 0.117955 0.136327 0.159944 0.160000 0.160047 0.163210 + 0.165258 0.231646 0.324757 0.342170 0.347408 0.347930 + 0.348840 0.350043 0.383517 0.459534 0.467885 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00014072 + Step Taken. Stepsize is 0.103244 + + Maximum Tolerance Cnvgd? + Gradient 0.001503 0.000300 NO + Displacement 0.051551 0.001200 NO + Energy change -0.000093 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.089994 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3344880203 -0.2158380318 -0.2161324607 + 2 C -0.0008570274 0.4113579100 0.1580583245 + 3 N -1.1060098915 -0.5163267785 -0.0772496624 + 4 H 2.1544809905 0.4853795843 -0.0611089555 + 5 H 1.3222999420 -0.5261252867 -1.2595204563 + 6 H 1.5241452565 -1.1007109020 0.3926245149 + 7 H -0.1639327752 1.3069194362 -0.4429923207 + 8 H 0.0397895384 0.7522068450 1.1977400329 + 9 H -1.3842375777 -0.9984485235 0.7639661614 + 10 H -1.9161696228 -0.0500167202 -0.4550274376 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9110553714 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522018 + N ( 3) 2.462846 1.461962 + H ( 4) 1.090012 2.167717 3.410935 + H ( 5) 1.088616 2.153868 2.700842 1.775347 + H ( 6) 1.090667 2.160325 2.734959 1.766035 1.760816 + H ( 7) 2.148376 1.090819 2.084587 2.489137 2.497130 3.056885 + H ( 8) 2.147648 1.094883 2.132518 2.475443 3.052392 2.506956 + H ( 9) 2.994084 2.066016 1.008710 3.924923 3.412174 2.933776 + H ( 10) 3.263639 2.063289 1.008226 4.124563 3.370693 3.695705 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743907 + H ( 9) 2.874128 2.298001 + H ( 10) 2.216248 2.683464 1.633530 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000021 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2576 shell pairs + There are 17694 function pairs ( 22164 Cartesian) + Smallest overlap matrix eigenvalue = 8.36E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0873090083 3.49E-02 + 2 -134.9343082290 1.34E-02 + 3 -135.0976926872 4.03E-03 + 4 -135.1189522434 2.95E-03 + 5 -135.1502192512 2.71E-04 + 6 -135.1504790270 6.58E-05 + 7 -135.1504968667 1.40E-05 + 8 -135.1504977145 1.98E-06 + 9 -135.1504977316 8.22E-07 + 10 -135.1504977346 2.17E-07 + 11 -135.1504977348 3.32E-08 + 12 -135.1504977346 4.91E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.85 s wall 25.42 s + SCF energy in the final basis set = -135.1504977346 + Total energy in the final basis set = -135.1504977346 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.514 -0.981 -0.822 -0.683 -0.568 -0.529 + -0.479 -0.437 -0.426 -0.394 -0.300 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.155 0.166 0.178 0.228 + 0.246 0.295 0.312 0.352 0.368 0.373 0.453 0.459 + 0.482 0.500 0.504 0.509 0.527 0.535 0.555 0.570 + 0.590 0.621 0.640 0.657 0.722 0.814 0.841 0.874 + 0.897 0.962 0.991 1.015 1.038 1.051 1.084 1.127 + 1.129 1.145 1.164 1.196 1.206 1.222 1.253 1.269 + 1.309 1.328 1.371 1.395 1.419 1.434 1.464 1.520 + 1.556 1.591 1.596 1.644 1.686 1.729 1.812 1.869 + 2.245 2.294 2.302 2.314 2.440 2.443 2.473 2.532 + 2.579 2.633 2.658 2.778 2.800 2.821 2.836 2.847 + 2.895 2.926 2.954 2.977 3.016 3.020 3.071 3.082 + 3.100 3.121 3.150 3.165 3.216 3.241 3.270 3.292 + 3.309 3.330 3.405 3.425 3.426 3.444 3.479 3.502 + 3.510 3.529 3.572 3.587 3.618 3.670 3.722 3.748 + 3.777 3.790 3.813 3.839 3.845 3.874 3.902 3.962 + 3.972 3.992 3.995 4.034 4.041 4.054 4.075 4.124 + 4.133 4.196 4.231 4.234 4.262 4.288 4.323 4.353 + 4.392 4.435 4.482 4.648 4.699 4.769 4.795 4.812 + 4.829 4.854 4.876 4.972 5.005 5.026 5.103 5.146 + 5.233 5.283 5.293 5.309 5.352 5.374 5.396 5.461 + 5.479 5.543 5.669 5.712 5.800 5.826 5.860 5.906 + 5.961 6.113 6.149 6.733 11.756 13.053 13.396 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.514 -0.981 -0.822 -0.683 -0.568 -0.529 + -0.479 -0.437 -0.426 -0.394 -0.300 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.155 0.166 0.178 0.228 + 0.246 0.295 0.312 0.352 0.368 0.373 0.453 0.459 + 0.482 0.500 0.504 0.509 0.527 0.535 0.555 0.570 + 0.590 0.621 0.640 0.657 0.722 0.814 0.841 0.874 + 0.897 0.962 0.991 1.015 1.038 1.051 1.084 1.127 + 1.129 1.145 1.164 1.196 1.206 1.222 1.253 1.269 + 1.309 1.328 1.371 1.395 1.419 1.434 1.464 1.520 + 1.556 1.591 1.596 1.644 1.686 1.729 1.812 1.869 + 2.245 2.294 2.302 2.314 2.440 2.443 2.473 2.532 + 2.579 2.633 2.658 2.778 2.800 2.821 2.836 2.847 + 2.895 2.926 2.954 2.977 3.016 3.020 3.071 3.082 + 3.100 3.121 3.150 3.165 3.216 3.241 3.270 3.292 + 3.309 3.330 3.405 3.425 3.426 3.444 3.479 3.502 + 3.510 3.529 3.572 3.587 3.618 3.670 3.722 3.748 + 3.777 3.790 3.813 3.839 3.845 3.874 3.902 3.962 + 3.972 3.992 3.995 4.034 4.041 4.054 4.075 4.124 + 4.133 4.196 4.231 4.234 4.262 4.288 4.323 4.353 + 4.392 4.435 4.482 4.648 4.699 4.769 4.795 4.812 + 4.829 4.854 4.876 4.972 5.005 5.026 5.103 5.146 + 5.233 5.283 5.293 5.309 5.352 5.374 5.396 5.461 + 5.479 5.543 5.669 5.712 5.800 5.826 5.860 5.906 + 5.961 6.113 6.149 6.733 11.756 13.053 13.396 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.288141 0.000000 + 2 C -0.133733 0.000000 + 3 N -0.425590 0.000000 + 4 H 0.089496 0.000000 + 5 H 0.109881 0.000000 + 6 H 0.098294 0.000000 + 7 H 0.103535 0.000000 + 8 H 0.094274 0.000000 + 9 H 0.174716 0.000000 + 10 H 0.177268 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6079 Y 0.8050 Z 0.7954 + Tot 1.2846 + Quadrupole Moments (Debye-Ang) + XX -19.1408 XY -0.3204 YY -21.6836 + XZ -0.4875 YZ -1.8821 ZZ -20.5298 + Octopole Moments (Debye-Ang^2) + XXX -14.8349 XXY 2.2901 XYY -2.1450 + YYY 6.7044 XXZ 0.7207 XYZ 2.1990 + YYZ 2.5035 XZZ -3.4563 YZZ 1.5216 + ZZZ 2.7953 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.9549 XXXY -1.3820 XXYY -39.7943 + XYYY -4.8438 YYYY -62.2831 XXXZ 8.8709 + XXYZ -3.8397 XYYZ 0.4235 YYYZ -6.1229 + XXZZ -36.7203 XYZZ -1.4694 YYZZ -16.6592 + XZZZ 4.3972 YZZZ -3.2394 ZZZZ -41.4462 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003822 -0.0007927 -0.0009947 -0.0000110 -0.0000581 0.0001050 + 2 0.0001472 -0.0014248 0.0020255 -0.0000107 -0.0000998 -0.0000793 + 3 -0.0004495 -0.0018635 0.0040998 0.0001098 0.0000175 0.0000605 + 7 8 9 10 + 1 -0.0004141 0.0004323 0.0001815 0.0011697 + 2 0.0005873 -0.0003063 -0.0001283 -0.0007107 + 3 0.0010625 0.0000176 -0.0005395 -0.0025153 + Max gradient component = 4.100E-03 + RMS gradient = 1.139E-03 + Gradient time: CPU 5.95 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3344880203 -0.2158380318 -0.2161324607 + 2 C -0.0008570274 0.4113579100 0.1580583245 + 3 N -1.1060098915 -0.5163267785 -0.0772496624 + 4 H 2.1544809905 0.4853795843 -0.0611089555 + 5 H 1.3222999420 -0.5261252867 -1.2595204563 + 6 H 1.5241452565 -1.1007109020 0.3926245149 + 7 H -0.1639327752 1.3069194362 -0.4429923207 + 8 H 0.0397895384 0.7522068450 1.1977400329 + 9 H -1.3842375777 -0.9984485235 0.7639661614 + 10 H -1.9161696228 -0.0500167202 -0.4550274376 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150497735 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -20.000 -20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010163 0.045023 0.072486 0.080022 0.083033 0.084081 + 0.107145 0.135029 0.159689 0.159995 0.160081 0.164012 + 0.164713 0.231663 0.325224 0.340860 0.347399 0.347748 + 0.348718 0.349938 0.383487 0.458977 0.465368 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003263 + Step Taken. Stepsize is 0.030794 + + Maximum Tolerance Cnvgd? + Gradient 0.001124 0.000300 NO + Displacement 0.016559 0.001200 NO + Energy change -0.000086 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.023575 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3358242638 -0.2158487416 -0.2165412261 + 2 C 0.0002939849 0.4102256504 0.1567837880 + 3 N -1.1050568741 -0.5208417042 -0.0793874644 + 4 H 2.1554627228 0.4854599639 -0.0603770254 + 5 H 1.3247073482 -0.5244426680 -1.2604208886 + 6 H 1.5245172279 -1.1014576554 0.3911850006 + 7 H -0.1672012971 1.3066900854 -0.4417111118 + 8 H 0.0374012514 0.7494145693 1.1969238331 + 9 H -1.3872831410 -0.9911003855 0.7680892578 + 10 H -1.9146686337 -0.0497015816 -0.4541864227 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8823122374 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521506 + N ( 3) 2.463683 1.464399 + H ( 4) 1.089967 2.167388 3.412329 + H ( 5) 1.088595 2.153171 2.701593 1.774870 + H ( 6) 1.090523 2.159488 2.733718 1.766439 1.760873 + H ( 7) 2.151258 1.090825 2.085839 2.492910 2.499825 3.058562 + H ( 8) 2.148376 1.094677 2.132541 2.477229 3.052607 2.507281 + H ( 9) 2.997637 2.064650 1.009461 3.926530 3.418701 2.938166 + H ( 10) 3.263401 2.062013 1.008919 4.124009 3.371787 3.694434 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742855 + H ( 9) 2.869156 2.289764 + H ( 10) 2.212147 2.678680 1.630437 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000021 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2576 shell pairs + There are 17694 function pairs ( 22164 Cartesian) + Smallest overlap matrix eigenvalue = 8.34E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0848347331 3.49E-02 + 2 -134.9340503132 1.34E-02 + 3 -135.0976681726 4.03E-03 + 4 -135.1189274224 2.96E-03 + 5 -135.1502360074 2.73E-04 + 6 -135.1505003164 6.62E-05 + 7 -135.1505183513 1.40E-05 + 8 -135.1505192062 2.00E-06 + 9 -135.1505192235 8.34E-07 + 10 -135.1505192266 2.16E-07 + 11 -135.1505192268 3.32E-08 + 12 -135.1505192266 4.96E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.90 s wall 25.03 s + SCF energy in the final basis set = -135.1505192266 + Total energy in the final basis set = -135.1505192266 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.514 -0.981 -0.822 -0.683 -0.568 -0.529 + -0.479 -0.437 -0.426 -0.394 -0.301 + -- Virtual -- + 0.066 0.104 0.108 0.127 0.155 0.166 0.178 0.228 + 0.246 0.295 0.311 0.352 0.368 0.372 0.452 0.459 + 0.483 0.499 0.504 0.509 0.527 0.535 0.555 0.570 + 0.590 0.621 0.639 0.656 0.722 0.814 0.842 0.875 + 0.897 0.963 0.991 1.015 1.038 1.050 1.085 1.126 + 1.128 1.145 1.165 1.196 1.206 1.221 1.254 1.269 + 1.309 1.328 1.371 1.393 1.419 1.433 1.464 1.521 + 1.556 1.592 1.596 1.643 1.686 1.728 1.812 1.867 + 2.243 2.293 2.302 2.313 2.439 2.443 2.471 2.532 + 2.579 2.634 2.658 2.779 2.800 2.820 2.835 2.845 + 2.894 2.925 2.954 2.979 3.015 3.020 3.069 3.083 + 3.100 3.122 3.151 3.165 3.215 3.240 3.270 3.293 + 3.310 3.330 3.402 3.424 3.425 3.442 3.479 3.502 + 3.508 3.528 3.571 3.585 3.617 3.670 3.720 3.745 + 3.777 3.790 3.813 3.836 3.845 3.874 3.901 3.962 + 3.973 3.991 3.997 4.032 4.040 4.053 4.075 4.122 + 4.133 4.194 4.232 4.233 4.257 4.287 4.321 4.355 + 4.396 4.433 4.482 4.645 4.700 4.771 4.795 4.811 + 4.829 4.855 4.874 4.971 5.003 5.025 5.107 5.146 + 5.234 5.283 5.293 5.309 5.352 5.372 5.396 5.460 + 5.480 5.543 5.665 5.710 5.800 5.827 5.858 5.902 + 5.952 6.110 6.147 6.734 11.743 13.030 13.397 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.514 -0.981 -0.822 -0.683 -0.568 -0.529 + -0.479 -0.437 -0.426 -0.394 -0.301 + -- Virtual -- + 0.066 0.104 0.108 0.127 0.155 0.166 0.178 0.228 + 0.246 0.295 0.311 0.352 0.368 0.372 0.452 0.459 + 0.483 0.499 0.504 0.509 0.527 0.535 0.555 0.570 + 0.590 0.621 0.639 0.656 0.722 0.814 0.842 0.875 + 0.897 0.963 0.991 1.015 1.038 1.050 1.085 1.126 + 1.128 1.145 1.165 1.196 1.206 1.221 1.254 1.269 + 1.309 1.328 1.371 1.393 1.419 1.433 1.464 1.521 + 1.556 1.592 1.596 1.643 1.686 1.728 1.812 1.867 + 2.243 2.293 2.302 2.313 2.439 2.443 2.471 2.532 + 2.579 2.634 2.658 2.779 2.800 2.820 2.835 2.845 + 2.894 2.925 2.954 2.979 3.015 3.020 3.069 3.083 + 3.100 3.122 3.151 3.165 3.215 3.240 3.270 3.293 + 3.310 3.330 3.402 3.424 3.425 3.442 3.479 3.502 + 3.508 3.528 3.571 3.585 3.617 3.670 3.720 3.745 + 3.777 3.790 3.813 3.836 3.845 3.874 3.901 3.962 + 3.973 3.991 3.997 4.032 4.040 4.053 4.075 4.122 + 4.133 4.194 4.232 4.233 4.257 4.287 4.321 4.355 + 4.396 4.433 4.482 4.645 4.700 4.771 4.795 4.811 + 4.829 4.855 4.874 4.971 5.003 5.025 5.107 5.146 + 5.234 5.283 5.293 5.309 5.352 5.372 5.396 5.460 + 5.480 5.543 5.665 5.710 5.800 5.827 5.858 5.902 + 5.952 6.110 6.147 6.734 11.743 13.030 13.397 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.287846 0.000000 + 2 C -0.134806 0.000000 + 3 N -0.424036 0.000000 + 4 H 0.089586 0.000000 + 5 H 0.110004 0.000000 + 6 H 0.098583 0.000000 + 7 H 0.103510 0.000000 + 8 H 0.094609 0.000000 + 9 H 0.173960 0.000000 + 10 H 0.176436 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6026 Y 0.8291 Z 0.8072 + Tot 1.3046 + Quadrupole Moments (Debye-Ang) + XX -19.1350 XY -0.3596 YY -21.7286 + XZ -0.5143 YZ -1.8781 ZZ -20.5198 + Octopole Moments (Debye-Ang^2) + XXX -14.8345 XXY 2.3562 XYY -2.0966 + YYY 6.8682 XXZ 0.7871 XYZ 2.2005 + YYZ 2.5214 XZZ -3.4768 YZZ 1.5535 + ZZZ 2.8659 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.0980 XXXY -1.5027 XXYY -39.8835 + XYYY -5.0183 YYYY -62.4399 XXXZ 8.7672 + XXYZ -3.8482 XYYZ 0.4386 YYYZ -6.1104 + XXZZ -36.7163 XYZZ -1.4946 YYZZ -16.6916 + XZZZ 4.3604 YZZZ -3.2500 ZZZZ -41.4228 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004152 0.0003035 -0.0008527 -0.0000340 -0.0000691 0.0000748 + 2 -0.0001044 -0.0009659 0.0011960 0.0000002 -0.0000392 -0.0000501 + 3 -0.0002278 -0.0019551 0.0032901 0.0000599 0.0000228 0.0000284 + 7 8 9 10 + 1 -0.0008083 0.0002021 -0.0000686 0.0008371 + 2 0.0006429 -0.0002741 0.0000341 -0.0004396 + 3 0.0012697 -0.0000535 -0.0001302 -0.0023043 + Max gradient component = 3.290E-03 + RMS gradient = 9.506E-04 + Gradient time: CPU 5.94 s wall 6.26 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3358242638 -0.2158487416 -0.2165412261 + 2 C 0.0002939849 0.4102256504 0.1567837880 + 3 N -1.1050568741 -0.5208417042 -0.0793874644 + 4 H 2.1554627228 0.4854599639 -0.0603770254 + 5 H 1.3247073482 -0.5244426680 -1.2604208886 + 6 H 1.5245172279 -1.1014576554 0.3911850006 + 7 H -0.1672012971 1.3066900854 -0.4417111118 + 8 H 0.0374012514 0.7494145693 1.1969238331 + 9 H -1.3872831410 -0.9911003855 0.7680892578 + 10 H -1.9146686337 -0.0497015816 -0.4541864227 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150519227 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -20.000 -20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012563 0.044468 0.051662 0.075331 0.083079 0.084075 + 0.098515 0.134615 0.159135 0.160008 0.160357 0.161038 + 0.165017 0.232001 0.326882 0.340739 0.347065 0.347456 + 0.348447 0.349699 0.355450 0.459381 0.467923 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001091 + Step Taken. Stepsize is 0.013779 + + Maximum Tolerance Cnvgd? + Gradient 0.000548 0.000300 NO + Displacement 0.005652 0.001200 NO + Energy change -0.000021 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.014220 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3359470602 -0.2159714506 -0.2166429567 + 2 C 0.0013574862 0.4105467792 0.1548431093 + 3 N -1.1048358911 -0.5218435814 -0.0807419636 + 4 H 2.1565398841 0.4839970116 -0.0595523663 + 5 H 1.3266797517 -0.5248611991 -1.2604566559 + 6 H 1.5218451377 -1.1016162144 0.3917447612 + 7 H -0.1696143807 1.3085289495 -0.4405593648 + 8 H 0.0361477441 0.7502876469 1.1951402299 + 9 H -1.3846280792 -0.9919087385 0.7679551390 + 10 H -1.9154418599 -0.0487616703 -0.4513721917 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8750818427 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520413 + N ( 3) 2.463625 1.465782 + H ( 4) 1.089957 2.167065 3.413025 + H ( 5) 1.088598 2.152798 2.702592 1.774439 + H ( 6) 1.090440 2.157462 2.731086 1.766543 1.760825 + H ( 7) 2.154288 1.090920 2.086713 2.497201 2.504485 3.059831 + H ( 8) 2.148550 1.094921 2.132613 2.478150 3.053102 2.506449 + H ( 9) 2.995503 2.064883 1.009719 3.924658 3.418154 2.932773 + H ( 10) 3.264136 2.062179 1.009086 4.125335 3.375299 3.692464 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740541 + H ( 9) 2.868585 2.288305 + H ( 10) 2.211395 2.675478 1.630352 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000021 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17695 function pairs ( 22165 Cartesian) + Smallest overlap matrix eigenvalue = 8.34E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0840791570 3.48E-02 + 2 -134.9339780990 1.34E-02 + 3 -135.0976514051 4.03E-03 + 4 -135.1189141914 2.96E-03 + 5 -135.1502403819 2.74E-04 + 6 -135.1505060135 6.63E-05 + 7 -135.1505241410 1.40E-05 + 8 -135.1505249982 2.01E-06 + 9 -135.1505250156 8.39E-07 + 10 -135.1505250187 2.15E-07 + 11 -135.1505250190 3.32E-08 + 12 -135.1505250187 4.99E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.74 s wall 25.51 s + SCF energy in the final basis set = -135.1505250187 + Total energy in the final basis set = -135.1505250187 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.515 -0.981 -0.822 -0.683 -0.567 -0.529 + -0.479 -0.437 -0.426 -0.394 -0.301 + -- Virtual -- + 0.066 0.104 0.108 0.127 0.154 0.166 0.178 0.229 + 0.246 0.295 0.311 0.352 0.367 0.372 0.452 0.459 + 0.483 0.499 0.504 0.509 0.527 0.535 0.555 0.570 + 0.591 0.621 0.638 0.656 0.722 0.813 0.841 0.875 + 0.897 0.963 0.991 1.016 1.038 1.050 1.085 1.126 + 1.128 1.145 1.165 1.196 1.206 1.221 1.254 1.268 + 1.310 1.328 1.371 1.393 1.419 1.433 1.463 1.521 + 1.556 1.592 1.596 1.644 1.686 1.727 1.813 1.866 + 2.243 2.293 2.301 2.313 2.439 2.443 2.471 2.532 + 2.578 2.634 2.658 2.779 2.800 2.819 2.835 2.844 + 2.894 2.925 2.954 2.979 3.015 3.020 3.068 3.083 + 3.099 3.122 3.151 3.165 3.215 3.240 3.270 3.293 + 3.310 3.330 3.401 3.423 3.426 3.442 3.480 3.502 + 3.508 3.528 3.571 3.585 3.616 3.669 3.720 3.744 + 3.777 3.790 3.813 3.835 3.845 3.874 3.900 3.962 + 3.974 3.991 3.999 4.032 4.040 4.053 4.074 4.122 + 4.133 4.193 4.232 4.232 4.257 4.287 4.320 4.355 + 4.396 4.432 4.481 4.644 4.699 4.771 4.795 4.811 + 4.830 4.856 4.874 4.971 5.003 5.024 5.107 5.147 + 5.234 5.283 5.294 5.309 5.352 5.371 5.396 5.460 + 5.481 5.542 5.664 5.709 5.800 5.827 5.858 5.901 + 5.949 6.108 6.145 6.734 11.738 13.017 13.401 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.515 -0.981 -0.822 -0.683 -0.567 -0.529 + -0.479 -0.437 -0.426 -0.394 -0.301 + -- Virtual -- + 0.066 0.104 0.108 0.127 0.154 0.166 0.178 0.229 + 0.246 0.295 0.311 0.352 0.367 0.372 0.452 0.459 + 0.483 0.499 0.504 0.509 0.527 0.535 0.555 0.570 + 0.591 0.621 0.638 0.656 0.722 0.813 0.841 0.875 + 0.897 0.963 0.991 1.016 1.038 1.050 1.085 1.126 + 1.128 1.145 1.165 1.196 1.206 1.221 1.254 1.268 + 1.310 1.328 1.371 1.393 1.419 1.433 1.463 1.521 + 1.556 1.592 1.596 1.644 1.686 1.727 1.813 1.866 + 2.243 2.293 2.301 2.313 2.439 2.443 2.471 2.532 + 2.578 2.634 2.658 2.779 2.800 2.819 2.835 2.844 + 2.894 2.925 2.954 2.979 3.015 3.020 3.068 3.083 + 3.099 3.122 3.151 3.165 3.215 3.240 3.270 3.293 + 3.310 3.330 3.401 3.423 3.426 3.442 3.480 3.502 + 3.508 3.528 3.571 3.585 3.616 3.669 3.720 3.744 + 3.777 3.790 3.813 3.835 3.845 3.874 3.900 3.962 + 3.974 3.991 3.999 4.032 4.040 4.053 4.074 4.122 + 4.133 4.193 4.232 4.232 4.257 4.287 4.320 4.355 + 4.396 4.432 4.481 4.644 4.699 4.771 4.795 4.811 + 4.830 4.856 4.874 4.971 5.003 5.024 5.107 5.147 + 5.234 5.283 5.294 5.309 5.352 5.371 5.396 5.460 + 5.481 5.542 5.664 5.709 5.800 5.827 5.858 5.901 + 5.949 6.108 6.145 6.734 11.738 13.017 13.401 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.287699 0.000000 + 2 C -0.134967 0.000000 + 3 N -0.424166 0.000000 + 4 H 0.089708 0.000000 + 5 H 0.110128 0.000000 + 6 H 0.098659 0.000000 + 7 H 0.103562 0.000000 + 8 H 0.094586 0.000000 + 9 H 0.173907 0.000000 + 10 H 0.176283 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5955 Y 0.8332 Z 0.8136 + Tot 1.3080 + Quadrupole Moments (Debye-Ang) + XX -19.1337 XY -0.3756 YY -21.7247 + XZ -0.5276 YZ -1.8800 ZZ -20.5327 + Octopole Moments (Debye-Ang^2) + XXX -14.8097 XXY 2.3854 XYY -2.0982 + YYY 6.8927 XXZ 0.8094 XYZ 2.2044 + YYZ 2.5465 XZZ -3.4612 YZZ 1.5574 + ZZZ 2.9116 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.0382 XXXY -1.5503 XXYY -39.9088 + XYYY -5.0449 YYYY -62.4926 XXXZ 8.7122 + XXYZ -3.8444 XYYZ 0.4290 YYYZ -6.1149 + XXZZ -36.7259 XYZZ -1.5104 YYZZ -16.7037 + XZZZ 4.3224 YZZZ -3.2538 ZZZZ -41.4016 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001249 0.0015826 -0.0012243 -0.0000088 -0.0000200 -0.0000058 + 2 -0.0001340 -0.0010561 0.0007732 -0.0000192 -0.0000179 -0.0000084 + 3 0.0000140 -0.0025582 0.0031474 0.0000082 0.0000244 0.0000291 + 7 8 9 10 + 1 -0.0011196 -0.0000144 -0.0000776 0.0007630 + 2 0.0008664 -0.0000647 -0.0000121 -0.0003272 + 3 0.0016428 -0.0000349 0.0000438 -0.0023166 + Max gradient component = 3.147E-03 + RMS gradient = 1.048E-03 + Gradient time: CPU 6.01 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3359470602 -0.2159714506 -0.2166429567 + 2 C 0.0013574862 0.4105467792 0.1548431093 + 3 N -1.1048358911 -0.5218435814 -0.0807419636 + 4 H 2.1565398841 0.4839970116 -0.0595523663 + 5 H 1.3266797517 -0.5248611991 -1.2604566559 + 6 H 1.5218451377 -1.1016162144 0.3917447612 + 7 H -0.1696143807 1.3085289495 -0.4405593648 + 8 H 0.0361477441 0.7502876469 1.1951402299 + 9 H -1.3846280792 -0.9919087385 0.7679551390 + 10 H -1.9154418599 -0.0487616703 -0.4513721917 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150525019 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -20.000 -20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012518 0.042170 0.050973 0.075216 0.083048 0.084049 + 0.101365 0.134876 0.157767 0.160031 0.160125 0.160580 + 0.164917 0.231754 0.323591 0.342293 0.347382 0.347715 + 0.348413 0.349900 0.353741 0.459995 0.467723 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001842 + + Maximum Tolerance Cnvgd? + Gradient 0.000093 0.000300 YES + Displacement 0.001099 0.001200 YES + Energy change -0.000006 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520413 + N ( 3) 2.463625 1.465782 + H ( 4) 1.089957 2.167065 3.413025 + H ( 5) 1.088598 2.152798 2.702592 1.774439 + H ( 6) 1.090440 2.157462 2.731086 1.766543 1.760825 + H ( 7) 2.154288 1.090920 2.086713 2.497201 2.504485 3.059831 + H ( 8) 2.148550 1.094921 2.132613 2.478150 3.053102 2.506449 + H ( 9) 2.995503 2.064883 1.009719 3.924658 3.418154 2.932773 + H ( 10) 3.264136 2.062179 1.009086 4.125335 3.375299 3.692464 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740541 + H ( 9) 2.868585 2.288305 + H ( 10) 2.211395 2.675478 1.630352 + + Final energy is -135.150525018745 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3359470602 -0.2159714506 -0.2166429567 + 2 C 0.0013574862 0.4105467792 0.1548431093 + 3 N -1.1048358911 -0.5218435814 -0.0807419636 + 4 H 2.1565398841 0.4839970116 -0.0595523663 + 5 H 1.3266797517 -0.5248611991 -1.2604566559 + 6 H 1.5218451377 -1.1016162144 0.3917447612 + 7 H -0.1696143807 1.3085289495 -0.4405593648 + 8 H 0.0361477441 0.7502876469 1.1951402299 + 9 H -1.3846280792 -0.9919087385 0.7679551390 + 10 H -1.9154418599 -0.0487616703 -0.4513721917 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090920 +H 1 1.094921 2 105.552456 +N 1 1.465782 2 108.518426 3 -120.178763 0 +H 4 1.009086 1 111.533845 2 20.000008 0 +H 4 1.009719 1 111.725540 2 140.628651 0 +C 1 1.520413 2 110.084722 3 117.957764 0 +H 7 1.088598 1 110.104482 2 62.361315 0 +H 7 1.089957 1 111.162029 2 -58.629520 0 +H 7 1.090440 1 110.365274 2 -178.729654 0 +$end + +PES scan, value: -20.0000 energy: -135.1505250187 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520413 + N ( 3) 2.463625 1.465782 + H ( 4) 1.089957 2.167065 3.413025 + H ( 5) 1.088598 2.152798 2.702592 1.774439 + H ( 6) 1.090440 2.157462 2.731086 1.766543 1.760825 + H ( 7) 2.154288 1.090920 2.086713 2.497201 2.504485 3.059831 + H ( 8) 2.148550 1.094921 2.132613 2.478150 3.053102 2.506449 + H ( 9) 2.995503 2.064883 1.009719 3.924658 3.418154 2.932773 + H ( 10) 3.264136 2.062179 1.009086 4.125335 3.375299 3.692464 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740541 + H ( 9) 2.868585 2.288305 + H ( 10) 2.211395 2.675478 1.630352 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000021 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0840791549 3.48E-02 + 2 -134.9339780969 1.34E-02 + 3 -135.0976514030 4.03E-03 + 4 -135.1189141893 2.96E-03 + 5 -135.1502403799 2.74E-04 + 6 -135.1505060115 6.63E-05 + 7 -135.1505241389 1.40E-05 + 8 -135.1505249962 2.01E-06 + 9 -135.1505250136 8.39E-07 + 10 -135.1505250167 2.15E-07 + 11 -135.1505250169 3.32E-08 + 12 -135.1505250167 4.99E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.60 s wall 23.95 s + SCF energy in the final basis set = -135.1505250167 + Total energy in the final basis set = -135.1505250167 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.515 -0.981 -0.822 -0.683 -0.567 -0.529 + -0.479 -0.437 -0.426 -0.394 -0.301 + -- Virtual -- + 0.066 0.104 0.108 0.127 0.154 0.166 0.178 0.229 + 0.246 0.295 0.311 0.352 0.367 0.372 0.452 0.459 + 0.483 0.499 0.504 0.509 0.527 0.535 0.555 0.570 + 0.591 0.621 0.638 0.656 0.722 0.813 0.841 0.875 + 0.897 0.963 0.991 1.016 1.038 1.050 1.085 1.126 + 1.128 1.145 1.165 1.196 1.206 1.221 1.254 1.268 + 1.310 1.328 1.371 1.393 1.419 1.433 1.463 1.521 + 1.556 1.592 1.596 1.644 1.686 1.727 1.813 1.866 + 2.243 2.293 2.301 2.313 2.439 2.443 2.471 2.532 + 2.578 2.634 2.658 2.779 2.800 2.819 2.835 2.844 + 2.894 2.925 2.954 2.979 3.015 3.020 3.068 3.083 + 3.099 3.122 3.151 3.165 3.215 3.240 3.270 3.293 + 3.310 3.330 3.401 3.423 3.426 3.442 3.480 3.502 + 3.508 3.528 3.571 3.585 3.616 3.669 3.720 3.744 + 3.777 3.790 3.813 3.835 3.845 3.874 3.900 3.962 + 3.974 3.991 3.999 4.032 4.040 4.053 4.074 4.122 + 4.133 4.193 4.232 4.232 4.257 4.287 4.320 4.355 + 4.396 4.432 4.481 4.644 4.699 4.771 4.795 4.811 + 4.830 4.856 4.874 4.971 5.003 5.024 5.107 5.147 + 5.234 5.283 5.294 5.309 5.352 5.371 5.396 5.460 + 5.481 5.542 5.664 5.709 5.800 5.827 5.858 5.901 + 5.949 6.108 6.145 6.734 11.738 13.017 13.401 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.515 -0.981 -0.822 -0.683 -0.567 -0.529 + -0.479 -0.437 -0.426 -0.394 -0.301 + -- Virtual -- + 0.066 0.104 0.108 0.127 0.154 0.166 0.178 0.229 + 0.246 0.295 0.311 0.352 0.367 0.372 0.452 0.459 + 0.483 0.499 0.504 0.509 0.527 0.535 0.555 0.570 + 0.591 0.621 0.638 0.656 0.722 0.813 0.841 0.875 + 0.897 0.963 0.991 1.016 1.038 1.050 1.085 1.126 + 1.128 1.145 1.165 1.196 1.206 1.221 1.254 1.268 + 1.310 1.328 1.371 1.393 1.419 1.433 1.463 1.521 + 1.556 1.592 1.596 1.644 1.686 1.727 1.813 1.866 + 2.243 2.293 2.301 2.313 2.439 2.443 2.471 2.532 + 2.578 2.634 2.658 2.779 2.800 2.819 2.835 2.844 + 2.894 2.925 2.954 2.979 3.015 3.020 3.068 3.083 + 3.099 3.122 3.151 3.165 3.215 3.240 3.270 3.293 + 3.310 3.330 3.401 3.423 3.426 3.442 3.480 3.502 + 3.508 3.528 3.571 3.585 3.616 3.669 3.720 3.744 + 3.777 3.790 3.813 3.835 3.845 3.874 3.900 3.962 + 3.974 3.991 3.999 4.032 4.040 4.053 4.074 4.122 + 4.133 4.193 4.232 4.232 4.257 4.287 4.320 4.355 + 4.396 4.432 4.481 4.644 4.699 4.771 4.795 4.811 + 4.830 4.856 4.874 4.971 5.003 5.024 5.107 5.147 + 5.234 5.283 5.294 5.309 5.352 5.371 5.396 5.460 + 5.481 5.542 5.664 5.709 5.800 5.827 5.858 5.901 + 5.949 6.108 6.145 6.734 11.738 13.017 13.401 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.287699 0.000000 + 2 C -0.134967 0.000000 + 3 N -0.424166 0.000000 + 4 H 0.089708 0.000000 + 5 H 0.110128 0.000000 + 6 H 0.098659 0.000000 + 7 H 0.103562 0.000000 + 8 H 0.094586 0.000000 + 9 H 0.173907 0.000000 + 10 H 0.176283 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5955 Y 0.8332 Z 0.8136 + Tot 1.3080 + Quadrupole Moments (Debye-Ang) + XX -19.1337 XY -0.3756 YY -21.7247 + XZ -0.5276 YZ -1.8800 ZZ -20.5327 + Octopole Moments (Debye-Ang^2) + XXX -14.8097 XXY 2.3854 XYY -2.0982 + YYY 6.8927 XXZ 0.8094 XYZ 2.2044 + YYZ 2.5465 XZZ -3.4612 YZZ 1.5574 + ZZZ 2.9116 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.0382 XXXY -1.5503 XXYY -39.9088 + XYYY -5.0449 YYYY -62.4926 XXXZ 8.7122 + XXYZ -3.8444 XYYZ 0.4290 YYYZ -6.1149 + XXZZ -36.7259 XYZZ -1.5104 YYZZ -16.7037 + XZZZ 4.3224 YZZZ -3.2538 ZZZZ -41.4016 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001249 0.0015826 -0.0012243 -0.0000088 -0.0000200 -0.0000058 + 2 -0.0001340 -0.0010561 0.0007732 -0.0000192 -0.0000179 -0.0000084 + 3 0.0000140 -0.0025582 0.0031474 0.0000082 0.0000244 0.0000291 + 7 8 9 10 + 1 -0.0011196 -0.0000144 -0.0000776 0.0007630 + 2 0.0008664 -0.0000647 -0.0000121 -0.0003272 + 3 0.0016428 -0.0000349 0.0000438 -0.0023166 + Max gradient component = 3.147E-03 + RMS gradient = 1.048E-03 + Gradient time: CPU 6.00 s wall 6.24 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3359470602 -0.2159714506 -0.2166429567 + 2 C 0.0013574862 0.4105467792 0.1548431093 + 3 N -1.1048358911 -0.5218435814 -0.0807419636 + 4 H 2.1565398841 0.4839970116 -0.0595523663 + 5 H 1.3266797517 -0.5248611991 -1.2604566559 + 6 H 1.5218451377 -1.1016162144 0.3917447612 + 7 H -0.1696143807 1.3085289495 -0.4405593648 + 8 H 0.0361477441 0.7502876469 1.1951402299 + 9 H -1.3846280792 -0.9919087385 0.7679551390 + 10 H -1.9154418599 -0.0487616703 -0.4513721917 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150525017 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -20.000 -10.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.055878 0.071969 0.079154 0.083006 + 0.084080 0.101117 0.134442 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218551 0.303268 0.342501 0.347065 + 0.347618 0.348176 0.349752 0.362499 0.460197 0.461258 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01643348 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01364610 + Step Taken. Stepsize is 0.171932 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171928 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.183536 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3478340441 -0.2217241410 -0.2220730600 + 2 C 0.0138125591 0.4063265217 0.1480848345 + 3 N -1.1140156910 -0.5069626072 -0.0577007380 + 4 H 2.1691076376 0.4776065649 -0.0656512755 + 5 H 1.3388607327 -0.5322439836 -1.2654178345 + 6 H 1.5325815414 -1.1066632539 0.3877087598 + 7 H -0.2180175903 1.3208386570 -0.3997002993 + 8 H 0.0407074315 0.7530422860 1.1863937097 + 9 H -1.4014235076 -0.9794401926 0.7869844876 + 10 H -1.9054503044 -0.0623823186 -0.4982708438 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7206982828 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520223 + N ( 3) 2.483764 1.465756 + H ( 4) 1.089964 2.167040 3.427585 + H ( 5) 1.088610 2.152825 2.734195 1.774415 + H ( 6) 1.090451 2.157132 2.750001 1.766525 1.760771 + H ( 7) 2.205208 1.090938 2.064130 2.553624 2.570458 3.094734 + H ( 8) 2.154653 1.094998 2.113946 2.484667 3.057539 2.514377 + H ( 9) 3.025020 2.081210 1.009619 3.949515 3.452752 2.963780 + H ( 10) 3.268874 2.078710 1.009021 4.132889 3.366725 3.700749 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.704414 + H ( 9) 2.846042 2.289272 + H ( 10) 2.184135 2.700100 1.657383 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000020 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2574 shell pairs + There are 17692 function pairs ( 22162 Cartesian) + Smallest overlap matrix eigenvalue = 8.55E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0793408515 3.48E-02 + 2 -134.9330385035 1.34E-02 + 3 -135.0962115723 4.02E-03 + 4 -135.1173152869 2.95E-03 + 5 -135.1485479787 2.71E-04 + 6 -135.1488083506 6.56E-05 + 7 -135.1488261658 1.39E-05 + 8 -135.1488270009 2.13E-06 + 9 -135.1488270198 8.99E-07 + 10 -135.1488270234 2.09E-07 + 11 -135.1488270236 3.28E-08 + 12 -135.1488270234 4.82E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.67 s wall 24.95 s + SCF energy in the final basis set = -135.1488270234 + Total energy in the final basis set = -135.1488270234 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.516 -0.978 -0.821 -0.685 -0.568 -0.527 + -0.477 -0.442 -0.426 -0.392 -0.296 + -- Virtual -- + 0.067 0.104 0.108 0.126 0.155 0.165 0.179 0.230 + 0.247 0.295 0.308 0.355 0.367 0.372 0.456 0.459 + 0.479 0.501 0.504 0.510 0.529 0.536 0.557 0.571 + 0.590 0.618 0.634 0.655 0.721 0.811 0.834 0.877 + 0.898 0.963 0.997 1.022 1.040 1.056 1.085 1.118 + 1.123 1.140 1.160 1.192 1.205 1.221 1.254 1.271 + 1.319 1.332 1.372 1.396 1.420 1.434 1.455 1.516 + 1.551 1.592 1.596 1.643 1.703 1.732 1.810 1.859 + 2.251 2.294 2.298 2.308 2.424 2.435 2.489 2.528 + 2.574 2.640 2.659 2.771 2.802 2.811 2.826 2.843 + 2.888 2.932 2.954 2.967 3.008 3.027 3.073 3.080 + 3.104 3.124 3.142 3.176 3.226 3.243 3.266 3.285 + 3.303 3.331 3.392 3.423 3.431 3.454 3.487 3.505 + 3.521 3.532 3.579 3.583 3.599 3.651 3.723 3.746 + 3.774 3.783 3.805 3.829 3.846 3.870 3.902 3.960 + 3.978 3.995 4.009 4.027 4.056 4.060 4.074 4.121 + 4.129 4.195 4.214 4.240 4.280 4.286 4.312 4.336 + 4.385 4.445 4.468 4.661 4.683 4.744 4.795 4.809 + 4.823 4.855 4.886 4.991 4.999 5.026 5.101 5.147 + 5.234 5.260 5.293 5.315 5.335 5.363 5.409 5.451 + 5.471 5.523 5.678 5.717 5.800 5.818 5.849 5.911 + 5.984 6.118 6.156 6.709 11.677 13.025 13.386 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.516 -0.978 -0.821 -0.685 -0.568 -0.527 + -0.477 -0.442 -0.426 -0.392 -0.296 + -- Virtual -- + 0.067 0.104 0.108 0.126 0.155 0.165 0.179 0.230 + 0.247 0.295 0.308 0.355 0.367 0.372 0.456 0.459 + 0.479 0.501 0.504 0.510 0.529 0.536 0.557 0.571 + 0.590 0.618 0.634 0.655 0.721 0.811 0.834 0.877 + 0.898 0.963 0.997 1.022 1.040 1.056 1.085 1.118 + 1.123 1.140 1.160 1.192 1.205 1.221 1.254 1.271 + 1.319 1.332 1.372 1.396 1.420 1.434 1.455 1.516 + 1.551 1.592 1.596 1.643 1.703 1.732 1.810 1.859 + 2.251 2.294 2.298 2.308 2.424 2.435 2.489 2.528 + 2.574 2.640 2.659 2.771 2.802 2.811 2.826 2.843 + 2.888 2.932 2.954 2.967 3.008 3.027 3.073 3.080 + 3.104 3.124 3.142 3.176 3.226 3.243 3.266 3.285 + 3.303 3.331 3.392 3.423 3.431 3.454 3.487 3.505 + 3.521 3.532 3.579 3.583 3.599 3.651 3.723 3.746 + 3.774 3.783 3.805 3.829 3.846 3.870 3.902 3.960 + 3.978 3.995 4.009 4.027 4.056 4.060 4.074 4.121 + 4.129 4.195 4.214 4.240 4.280 4.286 4.312 4.336 + 4.385 4.445 4.468 4.661 4.683 4.744 4.795 4.809 + 4.823 4.855 4.886 4.991 4.999 5.026 5.101 5.147 + 5.234 5.260 5.293 5.315 5.335 5.363 5.409 5.451 + 5.471 5.523 5.678 5.717 5.800 5.818 5.849 5.911 + 5.984 6.118 6.156 6.709 11.677 13.025 13.386 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.283174 0.000000 + 2 C -0.134875 0.000000 + 3 N -0.438255 0.000000 + 4 H 0.090082 0.000000 + 5 H 0.108258 0.000000 + 6 H 0.099877 0.000000 + 7 H 0.103452 0.000000 + 8 H 0.095216 0.000000 + 9 H 0.178917 0.000000 + 10 H 0.180502 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5770 Y 0.7903 Z 0.7218 + Tot 1.2160 + Quadrupole Moments (Debye-Ang) + XX -19.0871 XY -0.3840 YY -21.6870 + XZ -0.3392 YZ -1.8029 ZZ -20.4438 + Octopole Moments (Debye-Ang^2) + XXX -14.7039 XXY 2.1778 XYY -2.2406 + YYY 6.8885 XXZ 0.4696 XYZ 2.1790 + YYZ 2.5356 XZZ -3.8130 YZZ 1.3464 + ZZZ 2.6298 + Hexadecapole Moments (Debye-Ang^3) + XXXX -173.2943 XXXY -0.7388 XXYY -40.0696 + XYYY -4.8364 YYYY -61.9363 XXXZ 9.8419 + XXYZ -3.8590 XYYZ 0.6602 YYYZ -5.8539 + XXZZ -36.6545 XYZZ -1.2511 YYZZ -16.6087 + XZZZ 4.9553 YZZZ -3.1308 ZZZZ -41.3271 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0023480 0.0120067 -0.0053447 0.0001820 -0.0003889 0.0007521 + 2 -0.0025129 -0.0044336 0.0055194 -0.0000652 0.0001402 -0.0003967 + 3 0.0027971 -0.0099366 0.0051850 0.0000822 0.0001636 -0.0001507 + 7 8 9 10 + 1 -0.0078093 -0.0029759 0.0011530 0.0000770 + 2 0.0016503 0.0021301 -0.0023827 0.0003511 + 3 0.0066362 -0.0017037 0.0014858 -0.0045587 + Max gradient component = 1.201E-02 + RMS gradient = 4.176E-03 + Gradient time: CPU 5.82 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3478340441 -0.2217241410 -0.2220730600 + 2 C 0.0138125591 0.4063265217 0.1480848345 + 3 N -1.1140156910 -0.5069626072 -0.0577007380 + 4 H 2.1691076376 0.4776065649 -0.0656512755 + 5 H 1.3388607327 -0.5322439836 -1.2654178345 + 6 H 1.5325815414 -1.1066632539 0.3877087598 + 7 H -0.2180175903 1.3208386570 -0.3997002993 + 8 H 0.0407074315 0.7530422860 1.1863937097 + 9 H -1.4014235076 -0.9794401926 0.7869844876 + 10 H -1.9054503044 -0.0623823186 -0.4982708438 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148827023 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -10.149 -10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.970498 0.045000 0.059266 0.072325 0.081537 0.083078 + 0.084080 0.122086 0.146973 0.159996 0.165137 0.225225 + 0.308878 0.343164 0.347117 0.347719 0.348193 0.349779 + 0.362870 0.460666 0.465736 1.034890 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00001553 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00072123 + Step Taken. Stepsize is 0.071040 + + Maximum Tolerance Cnvgd? + Gradient 0.004902 0.000300 NO + Displacement 0.031919 0.001200 NO + Energy change 0.001698 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.083738 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3393606249 -0.2180638769 -0.2236343428 + 2 C 0.0111498904 0.4092663242 0.1547454778 + 3 N -1.1088687696 -0.5120484605 -0.0530031648 + 4 H 2.1625067100 0.4789496335 -0.0675310334 + 5 H 1.3280952736 -0.5266867840 -1.2677118469 + 6 H 1.5207245936 -1.1042389544 0.3847998114 + 7 H -0.1953494919 1.3250604556 -0.4015349724 + 8 H 0.0485814529 0.7528312033 1.1948564350 + 9 H -1.4066044192 -0.9751883292 0.7914345762 + 10 H -1.8955990116 -0.0814836789 -0.5120631995 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8386012447 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516858 + N ( 3) 2.471714 1.465067 + H ( 4) 1.089847 2.163931 3.418214 + H ( 5) 1.088794 2.152612 2.722963 1.774255 + H ( 6) 1.090134 2.149986 2.730773 1.767194 1.761098 + H ( 7) 2.183625 1.091224 2.081096 2.527241 2.549532 3.076480 + H ( 8) 2.149620 1.096024 2.120558 2.477360 3.055906 2.504417 + H ( 9) 3.023893 2.081373 1.008077 3.948531 3.452509 2.958253 + H ( 10) 3.250663 2.078740 1.007505 4.120669 3.340870 3.677181 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.713305 + H ( 9) 2.860325 2.294857 + H ( 10) 2.209396 2.718362 1.654367 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000020 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17700 function pairs ( 22170 Cartesian) + Smallest overlap matrix eigenvalue = 8.54E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0855525690 3.49E-02 + 2 -134.9339122760 1.34E-02 + 3 -135.0966766469 4.02E-03 + 4 -135.1178030346 2.95E-03 + 5 -135.1490619148 2.69E-04 + 6 -135.1493170487 6.56E-05 + 7 -135.1493348226 1.39E-05 + 8 -135.1493356579 2.06E-06 + 9 -135.1493356761 8.64E-07 + 10 -135.1493356794 2.12E-07 + 11 -135.1493356796 3.32E-08 + 12 -135.1493356794 4.88E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.65 s wall 26.13 s + SCF energy in the final basis set = -135.1493356794 + Total energy in the final basis set = -135.1493356794 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.515 -0.978 -0.822 -0.684 -0.569 -0.528 + -0.478 -0.442 -0.426 -0.392 -0.296 + -- Virtual -- + 0.067 0.105 0.108 0.126 0.155 0.166 0.179 0.231 + 0.247 0.295 0.310 0.354 0.367 0.372 0.457 0.460 + 0.479 0.501 0.504 0.510 0.529 0.535 0.556 0.572 + 0.590 0.620 0.635 0.655 0.719 0.816 0.834 0.876 + 0.898 0.963 1.001 1.020 1.044 1.058 1.085 1.122 + 1.125 1.139 1.158 1.194 1.205 1.222 1.252 1.271 + 1.317 1.331 1.373 1.396 1.420 1.434 1.457 1.516 + 1.550 1.590 1.596 1.642 1.701 1.732 1.811 1.865 + 2.252 2.294 2.302 2.312 2.431 2.437 2.488 2.528 + 2.576 2.637 2.659 2.774 2.801 2.813 2.830 2.844 + 2.889 2.932 2.952 2.970 3.010 3.025 3.076 3.079 + 3.105 3.122 3.142 3.176 3.227 3.244 3.265 3.287 + 3.302 3.332 3.394 3.423 3.433 3.456 3.486 3.506 + 3.522 3.536 3.579 3.587 3.606 3.653 3.727 3.750 + 3.781 3.786 3.808 3.830 3.845 3.870 3.904 3.958 + 3.979 3.997 4.007 4.029 4.054 4.060 4.076 4.125 + 4.129 4.198 4.217 4.243 4.280 4.287 4.318 4.339 + 4.386 4.450 4.470 4.657 4.689 4.748 4.799 4.808 + 4.824 4.844 4.884 4.990 5.001 5.025 5.100 5.148 + 5.235 5.265 5.298 5.312 5.340 5.372 5.410 5.459 + 5.469 5.530 5.681 5.716 5.799 5.824 5.854 5.914 + 5.986 6.124 6.151 6.713 11.694 13.051 13.417 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.515 -0.978 -0.822 -0.684 -0.569 -0.528 + -0.478 -0.442 -0.426 -0.392 -0.296 + -- Virtual -- + 0.067 0.105 0.108 0.126 0.155 0.166 0.179 0.231 + 0.247 0.295 0.310 0.354 0.367 0.372 0.457 0.460 + 0.479 0.501 0.504 0.510 0.529 0.535 0.556 0.572 + 0.590 0.620 0.635 0.655 0.719 0.816 0.834 0.876 + 0.898 0.963 1.001 1.020 1.044 1.058 1.085 1.122 + 1.125 1.139 1.158 1.194 1.205 1.222 1.252 1.271 + 1.317 1.331 1.373 1.396 1.420 1.434 1.457 1.516 + 1.550 1.590 1.596 1.642 1.701 1.732 1.811 1.865 + 2.252 2.294 2.302 2.312 2.431 2.437 2.488 2.528 + 2.576 2.637 2.659 2.774 2.801 2.813 2.830 2.844 + 2.889 2.932 2.952 2.970 3.010 3.025 3.076 3.079 + 3.105 3.122 3.142 3.176 3.227 3.244 3.265 3.287 + 3.302 3.332 3.394 3.423 3.433 3.456 3.486 3.506 + 3.522 3.536 3.579 3.587 3.606 3.653 3.727 3.750 + 3.781 3.786 3.808 3.830 3.845 3.870 3.904 3.958 + 3.979 3.997 4.007 4.029 4.054 4.060 4.076 4.125 + 4.129 4.198 4.217 4.243 4.280 4.287 4.318 4.339 + 4.386 4.450 4.470 4.657 4.689 4.748 4.799 4.808 + 4.824 4.844 4.884 4.990 5.001 5.025 5.100 5.148 + 5.235 5.265 5.298 5.312 5.340 5.372 5.410 5.459 + 5.469 5.530 5.681 5.716 5.799 5.824 5.854 5.914 + 5.986 6.124 6.151 6.713 11.694 13.051 13.417 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.281935 0.000000 + 2 C -0.135318 0.000000 + 3 N -0.438030 0.000000 + 4 H 0.088929 0.000000 + 5 H 0.107776 0.000000 + 6 H 0.099048 0.000000 + 7 H 0.103799 0.000000 + 8 H 0.095473 0.000000 + 9 H 0.179449 0.000000 + 10 H 0.180809 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6044 Y 0.7901 Z 0.6972 + Tot 1.2148 + Quadrupole Moments (Debye-Ang) + XX -19.1286 XY -0.2760 YY -21.7274 + XZ -0.2998 YZ -1.7836 ZZ -20.3606 + Octopole Moments (Debye-Ang^2) + XXX -14.7586 XXY 2.0270 XYY -2.2027 + YYY 6.9338 XXZ 0.3670 XYZ 2.1380 + YYZ 2.4552 XZZ -3.8788 YZZ 1.3299 + ZZZ 2.4934 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.0745 XXXY -0.7427 XXYY -39.8735 + XYYY -5.0734 YYYY -62.2411 XXXZ 9.9609 + XXYZ -3.7797 XYYZ 0.6832 YYYZ -5.8874 + XXZZ -36.2723 XYZZ -1.2737 YYZZ -16.6523 + XZZZ 5.1071 YZZZ -3.1439 ZZZZ -41.4361 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000224 0.0094628 -0.0055329 -0.0001467 -0.0001015 0.0000224 + 2 -0.0010743 -0.0041951 0.0035236 -0.0000435 0.0000423 -0.0000070 + 3 0.0018896 -0.0085897 0.0055786 0.0000492 -0.0000003 0.0000533 + 7 8 9 10 + 1 -0.0043814 -0.0016521 0.0012152 0.0011366 + 2 0.0020050 0.0020783 -0.0019773 -0.0003520 + 3 0.0052857 -0.0006630 0.0001664 -0.0037699 + Max gradient component = 9.463E-03 + RMS gradient = 3.364E-03 + Gradient time: CPU 5.96 s wall 6.26 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3393606249 -0.2180638769 -0.2236343428 + 2 C 0.0111498904 0.4092663242 0.1547454778 + 3 N -1.1088687696 -0.5120484605 -0.0530031648 + 4 H 2.1625067100 0.4789496335 -0.0675310334 + 5 H 1.3280952736 -0.5266867840 -1.2677118469 + 6 H 1.5207245936 -1.1042389544 0.3847998114 + 7 H -0.1953494919 1.3250604556 -0.4015349724 + 8 H 0.0485814529 0.7528312033 1.1948564350 + 9 H -1.4066044192 -0.9751883292 0.7914345762 + 10 H -1.8955990116 -0.0814836789 -0.5120631995 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149335679 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -10.000 -10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.958634 0.036393 0.045023 0.071399 0.076353 0.083126 + 0.084075 0.104051 0.133074 0.159654 0.160001 0.165192 + 0.230039 0.326341 0.345176 0.347019 0.347841 0.348902 + 0.349970 0.369316 0.460581 0.466450 1.051583 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000005 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00064937 + Step Taken. Stepsize is 0.126582 + + Maximum Tolerance Cnvgd? + Gradient 0.002328 0.000300 NO + Displacement 0.059062 0.001200 NO + Energy change -0.000509 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.124401 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3334854992 -0.2128571801 -0.2254072261 + 2 C 0.0041046178 0.4081648869 0.1669225220 + 3 N -1.1044246682 -0.5191459925 -0.0462174680 + 4 H 2.1575455230 0.4839691458 -0.0705437136 + 5 H 1.3165960445 -0.5146145412 -1.2714038856 + 6 H 1.5216056878 -1.1035380375 0.3744510869 + 7 H -0.1705900343 1.3196256126 -0.4080132117 + 8 H 0.0529061831 0.7418606992 1.2096440245 + 9 H -1.4260023196 -0.9499004323 0.8050116326 + 10 H -1.8812296801 -0.1051666281 -0.5340860206 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9278245622 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518830 + N ( 3) 2.463601 1.460880 + H ( 4) 1.090241 2.167820 3.412811 + H ( 5) 1.088785 2.154748 2.713382 1.773818 + H ( 6) 1.090198 2.152004 2.722960 1.767093 1.760028 + H ( 7) 2.155015 1.091710 2.093806 2.496482 2.514280 3.057368 + H ( 8) 2.147264 1.095903 2.122909 2.476872 3.054708 2.502024 + H ( 9) 3.036407 2.072849 1.006753 3.957827 3.467394 2.982848 + H ( 10) 3.231296 2.075911 1.006390 4.107756 3.307170 3.660802 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.732218 + H ( 9) 2.863256 2.283189 + H ( 10) 2.229846 2.738418 1.647419 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000018 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17700 function pairs ( 22170 Cartesian) + Smallest overlap matrix eigenvalue = 8.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0906681149 3.49E-02 + 2 -134.9344026077 1.34E-02 + 3 -135.0970197975 4.02E-03 + 4 -135.1182018254 2.95E-03 + 5 -135.1494491347 2.66E-04 + 6 -135.1496994707 6.53E-05 + 7 -135.1497170849 1.39E-05 + 8 -135.1497179230 1.99E-06 + 9 -135.1497179403 8.23E-07 + 10 -135.1497179433 2.17E-07 + 11 -135.1497179436 3.34E-08 + 12 -135.1497179433 4.85E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.23 s wall 25.92 s + SCF energy in the final basis set = -135.1497179433 + Total energy in the final basis set = -135.1497179433 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.513 -0.980 -0.822 -0.683 -0.570 -0.528 + -0.478 -0.440 -0.425 -0.392 -0.297 + -- Virtual -- + 0.067 0.105 0.107 0.126 0.156 0.166 0.179 0.230 + 0.247 0.295 0.312 0.353 0.367 0.372 0.458 0.460 + 0.479 0.501 0.504 0.510 0.527 0.534 0.556 0.572 + 0.590 0.623 0.636 0.654 0.717 0.820 0.834 0.876 + 0.897 0.964 1.005 1.017 1.052 1.060 1.084 1.121 + 1.131 1.139 1.156 1.193 1.205 1.220 1.251 1.270 + 1.312 1.329 1.373 1.394 1.419 1.433 1.463 1.519 + 1.551 1.590 1.598 1.640 1.697 1.734 1.811 1.870 + 2.252 2.296 2.304 2.315 2.435 2.438 2.482 2.526 + 2.579 2.634 2.658 2.776 2.800 2.815 2.834 2.846 + 2.893 2.929 2.951 2.973 3.013 3.022 3.077 3.083 + 3.105 3.120 3.142 3.172 3.225 3.245 3.259 3.290 + 3.303 3.334 3.394 3.424 3.435 3.456 3.483 3.504 + 3.518 3.536 3.577 3.594 3.614 3.659 3.727 3.752 + 3.784 3.788 3.813 3.828 3.853 3.869 3.906 3.956 + 3.976 3.998 4.000 4.027 4.050 4.059 4.075 4.128 + 4.130 4.198 4.223 4.244 4.279 4.285 4.324 4.341 + 4.395 4.450 4.475 4.652 4.700 4.752 4.804 4.807 + 4.827 4.829 4.876 4.986 5.004 5.024 5.104 5.149 + 5.235 5.274 5.296 5.309 5.342 5.381 5.405 5.466 + 5.472 5.536 5.681 5.716 5.797 5.831 5.858 5.915 + 5.985 6.129 6.154 6.719 11.715 13.095 13.418 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.513 -0.980 -0.822 -0.683 -0.570 -0.528 + -0.478 -0.440 -0.425 -0.392 -0.297 + -- Virtual -- + 0.067 0.105 0.107 0.126 0.156 0.166 0.179 0.230 + 0.247 0.295 0.312 0.353 0.367 0.372 0.458 0.460 + 0.479 0.501 0.504 0.510 0.527 0.534 0.556 0.572 + 0.590 0.623 0.636 0.654 0.717 0.820 0.834 0.876 + 0.897 0.964 1.005 1.017 1.052 1.060 1.084 1.121 + 1.131 1.139 1.156 1.193 1.205 1.220 1.251 1.270 + 1.312 1.329 1.373 1.394 1.419 1.433 1.463 1.519 + 1.551 1.590 1.598 1.640 1.697 1.734 1.811 1.870 + 2.252 2.296 2.304 2.315 2.435 2.438 2.482 2.526 + 2.579 2.634 2.658 2.776 2.800 2.815 2.834 2.846 + 2.893 2.929 2.951 2.973 3.013 3.022 3.077 3.083 + 3.105 3.120 3.142 3.172 3.225 3.245 3.259 3.290 + 3.303 3.334 3.394 3.424 3.435 3.456 3.483 3.504 + 3.518 3.536 3.577 3.594 3.614 3.659 3.727 3.752 + 3.784 3.788 3.813 3.828 3.853 3.869 3.906 3.956 + 3.976 3.998 4.000 4.027 4.050 4.059 4.075 4.128 + 4.130 4.198 4.223 4.244 4.279 4.285 4.324 4.341 + 4.395 4.450 4.475 4.652 4.700 4.752 4.804 4.807 + 4.827 4.829 4.876 4.986 5.004 5.024 5.104 5.149 + 5.235 5.274 5.296 5.309 5.342 5.381 5.405 5.466 + 5.472 5.536 5.681 5.716 5.797 5.831 5.858 5.915 + 5.985 6.129 6.154 6.719 11.715 13.095 13.418 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.281757 0.000000 + 2 C -0.136535 0.000000 + 3 N -0.433614 0.000000 + 4 H 0.087848 0.000000 + 5 H 0.107092 0.000000 + 6 H 0.098243 0.000000 + 7 H 0.103439 0.000000 + 8 H 0.096223 0.000000 + 9 H 0.178667 0.000000 + 10 H 0.180393 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6511 Y 0.8106 Z 0.6664 + Tot 1.2349 + Quadrupole Moments (Debye-Ang) + XX -19.1465 XY -0.1862 YY -21.8885 + XZ -0.2643 YZ -1.7363 ZZ -20.2029 + Octopole Moments (Debye-Ang^2) + XXX -14.8374 XXY 1.8846 XYY -2.0514 + YYY 7.1196 XXZ 0.2930 XYZ 2.0672 + YYZ 2.2745 XZZ -4.0498 YZZ 1.3446 + ZZZ 2.3054 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.4291 XXXY -0.7536 XXYY -39.8093 + XYYY -5.4846 YYYY -62.5282 XXXZ 10.1203 + XXYZ -3.6901 XYYZ 0.8141 YYYZ -5.8351 + XXZZ -35.8926 XYZZ -1.2554 YYZZ -16.6997 + XZZZ 5.3724 YZZZ -3.1390 ZZZZ -41.5996 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010434 0.0022214 -0.0036119 0.0001117 0.0001809 -0.0002220 + 2 0.0005476 -0.0040519 0.0031170 -0.0001308 -0.0001055 0.0001494 + 3 0.0000945 -0.0044416 0.0049133 0.0000358 0.0000298 0.0001286 + 7 8 9 10 + 1 -0.0005864 -0.0001694 0.0014338 0.0016854 + 2 0.0014334 0.0009638 -0.0008310 -0.0010920 + 3 0.0023036 0.0004510 -0.0008966 -0.0026184 + Max gradient component = 4.913E-03 + RMS gradient = 1.939E-03 + Gradient time: CPU 5.95 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3334854992 -0.2128571801 -0.2254072261 + 2 C 0.0041046178 0.4081648869 0.1669225220 + 3 N -1.1044246682 -0.5191459925 -0.0462174680 + 4 H 2.1575455230 0.4839691458 -0.0705437136 + 5 H 1.3165960445 -0.5146145412 -1.2714038856 + 6 H 1.5216056878 -1.1035380375 0.3744510869 + 7 H -0.1705900343 1.3196256126 -0.4080132117 + 8 H 0.0529061831 0.7418606992 1.2096440245 + 9 H -1.4260023196 -0.9499004323 0.8050116326 + 10 H -1.8812296801 -0.1051666281 -0.5340860206 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149717943 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -10.000 -10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.946823 0.024848 0.045025 0.072391 0.077858 0.083186 + 0.084085 0.113261 0.135906 0.159807 0.160000 0.161386 + 0.166276 0.230812 0.328417 0.346665 0.347203 0.348120 + 0.349590 0.352330 0.370057 0.460890 0.472539 1.071593 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000055 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00009739 + Step Taken. Stepsize is 0.056279 + + Maximum Tolerance Cnvgd? + Gradient 0.001227 0.000300 NO + Displacement 0.029684 0.001200 NO + Energy change -0.000382 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.051288 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3344173365 -0.2119304164 -0.2255821901 + 2 C 0.0028203571 0.4068084183 0.1709129831 + 3 N -1.1027489829 -0.5239858263 -0.0446781331 + 4 H 2.1567316038 0.4871192801 -0.0716338857 + 5 H 1.3137559013 -0.5099408508 -1.2726373807 + 6 H 1.5277627190 -1.1046757949 0.3698228212 + 7 H -0.1684030417 1.3151420648 -0.4098905351 + 8 H 0.0535818666 0.7360348158 1.2137464537 + 9 H -1.4390569213 -0.9361102059 0.8109448426 + 10 H -1.8748639853 -0.1100639519 -0.5406472353 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9044806715 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520920 + N ( 3) 2.463714 1.461212 + H ( 4) 1.090216 2.169012 3.412810 + H ( 5) 1.088835 2.154720 2.710641 1.774020 + H ( 6) 1.090360 2.156293 2.725546 1.767568 1.759882 + H ( 7) 2.150439 1.091659 2.094940 2.491243 2.504407 3.056215 + H ( 8) 2.147288 1.094746 2.123296 2.477378 3.053293 2.504722 + H ( 9) 3.048112 2.071734 1.007492 3.966639 3.478637 3.004167 + H ( 10) 3.226318 2.073445 1.006717 4.102483 3.295908 3.660065 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738056 + H ( 9) 2.858870 2.277342 + H ( 10) 2.227177 2.740928 1.642888 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000018 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17700 function pairs ( 22170 Cartesian) + Smallest overlap matrix eigenvalue = 8.47E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0884096422 3.49E-02 + 2 -134.9341985279 1.34E-02 + 3 -135.0970624934 4.03E-03 + 4 -135.1182451630 2.95E-03 + 5 -135.1495186247 2.68E-04 + 6 -135.1497724573 6.54E-05 + 7 -135.1497901358 1.39E-05 + 8 -135.1497909776 1.97E-06 + 9 -135.1497909948 8.20E-07 + 10 -135.1497909977 2.17E-07 + 11 -135.1497909980 3.35E-08 + 12 -135.1497909977 4.87E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.99 s wall 26.28 s + SCF energy in the final basis set = -135.1497909977 + Total energy in the final basis set = -135.1497909977 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.513 -0.980 -0.822 -0.683 -0.570 -0.528 + -0.477 -0.440 -0.425 -0.393 -0.298 + -- Virtual -- + 0.067 0.105 0.107 0.126 0.156 0.166 0.180 0.230 + 0.247 0.295 0.313 0.353 0.367 0.372 0.458 0.460 + 0.480 0.501 0.504 0.509 0.526 0.534 0.555 0.571 + 0.590 0.623 0.636 0.654 0.716 0.820 0.835 0.877 + 0.897 0.964 1.006 1.016 1.055 1.059 1.085 1.120 + 1.131 1.138 1.156 1.190 1.205 1.218 1.250 1.270 + 1.310 1.329 1.373 1.391 1.419 1.432 1.464 1.521 + 1.551 1.590 1.600 1.638 1.695 1.734 1.810 1.870 + 2.250 2.295 2.303 2.314 2.432 2.440 2.478 2.524 + 2.579 2.633 2.656 2.778 2.798 2.816 2.835 2.846 + 2.894 2.927 2.950 2.975 3.012 3.021 3.077 3.085 + 3.104 3.120 3.142 3.171 3.222 3.245 3.258 3.291 + 3.304 3.334 3.393 3.424 3.436 3.455 3.482 3.503 + 3.514 3.533 3.577 3.593 3.617 3.661 3.725 3.749 + 3.782 3.789 3.813 3.826 3.856 3.868 3.905 3.955 + 3.976 3.997 4.000 4.024 4.048 4.058 4.074 4.126 + 4.131 4.195 4.226 4.242 4.270 4.284 4.324 4.342 + 4.401 4.448 4.477 4.650 4.705 4.754 4.805 4.809 + 4.826 4.829 4.870 4.984 5.002 5.023 5.108 5.149 + 5.237 5.276 5.294 5.308 5.341 5.383 5.403 5.466 + 5.474 5.538 5.676 5.713 5.796 5.831 5.856 5.912 + 5.977 6.125 6.153 6.721 11.713 13.090 13.406 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.513 -0.980 -0.822 -0.683 -0.570 -0.528 + -0.477 -0.440 -0.425 -0.393 -0.298 + -- Virtual -- + 0.067 0.105 0.107 0.126 0.156 0.166 0.180 0.230 + 0.247 0.295 0.313 0.353 0.367 0.372 0.458 0.460 + 0.480 0.501 0.504 0.509 0.526 0.534 0.555 0.571 + 0.590 0.623 0.636 0.654 0.716 0.820 0.835 0.877 + 0.897 0.964 1.006 1.016 1.055 1.059 1.085 1.120 + 1.131 1.138 1.156 1.190 1.205 1.218 1.250 1.270 + 1.310 1.329 1.373 1.391 1.419 1.432 1.464 1.521 + 1.551 1.590 1.600 1.638 1.695 1.734 1.810 1.870 + 2.250 2.295 2.303 2.314 2.432 2.440 2.478 2.524 + 2.579 2.633 2.656 2.778 2.798 2.816 2.835 2.846 + 2.894 2.927 2.950 2.975 3.012 3.021 3.077 3.085 + 3.104 3.120 3.142 3.171 3.222 3.245 3.258 3.291 + 3.304 3.334 3.393 3.424 3.436 3.455 3.482 3.503 + 3.514 3.533 3.577 3.593 3.617 3.661 3.725 3.749 + 3.782 3.789 3.813 3.826 3.856 3.868 3.905 3.955 + 3.976 3.997 4.000 4.024 4.048 4.058 4.074 4.126 + 4.131 4.195 4.226 4.242 4.270 4.284 4.324 4.342 + 4.401 4.448 4.477 4.650 4.705 4.754 4.805 4.809 + 4.826 4.829 4.870 4.984 5.002 5.023 5.108 5.149 + 5.237 5.276 5.294 5.308 5.341 5.383 5.403 5.466 + 5.474 5.538 5.676 5.713 5.796 5.831 5.856 5.912 + 5.977 6.125 6.153 6.721 11.713 13.090 13.406 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.281886 0.000000 + 2 C -0.137630 0.000000 + 3 N -0.431033 0.000000 + 4 H 0.087682 0.000000 + 5 H 0.106882 0.000000 + 6 H 0.098483 0.000000 + 7 H 0.103247 0.000000 + 8 H 0.096998 0.000000 + 9 H 0.177775 0.000000 + 10 H 0.179481 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6637 Y 0.8357 Z 0.6634 + Tot 1.2565 + Quadrupole Moments (Debye-Ang) + XX -19.1386 XY -0.1955 YY -21.9704 + XZ -0.2679 YZ -1.7143 ZZ -20.1506 + Octopole Moments (Debye-Ang^2) + XXX -14.9030 XXY 1.8864 XYY -1.9742 + YYY 7.2864 XXZ 0.3357 XYZ 2.0458 + YYZ 2.2113 XZZ -4.1284 YZZ 1.3821 + ZZZ 2.2636 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.6289 XXXY -0.8121 XXYY -39.8616 + XYYY -5.7073 YYYY -62.6966 XXXZ 10.0860 + XXYZ -3.6915 XYYZ 0.8819 YYYZ -5.7940 + XXZZ -35.8318 XYZZ -1.2547 YYZZ -16.7340 + XZZZ 5.4487 YZZZ -3.1307 ZZZZ -41.6287 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004270 0.0003325 -0.0024718 0.0000634 0.0000606 -0.0000228 + 2 0.0004534 -0.0027401 0.0029441 -0.0001116 -0.0001089 -0.0000264 + 3 -0.0001578 -0.0027748 0.0039026 0.0000645 0.0000038 0.0000782 + 7 8 9 10 + 1 -0.0001663 0.0001852 0.0009327 0.0015134 + 2 0.0010018 0.0003550 -0.0006894 -0.0010778 + 3 0.0014163 0.0002486 -0.0006263 -0.0021552 + Max gradient component = 3.903E-03 + RMS gradient = 1.401E-03 + Gradient time: CPU 5.87 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3344173365 -0.2119304164 -0.2255821901 + 2 C 0.0028203571 0.4068084183 0.1709129831 + 3 N -1.1027489829 -0.5239858263 -0.0446781331 + 4 H 2.1567316038 0.4871192801 -0.0716338857 + 5 H 1.3137559013 -0.5099408508 -1.2726373807 + 6 H 1.5277627190 -1.1046757949 0.3698228212 + 7 H -0.1684030417 1.3151420648 -0.4098905351 + 8 H 0.0535818666 0.7360348158 1.2137464537 + 9 H -1.4390569213 -0.9361102059 0.8109448426 + 10 H -1.8748639853 -0.1100639519 -0.5406472353 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149790998 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -10.000 -10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012661 0.045029 0.072481 0.080524 0.083038 0.084081 + 0.111385 0.134568 0.159435 0.159991 0.160000 0.163108 + 0.165260 0.230425 0.323771 0.341790 0.347062 0.348084 + 0.348499 0.349865 0.377672 0.461188 0.463464 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00009985 + Step Taken. Stepsize is 0.079307 + + Maximum Tolerance Cnvgd? + Gradient 0.001221 0.000300 NO + Displacement 0.041482 0.001200 NO + Energy change -0.000073 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.067709 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3371050664 -0.2111432427 -0.2261772394 + 2 C 0.0029495124 0.4038551406 0.1742248346 + 3 N -1.1000157633 -0.5330559953 -0.0442643680 + 4 H 2.1567800217 0.4910420937 -0.0727817233 + 5 H 1.3130271553 -0.5042747528 -1.2745575751 + 6 H 1.5350386051 -1.1059709404 0.3643675819 + 7 H -0.1709335885 1.3087487887 -0.4105942969 + 8 H 0.0525476416 0.7274750635 1.2173800489 + 9 H -1.4559073517 -0.9151184880 0.8187971873 + 10 H -1.8665944459 -0.1131601345 -0.5460367094 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8575971033 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522667 + N ( 3) 2.465011 1.463582 + H ( 4) 1.090166 2.169700 3.414134 + H ( 5) 1.088856 2.154060 2.708731 1.773933 + H ( 6) 1.090247 2.159404 2.727402 1.768647 1.759944 + H ( 7) 2.149014 1.091367 2.095146 2.490183 2.497124 3.056432 + H ( 8) 2.148243 1.093326 2.123461 2.479559 3.052175 2.507376 + H ( 9) 3.064061 2.069644 1.008715 3.977903 3.495415 3.031285 + H ( 10) 3.221118 2.069124 1.007835 4.095921 3.285378 3.658636 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743021 + H ( 9) 2.847481 2.265484 + H ( 10) 2.217078 2.738506 1.635412 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000017 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17700 function pairs ( 22170 Cartesian) + Smallest overlap matrix eigenvalue = 8.39E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0842983106 3.49E-02 + 2 -134.9338016585 1.34E-02 + 3 -135.0970965548 4.03E-03 + 4 -135.1182543827 2.96E-03 + 5 -135.1495766701 2.72E-04 + 6 -135.1498379427 6.58E-05 + 7 -135.1498558327 1.40E-05 + 8 -135.1498566839 1.98E-06 + 9 -135.1498567011 8.29E-07 + 10 -135.1498567041 2.17E-07 + 11 -135.1498567043 3.34E-08 + 12 -135.1498567041 4.90E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.88 s wall 25.92 s + SCF energy in the final basis set = -135.1498567041 + Total energy in the final basis set = -135.1498567041 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.513 -0.980 -0.821 -0.683 -0.569 -0.528 + -0.477 -0.439 -0.425 -0.393 -0.299 + -- Virtual -- + 0.066 0.105 0.107 0.126 0.156 0.166 0.180 0.229 + 0.246 0.295 0.313 0.352 0.366 0.372 0.457 0.460 + 0.481 0.499 0.504 0.509 0.523 0.533 0.555 0.570 + 0.591 0.623 0.635 0.652 0.716 0.820 0.835 0.880 + 0.896 0.965 1.007 1.016 1.056 1.059 1.085 1.118 + 1.131 1.137 1.156 1.187 1.205 1.216 1.250 1.271 + 1.308 1.328 1.371 1.387 1.418 1.431 1.464 1.524 + 1.552 1.591 1.602 1.637 1.693 1.733 1.809 1.869 + 2.246 2.294 2.303 2.312 2.429 2.441 2.472 2.523 + 2.579 2.635 2.655 2.780 2.797 2.817 2.836 2.844 + 2.896 2.926 2.950 2.978 3.011 3.020 3.079 3.086 + 3.102 3.122 3.143 3.170 3.214 3.244 3.258 3.292 + 3.306 3.333 3.388 3.424 3.436 3.453 3.481 3.503 + 3.508 3.528 3.579 3.590 3.621 3.663 3.721 3.744 + 3.780 3.789 3.813 3.823 3.858 3.867 3.903 3.955 + 3.977 3.997 4.001 4.020 4.045 4.057 4.072 4.122 + 4.132 4.192 4.229 4.240 4.253 4.284 4.322 4.346 + 4.412 4.442 4.480 4.646 4.712 4.757 4.806 4.810 + 4.827 4.830 4.862 4.981 4.999 5.021 5.117 5.147 + 5.241 5.279 5.293 5.307 5.342 5.383 5.400 5.465 + 5.476 5.541 5.667 5.710 5.796 5.832 5.851 5.907 + 5.962 6.118 6.152 6.724 11.703 13.068 13.394 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.513 -0.980 -0.821 -0.683 -0.569 -0.528 + -0.477 -0.439 -0.425 -0.393 -0.299 + -- Virtual -- + 0.066 0.105 0.107 0.126 0.156 0.166 0.180 0.229 + 0.246 0.295 0.313 0.352 0.366 0.372 0.457 0.460 + 0.481 0.499 0.504 0.509 0.523 0.533 0.555 0.570 + 0.591 0.623 0.635 0.652 0.716 0.820 0.835 0.880 + 0.896 0.965 1.007 1.016 1.056 1.059 1.085 1.118 + 1.131 1.137 1.156 1.187 1.205 1.216 1.250 1.271 + 1.308 1.328 1.371 1.387 1.418 1.431 1.464 1.524 + 1.552 1.591 1.602 1.637 1.693 1.733 1.809 1.869 + 2.246 2.294 2.303 2.312 2.429 2.441 2.472 2.523 + 2.579 2.635 2.655 2.780 2.797 2.817 2.836 2.844 + 2.896 2.926 2.950 2.978 3.011 3.020 3.079 3.086 + 3.102 3.122 3.143 3.170 3.214 3.244 3.258 3.292 + 3.306 3.333 3.388 3.424 3.436 3.453 3.481 3.503 + 3.508 3.528 3.579 3.590 3.621 3.663 3.721 3.744 + 3.780 3.789 3.813 3.823 3.858 3.867 3.903 3.955 + 3.977 3.997 4.001 4.020 4.045 4.057 4.072 4.122 + 4.132 4.192 4.229 4.240 4.253 4.284 4.322 4.346 + 4.412 4.442 4.480 4.646 4.712 4.757 4.806 4.810 + 4.827 4.830 4.862 4.981 4.999 5.021 5.117 5.147 + 5.241 5.279 5.293 5.307 5.342 5.383 5.400 5.465 + 5.476 5.541 5.667 5.710 5.796 5.832 5.851 5.907 + 5.962 6.118 6.152 6.724 11.703 13.068 13.394 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.281909 0.000000 + 2 C -0.139484 0.000000 + 3 N -0.426925 0.000000 + 4 H 0.087682 0.000000 + 5 H 0.106785 0.000000 + 6 H 0.099114 0.000000 + 7 H 0.102920 0.000000 + 8 H 0.097957 0.000000 + 9 H 0.176116 0.000000 + 10 H 0.177743 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6711 Y 0.8846 Z 0.6678 + Tot 1.2957 + Quadrupole Moments (Debye-Ang) + XX -19.1194 XY -0.2491 YY -22.0940 + XZ -0.2943 YZ -1.6835 ZZ -20.0947 + Octopole Moments (Debye-Ang^2) + XXX -14.9918 XXY 1.9702 XYY -1.8562 + YYY 7.6063 XXZ 0.4376 XYZ 2.0197 + YYZ 2.1517 XZZ -4.2211 YZZ 1.4578 + ZZZ 2.2630 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.9730 XXXY -0.9902 XXYY -39.9979 + XYYY -6.0804 YYYY -62.9847 XXXZ 9.9526 + XXYZ -3.6995 XYYZ 0.9796 YYYZ -5.7303 + XXZZ -35.7847 XYZZ -1.2867 YYZZ -16.7977 + XZZZ 5.5084 YZZZ -3.1199 ZZZZ -41.6386 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004144 -0.0004512 -0.0011903 -0.0000133 -0.0000920 0.0000759 + 2 -0.0000078 -0.0009852 0.0021239 -0.0000257 -0.0000421 -0.0001096 + 3 -0.0002129 -0.0011843 0.0025254 0.0000444 -0.0000210 -0.0000195 + 7 8 9 10 + 1 -0.0003109 0.0002625 0.0003094 0.0009955 + 2 0.0004011 -0.0002553 -0.0003962 -0.0007031 + 3 0.0007368 -0.0000766 -0.0002003 -0.0015920 + Max gradient component = 2.525E-03 + RMS gradient = 8.243E-04 + Gradient time: CPU 5.96 s wall 6.53 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3371050664 -0.2111432427 -0.2261772394 + 2 C 0.0029495124 0.4038551406 0.1742248346 + 3 N -1.1000157633 -0.5330559953 -0.0442643680 + 4 H 2.1567800217 0.4910420937 -0.0727817233 + 5 H 1.3130271553 -0.5042747528 -1.2745575751 + 6 H 1.5350386051 -1.1059709404 0.3643675819 + 7 H -0.1709335885 1.3087487887 -0.4105942969 + 8 H 0.0525476416 0.7274750635 1.2173800489 + 9 H -1.4559073517 -0.9151184880 0.8187971873 + 10 H -1.8665944459 -0.1131601345 -0.5460367094 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149856704 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -10.000 -10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.009435 0.045035 0.070883 0.078224 0.083287 0.084087 + 0.102951 0.134307 0.159501 0.159997 0.160069 0.163660 + 0.165596 0.230486 0.326412 0.341577 0.347083 0.348060 + 0.348380 0.349821 0.380849 0.461876 0.463182 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003229 + Step Taken. Stepsize is 0.045704 + + Maximum Tolerance Cnvgd? + Gradient 0.000949 0.000300 NO + Displacement 0.021746 0.001200 NO + Energy change -0.000066 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.035621 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3385297266 -0.2107042999 -0.2268207906 + 2 C 0.0038938045 0.4018699824 0.1745271576 + 3 N -1.0982130976 -0.5396760963 -0.0450259767 + 4 H 2.1572953521 0.4923704423 -0.0728802400 + 5 H 1.3144453332 -0.5014257661 -1.2758569529 + 6 H 1.5370783107 -1.1064550759 0.3617858171 + 7 H -0.1736989838 1.3063920962 -0.4096131108 + 8 H 0.0510119221 0.7232560419 1.2181907993 + 9 H -1.4635960398 -0.9029838688 0.8229386385 + 10 H -1.8627494748 -0.1142459228 -0.5468876009 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8303034705 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522360 + N ( 3) 2.465560 1.466067 + H ( 4) 1.090133 2.169456 3.415294 + H ( 5) 1.088842 2.153393 2.708750 1.773466 + H ( 6) 1.090068 2.158881 2.726077 1.769137 1.759972 + H ( 7) 2.149844 1.091292 2.096573 2.491898 2.496629 3.056738 + H ( 8) 2.148963 1.093043 2.124013 2.481250 3.052275 2.507921 + H ( 9) 3.071344 2.067996 1.009386 3.982507 3.504812 3.042714 + H ( 10) 3.218685 2.066681 1.008648 4.093095 3.282662 3.656364 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743642 + H ( 9) 2.839782 2.257192 + H ( 10) 2.211323 2.734848 1.630293 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000017 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17700 function pairs ( 22170 Cartesian) + Smallest overlap matrix eigenvalue = 8.33E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0818946818 3.48E-02 + 2 -134.9335115976 1.34E-02 + 3 -135.0970784524 4.03E-03 + 4 -135.1182262080 2.96E-03 + 5 -135.1495914053 2.74E-04 + 6 -135.1498576303 6.62E-05 + 7 -135.1498757306 1.40E-05 + 8 -135.1498765906 1.99E-06 + 9 -135.1498766079 8.40E-07 + 10 -135.1498766110 2.15E-07 + 11 -135.1498766112 3.33E-08 + 12 -135.1498766109 4.94E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.90 s wall 25.61 s + SCF energy in the final basis set = -135.1498766109 + Total energy in the final basis set = -135.1498766109 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.514 -0.980 -0.822 -0.683 -0.569 -0.528 + -0.477 -0.439 -0.425 -0.393 -0.300 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.156 0.165 0.181 0.229 + 0.246 0.295 0.313 0.352 0.366 0.371 0.456 0.460 + 0.482 0.497 0.504 0.509 0.522 0.533 0.555 0.570 + 0.591 0.623 0.634 0.652 0.716 0.819 0.836 0.881 + 0.896 0.966 1.007 1.016 1.054 1.060 1.086 1.116 + 1.130 1.137 1.156 1.185 1.204 1.215 1.250 1.272 + 1.307 1.327 1.370 1.385 1.418 1.430 1.464 1.526 + 1.552 1.592 1.602 1.636 1.692 1.731 1.809 1.867 + 2.242 2.293 2.302 2.311 2.427 2.442 2.469 2.523 + 2.579 2.637 2.654 2.781 2.796 2.817 2.835 2.842 + 2.896 2.925 2.949 2.980 3.010 3.019 3.080 3.085 + 3.101 3.123 3.145 3.169 3.209 3.245 3.258 3.294 + 3.308 3.332 3.384 3.424 3.435 3.451 3.481 3.502 + 3.504 3.524 3.581 3.587 3.622 3.664 3.719 3.740 + 3.779 3.789 3.813 3.821 3.858 3.867 3.901 3.955 + 3.978 3.997 4.002 4.018 4.043 4.057 4.072 4.119 + 4.133 4.190 4.231 4.239 4.242 4.284 4.320 4.349 + 4.419 4.440 4.481 4.642 4.715 4.760 4.807 4.811 + 4.827 4.831 4.857 4.979 4.997 5.020 5.122 5.146 + 5.244 5.280 5.292 5.307 5.342 5.382 5.399 5.465 + 5.478 5.545 5.661 5.707 5.797 5.833 5.849 5.904 + 5.950 6.113 6.151 6.727 11.692 13.045 13.393 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.514 -0.980 -0.822 -0.683 -0.569 -0.528 + -0.477 -0.439 -0.425 -0.393 -0.300 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.156 0.165 0.181 0.229 + 0.246 0.295 0.313 0.352 0.366 0.371 0.456 0.460 + 0.482 0.497 0.504 0.509 0.522 0.533 0.555 0.570 + 0.591 0.623 0.634 0.652 0.716 0.819 0.836 0.881 + 0.896 0.966 1.007 1.016 1.054 1.060 1.086 1.116 + 1.130 1.137 1.156 1.185 1.204 1.215 1.250 1.272 + 1.307 1.327 1.370 1.385 1.418 1.430 1.464 1.526 + 1.552 1.592 1.602 1.636 1.692 1.731 1.809 1.867 + 2.242 2.293 2.302 2.311 2.427 2.442 2.469 2.523 + 2.579 2.637 2.654 2.781 2.796 2.817 2.835 2.842 + 2.896 2.925 2.949 2.980 3.010 3.019 3.080 3.085 + 3.101 3.123 3.145 3.169 3.209 3.245 3.258 3.294 + 3.308 3.332 3.384 3.424 3.435 3.451 3.481 3.502 + 3.504 3.524 3.581 3.587 3.622 3.664 3.719 3.740 + 3.779 3.789 3.813 3.821 3.858 3.867 3.901 3.955 + 3.978 3.997 4.002 4.018 4.043 4.057 4.072 4.119 + 4.133 4.190 4.231 4.239 4.242 4.284 4.320 4.349 + 4.419 4.440 4.481 4.642 4.715 4.760 4.807 4.811 + 4.827 4.831 4.857 4.979 4.997 5.020 5.122 5.146 + 5.244 5.280 5.292 5.307 5.342 5.382 5.399 5.465 + 5.478 5.545 5.661 5.707 5.797 5.833 5.849 5.904 + 5.950 6.113 6.151 6.727 11.692 13.045 13.393 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.281807 0.000000 + 2 C -0.140628 0.000000 + 3 N -0.424431 0.000000 + 4 H 0.087782 0.000000 + 5 H 0.106868 0.000000 + 6 H 0.099553 0.000000 + 7 H 0.102759 0.000000 + 8 H 0.098296 0.000000 + 9 H 0.175033 0.000000 + 10 H 0.176576 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6696 Y 0.9182 Z 0.6742 + Tot 1.3214 + Quadrupole Moments (Debye-Ang) + XX -19.1040 XY -0.2951 YY -22.1658 + XZ -0.3201 YZ -1.6649 ZZ -20.0744 + Octopole Moments (Debye-Ang^2) + XXX -15.0271 XXY 2.0513 XYY -1.7832 + YYY 7.8317 XXZ 0.5102 XYZ 2.0051 + YYZ 2.1370 XZZ -4.2574 YZZ 1.5097 + ZZZ 2.2967 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.0730 XXXY -1.1541 XXYY -40.1016 + XYYY -6.3342 YYYY -63.2043 XXXZ 9.8398 + XXYZ -3.6974 XYYZ 1.0311 YYYZ -5.6962 + XXZZ -35.7600 XYZZ -1.3274 YYZZ -16.8467 + XZZZ 5.5145 YZZZ -3.1159 ZZZZ -41.6307 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004771 0.0001738 -0.0007824 -0.0000324 -0.0001073 0.0000317 + 2 -0.0001863 -0.0003483 0.0011379 -0.0000011 0.0000155 -0.0000681 + 3 -0.0001135 -0.0009351 0.0017393 -0.0000028 -0.0000183 -0.0000583 + 7 8 9 10 + 1 -0.0005317 0.0001271 0.0000001 0.0006439 + 2 0.0002788 -0.0003099 -0.0001198 -0.0003988 + 3 0.0006896 -0.0000919 0.0000082 -0.0012171 + Max gradient component = 1.739E-03 + RMS gradient = 5.562E-04 + Gradient time: CPU 5.96 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3385297266 -0.2107042999 -0.2268207906 + 2 C 0.0038938045 0.4018699824 0.1745271576 + 3 N -1.0982130976 -0.5396760963 -0.0450259767 + 4 H 2.1572953521 0.4923704423 -0.0728802400 + 5 H 1.3144453332 -0.5014257661 -1.2758569529 + 6 H 1.5370783107 -1.1064550759 0.3617858171 + 7 H -0.1736989838 1.3063920962 -0.4096131108 + 8 H 0.0510119221 0.7232560419 1.2181907993 + 9 H -1.4635960398 -0.9029838688 0.8229386385 + 10 H -1.8627494748 -0.1142459228 -0.5468876009 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149876611 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -10.000 -10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.009535 0.045003 0.059673 0.074932 0.083128 0.084084 + 0.102781 0.134623 0.159585 0.160001 0.160266 0.161802 + 0.165462 0.231118 0.327975 0.342750 0.347139 0.347889 + 0.348236 0.349763 0.362420 0.461366 0.464542 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000531 + Step Taken. Stepsize is 0.011669 + + Maximum Tolerance Cnvgd? + Gradient 0.000478 0.000300 NO + Displacement 0.006632 0.001200 NO + Energy change -0.000020 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.008295 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3385362387 -0.2105676447 -0.2271179150 + 2 C 0.0043966639 0.4014226457 0.1737429363 + 3 N -1.0976438834 -0.5417069902 -0.0457067466 + 4 H 2.1575811433 0.4920228175 -0.0724222865 + 5 H 1.3156764273 -0.5009924867 -1.2762722191 + 6 H 1.5362013575 -1.1065103000 0.3614133876 + 7 H -0.1745817196 1.3068683377 -0.4086505244 + 8 H 0.0503181856 0.7229766043 1.2176383166 + 9 H -1.4639757521 -0.9006357790 0.8237840251 + 10 H -1.8625118081 -0.1144796717 -0.5460512335 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8273917738 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521562 + N ( 3) 2.465266 1.467019 + H ( 4) 1.090137 2.169103 3.415524 + H ( 5) 1.088850 2.153219 2.709255 1.773172 + H ( 6) 1.090025 2.157663 2.724315 1.769077 1.759914 + H ( 7) 2.150603 1.091351 2.097857 2.493192 2.498399 3.056824 + H ( 8) 2.149030 1.093263 2.124449 2.481563 3.052674 2.507587 + H ( 9) 3.071590 2.067372 1.009477 3.982255 3.506625 3.042570 + H ( 10) 3.218332 2.066303 1.008906 4.093082 3.283823 3.654979 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742505 + H ( 9) 2.838046 2.254845 + H ( 10) 2.210931 2.733286 1.628902 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000017 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17700 function pairs ( 22170 Cartesian) + Smallest overlap matrix eigenvalue = 8.32E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0815609726 3.48E-02 + 2 -134.9334310906 1.34E-02 + 3 -135.0970555349 4.03E-03 + 4 -135.1182087716 2.96E-03 + 5 -135.1495935141 2.75E-04 + 6 -135.1498607400 6.64E-05 + 7 -135.1498789247 1.41E-05 + 8 -135.1498797883 2.00E-06 + 9 -135.1498798056 8.43E-07 + 10 -135.1498798087 2.15E-07 + 11 -135.1498798089 3.33E-08 + 12 -135.1498798087 4.95E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.89 s wall 25.78 s + SCF energy in the final basis set = -135.1498798087 + Total energy in the final basis set = -135.1498798087 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.514 -0.980 -0.822 -0.683 -0.568 -0.528 + -0.477 -0.439 -0.425 -0.393 -0.301 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.155 0.165 0.181 0.229 + 0.246 0.294 0.313 0.352 0.366 0.371 0.456 0.460 + 0.482 0.497 0.504 0.509 0.522 0.533 0.555 0.570 + 0.591 0.623 0.634 0.651 0.716 0.819 0.836 0.882 + 0.896 0.966 1.006 1.016 1.054 1.061 1.086 1.116 + 1.130 1.137 1.157 1.185 1.204 1.214 1.250 1.272 + 1.307 1.327 1.370 1.384 1.418 1.430 1.464 1.527 + 1.552 1.592 1.602 1.636 1.692 1.731 1.810 1.866 + 2.241 2.293 2.302 2.310 2.427 2.442 2.469 2.524 + 2.578 2.638 2.654 2.782 2.796 2.817 2.835 2.841 + 2.896 2.925 2.949 2.981 3.010 3.019 3.080 3.085 + 3.100 3.123 3.145 3.169 3.208 3.245 3.259 3.294 + 3.308 3.332 3.383 3.424 3.435 3.451 3.481 3.503 + 3.504 3.524 3.581 3.586 3.622 3.664 3.718 3.739 + 3.779 3.790 3.813 3.821 3.858 3.867 3.901 3.955 + 3.978 3.997 4.003 4.017 4.043 4.057 4.072 4.119 + 4.133 4.190 4.231 4.239 4.240 4.284 4.319 4.350 + 4.421 4.439 4.481 4.640 4.716 4.760 4.806 4.811 + 4.827 4.831 4.856 4.978 4.997 5.019 5.123 5.146 + 5.245 5.280 5.293 5.308 5.342 5.382 5.399 5.465 + 5.478 5.546 5.660 5.706 5.798 5.833 5.848 5.903 + 5.947 6.111 6.150 6.728 11.688 13.036 13.395 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.514 -0.980 -0.822 -0.683 -0.568 -0.528 + -0.477 -0.439 -0.425 -0.393 -0.301 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.155 0.165 0.181 0.229 + 0.246 0.294 0.313 0.352 0.366 0.371 0.456 0.460 + 0.482 0.497 0.504 0.509 0.522 0.533 0.555 0.570 + 0.591 0.623 0.634 0.651 0.716 0.819 0.836 0.882 + 0.896 0.966 1.006 1.016 1.054 1.061 1.086 1.116 + 1.130 1.137 1.157 1.185 1.204 1.214 1.250 1.272 + 1.307 1.327 1.370 1.384 1.418 1.430 1.464 1.527 + 1.552 1.592 1.602 1.636 1.692 1.731 1.810 1.866 + 2.241 2.293 2.302 2.310 2.427 2.442 2.469 2.524 + 2.578 2.638 2.654 2.782 2.796 2.817 2.835 2.841 + 2.896 2.925 2.949 2.981 3.010 3.019 3.080 3.085 + 3.100 3.123 3.145 3.169 3.208 3.245 3.259 3.294 + 3.308 3.332 3.383 3.424 3.435 3.451 3.481 3.503 + 3.504 3.524 3.581 3.586 3.622 3.664 3.718 3.739 + 3.779 3.790 3.813 3.821 3.858 3.867 3.901 3.955 + 3.978 3.997 4.003 4.017 4.043 4.057 4.072 4.119 + 4.133 4.190 4.231 4.239 4.240 4.284 4.319 4.350 + 4.421 4.439 4.481 4.640 4.716 4.760 4.806 4.811 + 4.827 4.831 4.856 4.978 4.997 5.019 5.123 5.146 + 5.245 5.280 5.293 5.308 5.342 5.382 5.399 5.465 + 5.478 5.546 5.660 5.706 5.798 5.833 5.848 5.903 + 5.947 6.111 6.150 6.728 11.688 13.036 13.395 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.281715 0.000000 + 2 C -0.140907 0.000000 + 3 N -0.423855 0.000000 + 4 H 0.087822 0.000000 + 5 H 0.106953 0.000000 + 6 H 0.099653 0.000000 + 7 H 0.102752 0.000000 + 8 H 0.098254 0.000000 + 9 H 0.174768 0.000000 + 10 H 0.176275 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6672 Y 0.9272 Z 0.6777 + Tot 1.3282 + Quadrupole Moments (Debye-Ang) + XX -19.0986 XY -0.3098 YY -22.1802 + XZ -0.3304 YZ -1.6607 ZZ -20.0757 + Octopole Moments (Debye-Ang^2) + XXX -15.0254 XXY 2.0787 XYY -1.7662 + YYY 7.8965 XXZ 0.5309 XYZ 2.0031 + YYZ 2.1451 XZZ -4.2569 YZZ 1.5225 + ZZZ 2.3220 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.0151 XXXY -1.2155 XXYY -40.1306 + XYYY -6.4049 YYYY -63.2807 XXXZ 9.8018 + XXYZ -3.6922 XYYZ 1.0374 YYYZ -5.6916 + XXZZ -35.7488 XYZZ -1.3450 YYZZ -16.8630 + XZZZ 5.5005 YZZZ -3.1175 ZZZZ -41.6222 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001759 0.0007689 -0.0008099 -0.0000141 -0.0000587 -0.0000070 + 2 -0.0001223 -0.0004589 0.0006720 -0.0000182 0.0000201 -0.0000354 + 3 -0.0000314 -0.0012284 0.0016237 -0.0000216 -0.0000202 -0.0000506 + 7 8 9 10 + 1 -0.0005907 0.0000344 -0.0000340 0.0005350 + 2 0.0003996 -0.0001514 0.0000048 -0.0003103 + 3 0.0008636 -0.0000115 0.0000063 -0.0011299 + Max gradient component = 1.624E-03 + RMS gradient = 5.492E-04 + Gradient time: CPU 5.90 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3385362387 -0.2105676447 -0.2271179150 + 2 C 0.0043966639 0.4014226457 0.1737429363 + 3 N -1.0976438834 -0.5417069902 -0.0457067466 + 4 H 2.1575811433 0.4920228175 -0.0724222865 + 5 H 1.3156764273 -0.5009924867 -1.2762722191 + 6 H 1.5362013575 -1.1065103000 0.3614133876 + 7 H -0.1745817196 1.3068683377 -0.4086505244 + 8 H 0.0503181856 0.7229766043 1.2176383166 + 9 H -1.4639757521 -0.9006357790 0.8237840251 + 10 H -1.8625118081 -0.1144796717 -0.5460512335 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149879809 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -10.000 -10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010716 0.042709 0.048558 0.074348 0.082924 0.084083 + 0.104955 0.134468 0.157363 0.159643 0.160002 0.161024 + 0.165336 0.229914 0.317648 0.341560 0.346796 0.347720 + 0.348191 0.349822 0.353279 0.461227 0.463219 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003900 + + Maximum Tolerance Cnvgd? + Gradient 0.000109 0.000300 YES + Displacement 0.001626 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004087 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3383192619 -0.2105407597 -0.2271962393 + 2 C 0.0044618871 0.4014661376 0.1732260751 + 3 N -1.0976185838 -0.5417999226 -0.0459471545 + 4 H 2.1576777701 0.4916041700 -0.0720417337 + 5 H 1.3162204631 -0.5011538192 -1.2763238981 + 6 H 1.5353787783 -1.1064963488 0.3615503353 + 7 H -0.1746639886 1.3074967868 -0.4083010026 + 8 H 0.0502292520 0.7235006902 1.2171366604 + 9 H -1.4630260959 -0.9012406388 0.8236918100 + 10 H -1.8629818913 -0.1144387627 -0.5454371122 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8301225684 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521205 + N ( 3) 2.465031 1.467095 + H ( 4) 1.090151 2.169014 3.415488 + H ( 5) 1.088859 2.153283 2.709631 1.773109 + H ( 6) 1.090042 2.157110 2.723529 1.768950 1.759859 + H ( 7) 2.150896 1.091399 2.098343 2.493706 2.499483 3.056842 + H ( 8) 2.148885 1.093412 2.124599 2.481350 3.052844 2.507307 + H ( 9) 3.070662 2.067286 1.009451 3.981438 3.506330 3.040746 + H ( 10) 3.218515 2.066393 1.008915 4.093543 3.284977 3.654540 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741745 + H ( 9) 2.838345 2.254889 + H ( 10) 2.211589 2.732981 1.628968 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000017 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17700 function pairs ( 22170 Cartesian) + Smallest overlap matrix eigenvalue = 8.32E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0817671796 3.48E-02 + 2 -134.9334307821 1.34E-02 + 3 -135.0970451733 4.03E-03 + 4 -135.1182047821 2.96E-03 + 5 -135.1495941702 2.74E-04 + 6 -135.1498611064 6.64E-05 + 7 -135.1498793017 1.41E-05 + 8 -135.1498801660 2.00E-06 + 9 -135.1498801833 8.43E-07 + 10 -135.1498801864 2.15E-07 + 11 -135.1498801866 3.33E-08 + 12 -135.1498801864 4.96E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.92 s wall 25.93 s + SCF energy in the final basis set = -135.1498801864 + Total energy in the final basis set = -135.1498801864 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.514 -0.980 -0.822 -0.683 -0.568 -0.528 + -0.477 -0.439 -0.425 -0.393 -0.301 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.155 0.165 0.181 0.229 + 0.246 0.294 0.313 0.352 0.366 0.371 0.456 0.460 + 0.482 0.497 0.504 0.509 0.522 0.532 0.555 0.570 + 0.591 0.622 0.634 0.651 0.716 0.820 0.835 0.882 + 0.896 0.966 1.006 1.016 1.053 1.060 1.086 1.116 + 1.130 1.137 1.157 1.185 1.204 1.214 1.250 1.272 + 1.308 1.327 1.370 1.384 1.418 1.430 1.464 1.527 + 1.552 1.592 1.602 1.637 1.692 1.731 1.810 1.866 + 2.241 2.293 2.302 2.310 2.427 2.442 2.469 2.524 + 2.578 2.638 2.654 2.782 2.797 2.817 2.835 2.841 + 2.895 2.925 2.949 2.981 3.010 3.019 3.080 3.085 + 3.100 3.123 3.145 3.170 3.208 3.246 3.259 3.294 + 3.308 3.333 3.383 3.424 3.435 3.451 3.481 3.503 + 3.504 3.524 3.581 3.586 3.622 3.664 3.718 3.739 + 3.779 3.790 3.813 3.821 3.857 3.867 3.901 3.955 + 3.978 3.997 4.003 4.018 4.043 4.057 4.072 4.119 + 4.133 4.191 4.231 4.239 4.240 4.284 4.319 4.350 + 4.421 4.439 4.481 4.640 4.716 4.760 4.806 4.811 + 4.827 4.831 4.857 4.979 4.997 5.019 5.122 5.146 + 5.245 5.280 5.293 5.308 5.342 5.382 5.399 5.465 + 5.478 5.546 5.660 5.706 5.798 5.834 5.849 5.903 + 5.947 6.111 6.150 6.728 11.687 13.035 13.396 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.514 -0.980 -0.822 -0.683 -0.568 -0.528 + -0.477 -0.439 -0.425 -0.393 -0.301 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.155 0.165 0.181 0.229 + 0.246 0.294 0.313 0.352 0.366 0.371 0.456 0.460 + 0.482 0.497 0.504 0.509 0.522 0.532 0.555 0.570 + 0.591 0.622 0.634 0.651 0.716 0.820 0.835 0.882 + 0.896 0.966 1.006 1.016 1.053 1.060 1.086 1.116 + 1.130 1.137 1.157 1.185 1.204 1.214 1.250 1.272 + 1.308 1.327 1.370 1.384 1.418 1.430 1.464 1.527 + 1.552 1.592 1.602 1.637 1.692 1.731 1.810 1.866 + 2.241 2.293 2.302 2.310 2.427 2.442 2.469 2.524 + 2.578 2.638 2.654 2.782 2.797 2.817 2.835 2.841 + 2.895 2.925 2.949 2.981 3.010 3.019 3.080 3.085 + 3.100 3.123 3.145 3.170 3.208 3.246 3.259 3.294 + 3.308 3.333 3.383 3.424 3.435 3.451 3.481 3.503 + 3.504 3.524 3.581 3.586 3.622 3.664 3.718 3.739 + 3.779 3.790 3.813 3.821 3.857 3.867 3.901 3.955 + 3.978 3.997 4.003 4.018 4.043 4.057 4.072 4.119 + 4.133 4.191 4.231 4.239 4.240 4.284 4.319 4.350 + 4.421 4.439 4.481 4.640 4.716 4.760 4.806 4.811 + 4.827 4.831 4.857 4.979 4.997 5.019 5.122 5.146 + 5.245 5.280 5.293 5.308 5.342 5.382 5.399 5.465 + 5.478 5.546 5.660 5.706 5.798 5.834 5.849 5.903 + 5.947 6.111 6.150 6.728 11.687 13.035 13.396 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.281687 0.000000 + 2 C -0.140888 0.000000 + 3 N -0.423900 0.000000 + 4 H 0.087829 0.000000 + 5 H 0.106985 0.000000 + 6 H 0.099632 0.000000 + 7 H 0.102769 0.000000 + 8 H 0.098178 0.000000 + 9 H 0.174793 0.000000 + 10 H 0.176290 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6663 Y 0.9269 Z 0.6787 + Tot 1.3281 + Quadrupole Moments (Debye-Ang) + XX -19.0979 XY -0.3106 YY -22.1771 + XZ -0.3322 YZ -1.6613 ZZ -20.0795 + Octopole Moments (Debye-Ang^2) + XXX -15.0188 XXY 2.0810 XYY -1.7681 + YYY 7.8973 XXZ 0.5319 XYZ 2.0048 + YYZ 2.1522 XZZ -4.2511 YZZ 1.5213 + ZZZ 2.3314 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.9693 XXXY -1.2237 XXYY -40.1308 + XYYY -6.4045 YYYY -63.2882 XXXZ 9.7992 + XXYZ -3.6894 XYYZ 1.0330 YYYZ -5.6936 + XXZZ -35.7465 XYZZ -1.3479 YYZZ -16.8641 + XZZZ 5.4925 YZZZ -3.1187 ZZZZ -41.6184 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000053 0.0009465 -0.0008664 0.0000066 -0.0000293 -0.0000169 + 2 -0.0000471 -0.0006359 0.0005958 -0.0000336 0.0000095 -0.0000298 + 3 -0.0000070 -0.0014276 0.0016712 -0.0000201 -0.0000212 -0.0000386 + 7 8 9 10 + 1 -0.0005841 0.0000146 -0.0000130 0.0005369 + 2 0.0004892 -0.0000564 0.0000170 -0.0003085 + 3 0.0009691 0.0000228 -0.0000076 -0.0011409 + Max gradient component = 1.671E-03 + RMS gradient = 5.903E-04 + Gradient time: CPU 5.95 s wall 6.28 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3383192619 -0.2105407597 -0.2271962393 + 2 C 0.0044618871 0.4014661376 0.1732260751 + 3 N -1.0976185838 -0.5417999226 -0.0459471545 + 4 H 2.1576777701 0.4916041700 -0.0720417337 + 5 H 1.3162204631 -0.5011538192 -1.2763238981 + 6 H 1.5353787783 -1.1064963488 0.3615503353 + 7 H -0.1746639886 1.3074967868 -0.4083010026 + 8 H 0.0502292520 0.7235006902 1.2171366604 + 9 H -1.4630260959 -0.9012406388 0.8236918100 + 10 H -1.8629818913 -0.1144387627 -0.5454371122 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149880186 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -10.000 -10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010295 0.037664 0.051230 0.074124 0.082534 0.084056 + 0.102307 0.134570 0.156484 0.159619 0.160026 0.161223 + 0.165247 0.229265 0.315761 0.339967 0.346968 0.347960 + 0.348304 0.349813 0.360802 0.461540 0.463522 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001076 + + Maximum Tolerance Cnvgd? + Gradient 0.000024 0.000300 YES + Displacement 0.000639 0.001200 YES + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521205 + N ( 3) 2.465031 1.467095 + H ( 4) 1.090151 2.169014 3.415488 + H ( 5) 1.088859 2.153283 2.709631 1.773109 + H ( 6) 1.090042 2.157110 2.723529 1.768950 1.759859 + H ( 7) 2.150896 1.091399 2.098343 2.493706 2.499483 3.056842 + H ( 8) 2.148885 1.093412 2.124599 2.481350 3.052844 2.507307 + H ( 9) 3.070662 2.067286 1.009451 3.981438 3.506330 3.040746 + H ( 10) 3.218515 2.066393 1.008915 4.093543 3.284977 3.654540 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741745 + H ( 9) 2.838345 2.254889 + H ( 10) 2.211589 2.732981 1.628968 + + Final energy is -135.149880186373 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3383192619 -0.2105407597 -0.2271962393 + 2 C 0.0044618871 0.4014661376 0.1732260751 + 3 N -1.0976185838 -0.5417999226 -0.0459471545 + 4 H 2.1576777701 0.4916041700 -0.0720417337 + 5 H 1.3162204631 -0.5011538192 -1.2763238981 + 6 H 1.5353787783 -1.1064963488 0.3615503353 + 7 H -0.1746639886 1.3074967868 -0.4083010026 + 8 H 0.0502292520 0.7235006902 1.2171366604 + 9 H -1.4630260959 -0.9012406388 0.8236918100 + 10 H -1.8629818913 -0.1144387627 -0.5454371122 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.091399 +H 1 1.093412 2 105.728256 +N 1 1.467095 2 109.320724 3 -119.923392 0 +H 4 1.008915 1 111.806773 2 10.000006 0 +H 4 1.009451 1 111.848911 2 130.778948 0 +C 1 1.521205 2 109.733336 3 117.947719 0 +H 7 1.088859 1 110.072171 2 62.295423 0 +H 7 1.090042 1 110.305602 2 -178.946986 0 +H 7 1.090151 1 111.250586 2 -58.538206 0 +$end + +PES scan, value: -10.0000 energy: -135.1498801864 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521205 + N ( 3) 2.465031 1.467095 + H ( 4) 1.090151 2.169014 3.415488 + H ( 5) 1.088859 2.153283 2.709631 1.773109 + H ( 6) 1.090042 2.157110 2.723529 1.768950 1.759859 + H ( 7) 2.150896 1.091399 2.098343 2.493706 2.499483 3.056842 + H ( 8) 2.148885 1.093412 2.124599 2.481350 3.052844 2.507307 + H ( 9) 3.070662 2.067286 1.009451 3.981438 3.506330 3.040746 + H ( 10) 3.218515 2.066393 1.008915 4.093543 3.284977 3.654540 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741745 + H ( 9) 2.838345 2.254889 + H ( 10) 2.211589 2.732981 1.628968 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000017 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0817671779 3.48E-02 + 2 -134.9334307804 1.34E-02 + 3 -135.0970451716 4.03E-03 + 4 -135.1182047804 2.96E-03 + 5 -135.1495941685 2.74E-04 + 6 -135.1498611047 6.64E-05 + 7 -135.1498793000 1.41E-05 + 8 -135.1498801643 2.00E-06 + 9 -135.1498801816 8.43E-07 + 10 -135.1498801847 2.15E-07 + 11 -135.1498801849 3.33E-08 + 12 -135.1498801847 4.96E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.66 s wall 24.03 s + SCF energy in the final basis set = -135.1498801847 + Total energy in the final basis set = -135.1498801847 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.514 -0.980 -0.822 -0.683 -0.568 -0.528 + -0.477 -0.439 -0.425 -0.393 -0.301 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.155 0.165 0.181 0.229 + 0.246 0.294 0.313 0.352 0.366 0.371 0.456 0.460 + 0.482 0.497 0.504 0.509 0.522 0.532 0.555 0.570 + 0.591 0.622 0.634 0.651 0.716 0.820 0.835 0.882 + 0.896 0.966 1.006 1.016 1.053 1.060 1.086 1.116 + 1.130 1.137 1.157 1.185 1.204 1.214 1.250 1.272 + 1.308 1.327 1.370 1.384 1.418 1.430 1.464 1.527 + 1.552 1.592 1.602 1.637 1.692 1.731 1.810 1.866 + 2.241 2.293 2.302 2.310 2.427 2.442 2.469 2.524 + 2.578 2.638 2.654 2.782 2.797 2.817 2.835 2.841 + 2.895 2.925 2.949 2.981 3.010 3.019 3.080 3.085 + 3.100 3.123 3.145 3.170 3.208 3.246 3.259 3.294 + 3.308 3.333 3.383 3.424 3.435 3.451 3.481 3.503 + 3.504 3.524 3.581 3.586 3.622 3.664 3.718 3.739 + 3.779 3.790 3.813 3.821 3.857 3.867 3.901 3.955 + 3.978 3.997 4.003 4.018 4.043 4.057 4.072 4.119 + 4.133 4.191 4.231 4.239 4.240 4.284 4.319 4.350 + 4.421 4.439 4.481 4.640 4.716 4.760 4.806 4.811 + 4.827 4.831 4.857 4.979 4.997 5.019 5.122 5.146 + 5.245 5.280 5.293 5.308 5.342 5.382 5.399 5.465 + 5.478 5.546 5.660 5.706 5.798 5.834 5.849 5.903 + 5.947 6.111 6.150 6.728 11.687 13.035 13.396 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.514 -0.980 -0.822 -0.683 -0.568 -0.528 + -0.477 -0.439 -0.425 -0.393 -0.301 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.155 0.165 0.181 0.229 + 0.246 0.294 0.313 0.352 0.366 0.371 0.456 0.460 + 0.482 0.497 0.504 0.509 0.522 0.532 0.555 0.570 + 0.591 0.622 0.634 0.651 0.716 0.820 0.835 0.882 + 0.896 0.966 1.006 1.016 1.053 1.060 1.086 1.116 + 1.130 1.137 1.157 1.185 1.204 1.214 1.250 1.272 + 1.308 1.327 1.370 1.384 1.418 1.430 1.464 1.527 + 1.552 1.592 1.602 1.637 1.692 1.731 1.810 1.866 + 2.241 2.293 2.302 2.310 2.427 2.442 2.469 2.524 + 2.578 2.638 2.654 2.782 2.797 2.817 2.835 2.841 + 2.895 2.925 2.949 2.981 3.010 3.019 3.080 3.085 + 3.100 3.123 3.145 3.170 3.208 3.246 3.259 3.294 + 3.308 3.333 3.383 3.424 3.435 3.451 3.481 3.503 + 3.504 3.524 3.581 3.586 3.622 3.664 3.718 3.739 + 3.779 3.790 3.813 3.821 3.857 3.867 3.901 3.955 + 3.978 3.997 4.003 4.018 4.043 4.057 4.072 4.119 + 4.133 4.191 4.231 4.239 4.240 4.284 4.319 4.350 + 4.421 4.439 4.481 4.640 4.716 4.760 4.806 4.811 + 4.827 4.831 4.857 4.979 4.997 5.019 5.122 5.146 + 5.245 5.280 5.293 5.308 5.342 5.382 5.399 5.465 + 5.478 5.546 5.660 5.706 5.798 5.834 5.849 5.903 + 5.947 6.111 6.150 6.728 11.687 13.035 13.396 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.281687 0.000000 + 2 C -0.140888 0.000000 + 3 N -0.423900 0.000000 + 4 H 0.087829 0.000000 + 5 H 0.106985 0.000000 + 6 H 0.099632 0.000000 + 7 H 0.102769 0.000000 + 8 H 0.098178 0.000000 + 9 H 0.174793 0.000000 + 10 H 0.176290 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6663 Y 0.9269 Z 0.6787 + Tot 1.3281 + Quadrupole Moments (Debye-Ang) + XX -19.0979 XY -0.3106 YY -22.1771 + XZ -0.3322 YZ -1.6613 ZZ -20.0795 + Octopole Moments (Debye-Ang^2) + XXX -15.0188 XXY 2.0810 XYY -1.7681 + YYY 7.8973 XXZ 0.5319 XYZ 2.0048 + YYZ 2.1522 XZZ -4.2511 YZZ 1.5213 + ZZZ 2.3314 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.9693 XXXY -1.2237 XXYY -40.1308 + XYYY -6.4045 YYYY -63.2882 XXXZ 9.7992 + XXYZ -3.6894 XYYZ 1.0330 YYYZ -5.6936 + XXZZ -35.7465 XYZZ -1.3479 YYZZ -16.8641 + XZZZ 5.4925 YZZZ -3.1187 ZZZZ -41.6184 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000053 0.0009465 -0.0008664 0.0000066 -0.0000293 -0.0000169 + 2 -0.0000471 -0.0006359 0.0005958 -0.0000336 0.0000095 -0.0000298 + 3 -0.0000070 -0.0014276 0.0016712 -0.0000201 -0.0000212 -0.0000386 + 7 8 9 10 + 1 -0.0005841 0.0000146 -0.0000130 0.0005369 + 2 0.0004892 -0.0000564 0.0000170 -0.0003085 + 3 0.0009691 0.0000228 -0.0000076 -0.0011409 + Max gradient component = 1.671E-03 + RMS gradient = 5.903E-04 + Gradient time: CPU 5.89 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3383192619 -0.2105407597 -0.2271962393 + 2 C 0.0044618871 0.4014661376 0.1732260751 + 3 N -1.0976185838 -0.5417999226 -0.0459471545 + 4 H 2.1576777701 0.4916041700 -0.0720417337 + 5 H 1.3162204631 -0.5011538192 -1.2763238981 + 6 H 1.5353787783 -1.1064963488 0.3615503353 + 7 H -0.1746639886 1.3074967868 -0.4083010026 + 8 H 0.0502292520 0.7235006902 1.2171366604 + 9 H -1.4630260959 -0.9012406388 0.8236918100 + 10 H -1.8629818913 -0.1144387627 -0.5454371122 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149880185 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -10.000 0.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.055718 0.071977 0.079261 0.082931 + 0.084154 0.101162 0.134339 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218615 0.302508 0.344213 0.346515 + 0.347952 0.348078 0.349449 0.360901 0.460645 0.461547 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01608681 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01396679 + Step Taken. Stepsize is 0.171937 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171936 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.180789 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3497269670 -0.2163445444 -0.2328016413 + 2 C 0.0164965245 0.3983904548 0.1654810632 + 3 N -1.1083505036 -0.5239130528 -0.0251047665 + 4 H 2.1702395470 0.4842529636 -0.0767478798 + 5 H 1.3286044933 -0.5074078129 -1.2818274325 + 6 H 1.5442024143 -1.1124292418 0.3566227384 + 7 H -0.2206863686 1.3209715700 -0.3672050967 + 8 H 0.0535192742 0.7260722375 1.2079917199 + 9 H -1.4791171732 -0.8854698142 0.8413840742 + 10 H -1.8506383218 -0.1357252271 -0.5874350384 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6718169671 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521194 + N ( 3) 2.485937 1.467054 + H ( 4) 1.090152 2.169022 3.430484 + H ( 5) 1.088861 2.153323 2.741965 1.773121 + H ( 6) 1.090050 2.157081 2.743739 1.768934 1.759844 + H ( 7) 2.201727 1.091406 2.075712 2.549704 2.565114 3.091957 + H ( 8) 2.155038 1.093423 2.105453 2.487878 3.057207 2.515363 + H ( 9) 3.099026 2.083747 1.009452 4.004611 3.540376 3.070336 + H ( 10) 3.220963 2.082872 1.008908 4.100321 3.275349 3.656520 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.705972 + H ( 9) 2.812956 2.253984 + H ( 10) 2.197091 2.755371 1.655799 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000016 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2574 shell pairs + There are 17668 function pairs ( 22132 Cartesian) + Smallest overlap matrix eigenvalue = 8.56E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0767024341 3.47E-02 + 2 -134.9328283158 1.34E-02 + 3 -135.0959397694 4.02E-03 + 4 -135.1169538054 2.96E-03 + 5 -135.1482317186 2.72E-04 + 6 -135.1484940623 6.56E-05 + 7 -135.1485119257 1.39E-05 + 8 -135.1485127678 2.13E-06 + 9 -135.1485127867 9.02E-07 + 10 -135.1485127902 2.08E-07 + 11 -135.1485127904 3.28E-08 + 12 -135.1485127901 4.79E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.76 s wall 24.95 s + SCF energy in the final basis set = -135.1485127901 + Total energy in the final basis set = -135.1485127901 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.556 -10.515 -0.977 -0.821 -0.685 -0.569 -0.526 + -0.476 -0.444 -0.426 -0.391 -0.296 + -- Virtual -- + 0.066 0.105 0.108 0.125 0.156 0.165 0.182 0.231 + 0.247 0.295 0.309 0.354 0.366 0.371 0.460 0.462 + 0.478 0.500 0.503 0.510 0.528 0.532 0.554 0.572 + 0.591 0.620 0.628 0.651 0.716 0.812 0.831 0.884 + 0.896 0.966 1.012 1.022 1.055 1.068 1.089 1.113 + 1.118 1.133 1.153 1.183 1.202 1.215 1.252 1.273 + 1.318 1.331 1.376 1.388 1.421 1.429 1.455 1.518 + 1.546 1.590 1.602 1.635 1.708 1.736 1.807 1.857 + 2.254 2.291 2.302 2.309 2.421 2.427 2.489 2.520 + 2.570 2.640 2.656 2.775 2.801 2.806 2.828 2.841 + 2.889 2.933 2.949 2.967 3.008 3.024 3.077 3.079 + 3.108 3.122 3.134 3.179 3.226 3.252 3.258 3.283 + 3.301 3.333 3.380 3.424 3.436 3.465 3.487 3.507 + 3.511 3.532 3.577 3.584 3.613 3.644 3.720 3.747 + 3.774 3.779 3.809 3.819 3.850 3.875 3.903 3.949 + 3.984 3.999 4.011 4.014 4.056 4.062 4.070 4.123 + 4.126 4.189 4.213 4.240 4.273 4.286 4.314 4.332 + 4.413 4.448 4.471 4.650 4.692 4.733 4.795 4.810 + 4.819 4.837 4.891 4.988 5.000 5.021 5.109 5.152 + 5.238 5.249 5.296 5.310 5.332 5.374 5.414 5.458 + 5.473 5.518 5.678 5.710 5.797 5.826 5.839 5.913 + 5.981 6.120 6.153 6.705 11.638 13.039 13.381 + + Beta MOs + -- Occupied -- +-14.714 -10.556 -10.515 -0.977 -0.821 -0.685 -0.569 -0.526 + -0.476 -0.444 -0.426 -0.391 -0.296 + -- Virtual -- + 0.066 0.105 0.108 0.125 0.156 0.165 0.182 0.231 + 0.247 0.295 0.309 0.354 0.366 0.371 0.460 0.462 + 0.478 0.500 0.503 0.510 0.528 0.532 0.554 0.572 + 0.591 0.620 0.628 0.651 0.716 0.812 0.831 0.884 + 0.896 0.966 1.012 1.022 1.055 1.068 1.089 1.113 + 1.118 1.133 1.153 1.183 1.202 1.215 1.252 1.273 + 1.318 1.331 1.376 1.388 1.421 1.429 1.455 1.518 + 1.546 1.590 1.602 1.635 1.708 1.736 1.807 1.857 + 2.254 2.291 2.302 2.309 2.421 2.427 2.489 2.520 + 2.570 2.640 2.656 2.775 2.801 2.806 2.828 2.841 + 2.889 2.933 2.949 2.967 3.008 3.024 3.077 3.079 + 3.108 3.122 3.134 3.179 3.226 3.252 3.258 3.283 + 3.301 3.333 3.380 3.424 3.436 3.465 3.487 3.507 + 3.511 3.532 3.577 3.584 3.613 3.644 3.720 3.747 + 3.774 3.779 3.809 3.819 3.850 3.875 3.903 3.949 + 3.984 3.999 4.011 4.014 4.056 4.062 4.070 4.123 + 4.126 4.189 4.213 4.240 4.273 4.286 4.314 4.332 + 4.413 4.448 4.471 4.650 4.692 4.733 4.795 4.810 + 4.819 4.837 4.891 4.988 5.000 5.021 5.109 5.152 + 5.238 5.249 5.296 5.310 5.332 5.374 5.414 5.458 + 5.473 5.518 5.678 5.710 5.797 5.826 5.839 5.913 + 5.981 6.120 6.153 6.705 11.638 13.039 13.381 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.278518 0.000000 + 2 C -0.139615 0.000000 + 3 N -0.439130 0.000000 + 4 H 0.088574 0.000000 + 5 H 0.105227 0.000000 + 6 H 0.101052 0.000000 + 7 H 0.102859 0.000000 + 8 H 0.098855 0.000000 + 9 H 0.180015 0.000000 + 10 H 0.180681 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6347 Y 0.8712 Z 0.5969 + Tot 1.2322 + Quadrupole Moments (Debye-Ang) + XX -19.0715 XY -0.2993 YY -22.1330 + XZ -0.1828 YZ -1.5478 ZZ -19.9830 + Octopole Moments (Debye-Ang^2) + XXX -14.7973 XXY 1.8322 XYY -1.8944 + YYY 7.8127 XXZ 0.2989 XYZ 1.9387 + YYZ 2.1279 XZZ -4.5958 YZZ 1.3011 + ZZZ 2.1024 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.3116 XXXY -0.3302 XXYY -40.2874 + XYYY -6.1675 YYYY -62.6266 XXXZ 10.7112 + XXYZ -3.6503 XYYZ 1.2945 YYYZ -5.4178 + XXZZ -35.6745 XYZZ -1.0592 YYZZ -16.7786 + XZZZ 6.0975 YZZZ -3.0224 ZZZZ -41.5631 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0024795 0.0113838 -0.0048049 0.0002352 -0.0004490 0.0007474 + 2 -0.0024149 -0.0039681 0.0054519 -0.0000753 0.0001548 -0.0003908 + 3 0.0026759 -0.0086605 0.0037960 0.0000760 0.0001405 -0.0002522 + 7 8 9 10 + 1 -0.0072909 -0.0028465 0.0008549 -0.0003096 + 2 0.0012865 0.0021760 -0.0022333 0.0000131 + 3 0.0059210 -0.0015582 0.0018484 -0.0039871 + Max gradient component = 1.138E-02 + RMS gradient = 3.821E-03 + Gradient time: CPU 5.87 s wall 6.22 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3497269670 -0.2163445444 -0.2328016413 + 2 C 0.0164965245 0.3983904548 0.1654810632 + 3 N -1.1083505036 -0.5239130528 -0.0251047665 + 4 H 2.1702395470 0.4842529636 -0.0767478798 + 5 H 1.3286044933 -0.5074078129 -1.2818274325 + 6 H 1.5442024143 -1.1124292418 0.3566227384 + 7 H -0.2206863686 1.3209715700 -0.3672050967 + 8 H 0.0535192742 0.7260722375 1.2079917199 + 9 H -1.4791171732 -0.8854698142 0.8413840742 + 10 H -1.8506383218 -0.1357252271 -0.5874350384 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148512790 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -0.149 0.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.969807 0.045001 0.059065 0.072309 0.081458 0.083019 + 0.084154 0.120494 0.146337 0.160000 0.164346 0.224442 + 0.308402 0.344774 0.346551 0.347964 0.348158 0.349471 + 0.361621 0.460999 0.467453 1.035513 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00001650 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00070379 + Step Taken. Stepsize is 0.071005 + + Maximum Tolerance Cnvgd? + Gradient 0.004413 0.000300 NO + Displacement 0.030913 0.001200 NO + Energy change 0.001367 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.083828 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3408088457 -0.2127982598 -0.2344057386 + 2 C 0.0136770889 0.4013208289 0.1719566044 + 3 N -1.1031864987 -0.5286741392 -0.0203571879 + 4 H 2.1629348329 0.4857318419 -0.0786379619 + 5 H 1.3178145784 -0.5021473385 -1.2840426718 + 6 H 1.5317652005 -1.1098933834 0.3540870946 + 7 H -0.1982369449 1.3254353114 -0.3690980302 + 8 H 0.0612025313 0.7254527432 1.2161358118 + 9 H -1.4846764080 -0.8809799290 0.8434671781 + 10 H -1.8381063732 -0.1550501426 -0.5987473580 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8014569459 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517745 + N ( 3) 2.473602 1.466035 + H ( 4) 1.090000 2.165463 3.420521 + H ( 5) 1.089031 2.153361 2.731090 1.772889 + H ( 6) 1.089756 2.149775 2.724150 1.769646 1.760284 + H ( 7) 2.180130 1.091620 2.092433 2.522816 2.544719 3.073553 + H ( 8) 2.149832 1.094363 2.111291 2.480158 3.055645 2.504831 + H ( 9) 3.097038 2.083335 1.007892 4.002905 3.538894 3.064444 + H ( 10) 3.200247 2.081498 1.007093 4.085272 3.248068 3.629828 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.714717 + H ( 9) 2.827279 2.260365 + H ( 10) 2.221204 2.770643 1.652837 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000016 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17679 function pairs ( 22143 Cartesian) + Smallest overlap matrix eigenvalue = 8.56E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0838512564 3.48E-02 + 2 -134.9337296162 1.34E-02 + 3 -135.0964156643 4.02E-03 + 4 -135.1174516337 2.96E-03 + 5 -135.1487330317 2.69E-04 + 6 -135.1489895284 6.56E-05 + 7 -135.1490073293 1.39E-05 + 8 -135.1490081723 2.06E-06 + 9 -135.1490081904 8.67E-07 + 10 -135.1490081938 2.12E-07 + 11 -135.1490081940 3.32E-08 + 12 -135.1490081937 4.86E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.93 s wall 25.03 s + SCF energy in the final basis set = -135.1490081937 + Total energy in the final basis set = -135.1490081937 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.514 -0.978 -0.822 -0.684 -0.569 -0.527 + -0.476 -0.443 -0.426 -0.391 -0.296 + -- Virtual -- + 0.067 0.105 0.107 0.125 0.156 0.165 0.181 0.231 + 0.247 0.295 0.311 0.353 0.366 0.371 0.461 0.462 + 0.478 0.501 0.503 0.510 0.527 0.533 0.554 0.574 + 0.590 0.622 0.629 0.652 0.715 0.817 0.831 0.882 + 0.895 0.965 1.014 1.019 1.058 1.072 1.090 1.112 + 1.120 1.134 1.153 1.184 1.203 1.216 1.250 1.273 + 1.316 1.330 1.376 1.389 1.420 1.428 1.458 1.520 + 1.545 1.590 1.603 1.634 1.706 1.735 1.808 1.864 + 2.254 2.291 2.306 2.314 2.425 2.431 2.487 2.521 + 2.573 2.636 2.658 2.777 2.800 2.807 2.831 2.842 + 2.890 2.932 2.948 2.970 3.010 3.022 3.076 3.082 + 3.108 3.121 3.135 3.178 3.227 3.250 3.258 3.286 + 3.299 3.335 3.382 3.424 3.438 3.468 3.486 3.507 + 3.513 3.536 3.576 3.589 3.616 3.648 3.725 3.751 + 3.783 3.784 3.810 3.819 3.851 3.874 3.905 3.948 + 3.983 4.001 4.009 4.016 4.054 4.063 4.070 4.126 + 4.129 4.192 4.218 4.243 4.276 4.286 4.320 4.336 + 4.411 4.453 4.472 4.647 4.699 4.736 4.799 4.811 + 4.816 4.832 4.885 4.994 4.996 5.021 5.108 5.152 + 5.239 5.257 5.300 5.307 5.338 5.382 5.414 5.465 + 5.471 5.526 5.680 5.711 5.797 5.832 5.845 5.915 + 5.984 6.128 6.149 6.709 11.661 13.068 13.416 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.514 -0.978 -0.822 -0.684 -0.569 -0.527 + -0.476 -0.443 -0.426 -0.391 -0.296 + -- Virtual -- + 0.067 0.105 0.107 0.125 0.156 0.165 0.181 0.231 + 0.247 0.295 0.311 0.353 0.366 0.371 0.461 0.462 + 0.478 0.501 0.503 0.510 0.527 0.533 0.554 0.574 + 0.590 0.622 0.629 0.652 0.715 0.817 0.831 0.882 + 0.895 0.965 1.014 1.019 1.058 1.072 1.090 1.112 + 1.120 1.134 1.153 1.184 1.203 1.216 1.250 1.273 + 1.316 1.330 1.376 1.389 1.420 1.428 1.458 1.520 + 1.545 1.590 1.603 1.634 1.706 1.735 1.808 1.864 + 2.254 2.291 2.306 2.314 2.425 2.431 2.487 2.521 + 2.573 2.636 2.658 2.777 2.800 2.807 2.831 2.842 + 2.890 2.932 2.948 2.970 3.010 3.022 3.076 3.082 + 3.108 3.121 3.135 3.178 3.227 3.250 3.258 3.286 + 3.299 3.335 3.382 3.424 3.438 3.468 3.486 3.507 + 3.513 3.536 3.576 3.589 3.616 3.648 3.725 3.751 + 3.783 3.784 3.810 3.819 3.851 3.874 3.905 3.948 + 3.983 4.001 4.009 4.016 4.054 4.063 4.070 4.126 + 4.129 4.192 4.218 4.243 4.276 4.286 4.320 4.336 + 4.411 4.453 4.472 4.647 4.699 4.736 4.799 4.811 + 4.816 4.832 4.885 4.994 4.996 5.021 5.108 5.152 + 5.239 5.257 5.300 5.307 5.338 5.382 5.414 5.465 + 5.471 5.526 5.680 5.711 5.797 5.832 5.845 5.915 + 5.984 6.128 6.149 6.709 11.661 13.068 13.416 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.277575 0.000000 + 2 C -0.139833 0.000000 + 3 N -0.438704 0.000000 + 4 H 0.087484 0.000000 + 5 H 0.104759 0.000000 + 6 H 0.100349 0.000000 + 7 H 0.102896 0.000000 + 8 H 0.099131 0.000000 + 9 H 0.180474 0.000000 + 10 H 0.181018 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6592 Y 0.8685 Z 0.5727 + Tot 1.2316 + Quadrupole Moments (Debye-Ang) + XX -19.1181 XY -0.1939 YY -22.1675 + XZ -0.1527 YZ -1.5144 ZZ -19.9084 + Octopole Moments (Debye-Ang^2) + XXX -14.8244 XXY 1.6929 XYY -1.8643 + YYY 7.8442 XXZ 0.2359 XYZ 1.8837 + YYZ 2.0327 XZZ -4.6408 YZZ 1.2841 + ZZZ 1.9668 + Hexadecapole Moments (Debye-Ang^3) + XXXX -173.0243 XXXY -0.3509 XXYY -40.0623 + XYYY -6.3801 YYYY -62.9391 XXXZ 10.7415 + XXYZ -3.5545 XYYZ 1.3396 YYYZ -5.4305 + XXZZ -35.3006 XYZZ -1.0824 YYZZ -16.8325 + XZZZ 6.2534 YZZZ -3.0184 ZZZZ -41.6819 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000681 0.0087636 -0.0054297 -0.0001325 -0.0001441 0.0000203 + 2 -0.0009967 -0.0037572 0.0039950 -0.0000487 0.0000652 -0.0000276 + 3 0.0017776 -0.0073582 0.0039849 0.0000702 -0.0000069 -0.0000093 + 7 8 9 10 + 1 -0.0038621 -0.0015827 0.0012276 0.0010715 + 2 0.0015293 0.0021084 -0.0021093 -0.0007585 + 3 0.0045971 -0.0005951 0.0005441 -0.0030043 + Max gradient component = 8.764E-03 + RMS gradient = 3.018E-03 + Gradient time: CPU 5.91 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3408088457 -0.2127982598 -0.2344057386 + 2 C 0.0136770889 0.4013208289 0.1719566044 + 3 N -1.1031864987 -0.5286741392 -0.0203571879 + 4 H 2.1629348329 0.4857318419 -0.0786379619 + 5 H 1.3178145784 -0.5021473385 -1.2840426718 + 6 H 1.5317652005 -1.1098933834 0.3540870946 + 7 H -0.1982369449 1.3254353114 -0.3690980302 + 8 H 0.0612025313 0.7254527432 1.2161358118 + 9 H -1.4846764080 -0.8809799290 0.8434671781 + 10 H -1.8381063732 -0.1550501426 -0.5987473580 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149008194 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 0.000 0.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.959803 0.035208 0.045001 0.071934 0.077206 0.083062 + 0.084156 0.105040 0.133218 0.159824 0.160000 0.164622 + 0.231269 0.326619 0.346068 0.346737 0.348014 0.349064 + 0.349836 0.365070 0.460762 0.469476 1.049781 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00062032 + Step Taken. Stepsize is 0.126589 + + Maximum Tolerance Cnvgd? + Gradient 0.002199 0.000300 NO + Displacement 0.059270 0.001200 NO + Energy change -0.000495 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.121321 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3347384427 -0.2078412013 -0.2364211857 + 2 C 0.0066548667 0.3992572897 0.1832829623 + 3 N -1.0989997597 -0.5366074613 -0.0128913629 + 4 H 2.1567908685 0.4916766134 -0.0821127069 + 5 H 1.3074626271 -0.4914016133 -1.2875346111 + 6 H 1.5325930312 -1.1081621548 0.3448950243 + 7 H -0.1751541402 1.3202670535 -0.3750857076 + 8 H 0.0659158120 0.7129588579 1.2299141455 + 9 H -1.5054276294 -0.8535385370 0.8515865241 + 10 H -1.8205772657 -0.1782113139 -0.6152753415 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8977127929 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519383 + N ( 3) 2.465996 1.461780 + H ( 4) 1.090370 2.168424 3.415016 + H ( 5) 1.089032 2.156079 2.723568 1.772242 + H ( 6) 1.089795 2.151027 2.716609 1.769588 1.759518 + H ( 7) 2.152700 1.092286 2.105388 2.492060 2.512540 3.054839 + H ( 8) 2.146607 1.094238 2.112584 2.478334 3.054418 2.500177 + H ( 9) 3.109217 2.074252 1.006455 4.011638 3.552370 3.090492 + H ( 10) 3.178117 2.076040 1.005976 4.068473 3.214756 3.609777 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.732906 + H ( 9) 2.828389 2.250815 + H ( 10) 2.238425 2.785276 1.645318 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17679 function pairs ( 22143 Cartesian) + Smallest overlap matrix eigenvalue = 8.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0897502409 3.49E-02 + 2 -134.9342056217 1.34E-02 + 3 -135.0967824481 4.02E-03 + 4 -135.1178738814 2.95E-03 + 5 -135.1491184337 2.67E-04 + 6 -135.1493697495 6.53E-05 + 7 -135.1493873915 1.40E-05 + 8 -135.1493882397 1.99E-06 + 9 -135.1493882571 8.30E-07 + 10 -135.1493882602 2.16E-07 + 11 -135.1493882604 3.35E-08 + 12 -135.1493882601 4.86E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.90 s wall 25.06 s + SCF energy in the final basis set = -135.1493882601 + Total energy in the final basis set = -135.1493882601 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.513 -0.980 -0.822 -0.683 -0.571 -0.528 + -0.476 -0.442 -0.425 -0.392 -0.297 + -- Virtual -- + 0.067 0.105 0.107 0.126 0.156 0.165 0.181 0.230 + 0.247 0.295 0.313 0.353 0.366 0.372 0.461 0.461 + 0.479 0.500 0.504 0.510 0.522 0.533 0.555 0.573 + 0.590 0.625 0.630 0.653 0.713 0.822 0.831 0.882 + 0.895 0.966 1.015 1.017 1.060 1.079 1.090 1.109 + 1.123 1.137 1.152 1.180 1.205 1.216 1.249 1.272 + 1.312 1.329 1.375 1.387 1.419 1.427 1.463 1.525 + 1.545 1.590 1.605 1.632 1.701 1.736 1.810 1.870 + 2.253 2.292 2.308 2.314 2.423 2.438 2.480 2.521 + 2.578 2.634 2.657 2.779 2.797 2.811 2.835 2.845 + 2.894 2.928 2.948 2.974 3.011 3.020 3.076 3.089 + 3.105 3.120 3.137 3.174 3.222 3.244 3.261 3.292 + 3.300 3.336 3.383 3.423 3.440 3.469 3.482 3.504 + 3.509 3.535 3.578 3.598 3.620 3.657 3.725 3.752 + 3.787 3.791 3.809 3.814 3.857 3.875 3.906 3.949 + 3.979 3.999 4.006 4.014 4.049 4.062 4.070 4.126 + 4.134 4.193 4.226 4.243 4.271 4.285 4.325 4.338 + 4.418 4.452 4.477 4.644 4.714 4.740 4.806 4.809 + 4.816 4.826 4.871 4.992 4.997 5.020 5.113 5.152 + 5.242 5.268 5.297 5.306 5.338 5.389 5.408 5.470 + 5.474 5.536 5.678 5.715 5.794 5.837 5.850 5.916 + 5.983 6.132 6.156 6.716 11.687 13.106 13.422 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.513 -0.980 -0.822 -0.683 -0.571 -0.528 + -0.476 -0.442 -0.425 -0.392 -0.297 + -- Virtual -- + 0.067 0.105 0.107 0.126 0.156 0.165 0.181 0.230 + 0.247 0.295 0.313 0.353 0.366 0.372 0.461 0.461 + 0.479 0.500 0.504 0.510 0.522 0.533 0.555 0.573 + 0.590 0.625 0.630 0.653 0.713 0.822 0.831 0.882 + 0.895 0.966 1.015 1.017 1.060 1.079 1.090 1.109 + 1.123 1.137 1.152 1.180 1.205 1.216 1.249 1.272 + 1.312 1.329 1.375 1.387 1.419 1.427 1.463 1.525 + 1.545 1.590 1.605 1.632 1.701 1.736 1.810 1.870 + 2.253 2.292 2.308 2.314 2.423 2.438 2.480 2.521 + 2.578 2.634 2.657 2.779 2.797 2.811 2.835 2.845 + 2.894 2.928 2.948 2.974 3.011 3.020 3.076 3.089 + 3.105 3.120 3.137 3.174 3.222 3.244 3.261 3.292 + 3.300 3.336 3.383 3.423 3.440 3.469 3.482 3.504 + 3.509 3.535 3.578 3.598 3.620 3.657 3.725 3.752 + 3.787 3.791 3.809 3.814 3.857 3.875 3.906 3.949 + 3.979 3.999 4.006 4.014 4.049 4.062 4.070 4.126 + 4.134 4.193 4.226 4.243 4.271 4.285 4.325 4.338 + 4.418 4.452 4.477 4.644 4.714 4.740 4.806 4.809 + 4.816 4.826 4.871 4.992 4.997 5.020 5.113 5.152 + 5.242 5.268 5.297 5.306 5.338 5.389 5.408 5.470 + 5.474 5.536 5.678 5.715 5.794 5.837 5.850 5.916 + 5.983 6.132 6.156 6.716 11.687 13.106 13.422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.278272 0.000000 + 2 C -0.140596 0.000000 + 3 N -0.433510 0.000000 + 4 H 0.086721 0.000000 + 5 H 0.104164 0.000000 + 6 H 0.099868 0.000000 + 7 H 0.101998 0.000000 + 8 H 0.099808 0.000000 + 9 H 0.179549 0.000000 + 10 H 0.180270 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6988 Y 0.8916 Z 0.5406 + Tot 1.2552 + Quadrupole Moments (Debye-Ang) + XX -19.1312 XY -0.1264 YY -22.3226 + XZ -0.1342 YZ -1.4386 ZZ -19.7789 + Octopole Moments (Debye-Ang^2) + XXX -14.8816 XXY 1.6109 XYY -1.7077 + YYY 8.0442 XXZ 0.2293 XYZ 1.7811 + YYZ 1.8204 XZZ -4.7638 YZZ 1.3181 + ZZZ 1.7781 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.2762 XXXY -0.4490 XXYY -40.0051 + XYYY -6.7819 YYYY -63.2383 XXXZ 10.7539 + XXYZ -3.4252 XYYZ 1.5247 YYYZ -5.3356 + XXZZ -34.9620 XYZZ -1.0965 YYZZ -16.9119 + XZZZ 6.5407 YZZZ -2.9674 ZZZZ -41.8600 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009898 0.0017022 -0.0039974 0.0001044 0.0001785 -0.0002607 + 2 0.0006296 -0.0037839 0.0038539 -0.0000948 -0.0000687 0.0001260 + 3 0.0000955 -0.0035497 0.0034058 0.0000625 0.0000320 0.0001166 + 7 8 9 10 + 1 -0.0001938 -0.0002156 0.0017557 0.0019166 + 2 0.0009938 0.0010233 -0.0013176 -0.0013617 + 3 0.0017379 0.0003905 -0.0005636 -0.0017275 + Max gradient component = 3.997E-03 + RMS gradient = 1.758E-03 + Gradient time: CPU 6.05 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3347384427 -0.2078412013 -0.2364211857 + 2 C 0.0066548667 0.3992572897 0.1832829623 + 3 N -1.0989997597 -0.5366074613 -0.0128913629 + 4 H 2.1567908685 0.4916766134 -0.0821127069 + 5 H 1.3074626271 -0.4914016133 -1.2875346111 + 6 H 1.5325930312 -1.1081621548 0.3448950243 + 7 H -0.1751541402 1.3202670535 -0.3750857076 + 8 H 0.0659158120 0.7129588579 1.2299141455 + 9 H -1.5054276294 -0.8535385370 0.8515865241 + 10 H -1.8205772657 -0.1782113139 -0.6152753415 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149388260 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 0.000 0.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.947444 0.021711 0.045001 0.072638 0.079296 0.083147 + 0.084174 0.115746 0.137928 0.159917 0.160000 0.161227 + 0.166661 0.232071 0.329292 0.346490 0.347499 0.348033 + 0.349363 0.353103 0.367276 0.461084 0.478471 1.071624 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000054 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00014563 + Step Taken. Stepsize is 0.074789 + + Maximum Tolerance Cnvgd? + Gradient 0.001229 0.000300 NO + Displacement 0.037806 0.001200 NO + Energy change -0.000380 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.066279 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3351665788 -0.2066444685 -0.2369506668 + 2 C 0.0048775028 0.3969899402 0.1883992836 + 3 N -1.0967013162 -0.5435144447 -0.0100724343 + 4 H 2.1547806619 0.4960457408 -0.0843377125 + 5 H 1.3038365268 -0.4865593097 -1.2890103316 + 6 H 1.5399398856 -1.1085090034 0.3397900500 + 7 H -0.1719670916 1.3152082192 -0.3765034582 + 8 H 0.0677250310 0.7049010059 1.2354114455 + 9 H -1.5220093260 -0.8338837626 0.8552460118 + 10 H -1.8116515999 -0.1856363844 -0.6216144469 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8803876193 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521501 + N ( 3) 2.465550 1.461990 + H ( 4) 1.090335 2.169396 3.414431 + H ( 5) 1.089111 2.156547 2.720571 1.772246 + H ( 6) 1.089918 2.155426 2.719099 1.769890 1.759419 + H ( 7) 2.146384 1.092481 2.108140 2.483977 2.501406 3.052557 + H ( 8) 2.145967 1.093158 2.113211 2.478136 3.052909 2.501602 + H ( 9) 3.122463 2.071501 1.006964 4.021233 3.564249 3.117154 + H ( 10) 3.170311 2.072524 1.006585 4.060288 3.200350 3.606821 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740172 + H ( 9) 2.821067 2.244914 + H ( 10) 2.236332 2.788128 1.638668 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17679 function pairs ( 22143 Cartesian) + Smallest overlap matrix eigenvalue = 8.44E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0878222302 3.49E-02 + 2 -134.9339645587 1.34E-02 + 3 -135.0968413385 4.02E-03 + 4 -135.1179462581 2.95E-03 + 5 -135.1492234516 2.68E-04 + 6 -135.1494782217 6.55E-05 + 7 -135.1494959493 1.40E-05 + 8 -135.1494968039 1.97E-06 + 9 -135.1494968211 8.25E-07 + 10 -135.1494968241 2.17E-07 + 11 -135.1494968243 3.35E-08 + 12 -135.1494968240 4.88E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.02 s wall 25.32 s + SCF energy in the final basis set = -135.1494968240 + Total energy in the final basis set = -135.1494968240 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.513 -0.980 -0.821 -0.683 -0.570 -0.528 + -0.476 -0.441 -0.425 -0.392 -0.298 + -- Virtual -- + 0.067 0.105 0.107 0.126 0.156 0.165 0.181 0.230 + 0.247 0.295 0.314 0.352 0.365 0.372 0.460 0.461 + 0.480 0.499 0.504 0.510 0.520 0.533 0.555 0.572 + 0.591 0.626 0.630 0.652 0.713 0.823 0.831 0.883 + 0.894 0.966 1.014 1.016 1.060 1.081 1.091 1.106 + 1.124 1.136 1.152 1.177 1.205 1.215 1.249 1.273 + 1.309 1.328 1.373 1.385 1.419 1.426 1.465 1.529 + 1.545 1.590 1.606 1.631 1.698 1.736 1.809 1.870 + 2.250 2.293 2.308 2.311 2.422 2.440 2.475 2.520 + 2.579 2.634 2.656 2.781 2.796 2.813 2.836 2.845 + 2.895 2.926 2.948 2.977 3.010 3.020 3.076 3.092 + 3.102 3.121 3.139 3.172 3.215 3.242 3.263 3.293 + 3.302 3.336 3.381 3.424 3.440 3.468 3.480 3.501 + 3.506 3.531 3.580 3.598 3.623 3.660 3.723 3.748 + 3.785 3.792 3.809 3.812 3.859 3.874 3.903 3.949 + 3.978 3.997 4.006 4.012 4.047 4.061 4.069 4.124 + 4.135 4.191 4.230 4.242 4.259 4.284 4.324 4.341 + 4.424 4.448 4.480 4.641 4.720 4.743 4.810 4.812 + 4.814 4.826 4.860 4.989 4.995 5.019 5.119 5.150 + 5.246 5.273 5.294 5.305 5.336 5.390 5.404 5.470 + 5.475 5.541 5.672 5.713 5.794 5.838 5.849 5.912 + 5.974 6.128 6.158 6.721 11.687 13.100 13.410 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.513 -0.980 -0.821 -0.683 -0.570 -0.528 + -0.476 -0.441 -0.425 -0.392 -0.298 + -- Virtual -- + 0.067 0.105 0.107 0.126 0.156 0.165 0.181 0.230 + 0.247 0.295 0.314 0.352 0.365 0.372 0.460 0.461 + 0.480 0.499 0.504 0.510 0.520 0.533 0.555 0.572 + 0.591 0.626 0.630 0.652 0.713 0.823 0.831 0.883 + 0.894 0.966 1.014 1.016 1.060 1.081 1.091 1.106 + 1.124 1.136 1.152 1.177 1.205 1.215 1.249 1.273 + 1.309 1.328 1.373 1.385 1.419 1.426 1.465 1.529 + 1.545 1.590 1.606 1.631 1.698 1.736 1.809 1.870 + 2.250 2.293 2.308 2.311 2.422 2.440 2.475 2.520 + 2.579 2.634 2.656 2.781 2.796 2.813 2.836 2.845 + 2.895 2.926 2.948 2.977 3.010 3.020 3.076 3.092 + 3.102 3.121 3.139 3.172 3.215 3.242 3.263 3.293 + 3.302 3.336 3.381 3.424 3.440 3.468 3.480 3.501 + 3.506 3.531 3.580 3.598 3.623 3.660 3.723 3.748 + 3.785 3.792 3.809 3.812 3.859 3.874 3.903 3.949 + 3.978 3.997 4.006 4.012 4.047 4.061 4.069 4.124 + 4.135 4.191 4.230 4.242 4.259 4.284 4.324 4.341 + 4.424 4.448 4.480 4.641 4.720 4.743 4.810 4.812 + 4.814 4.826 4.860 4.989 4.995 5.019 5.119 5.150 + 5.246 5.273 5.294 5.305 5.336 5.390 5.404 5.470 + 5.475 5.541 5.672 5.713 5.794 5.838 5.849 5.912 + 5.974 6.128 6.158 6.721 11.687 13.100 13.410 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.278948 0.000000 + 2 C -0.141639 0.000000 + 3 N -0.429604 0.000000 + 4 H 0.086686 0.000000 + 5 H 0.103959 0.000000 + 6 H 0.100325 0.000000 + 7 H 0.101527 0.000000 + 8 H 0.100592 0.000000 + 9 H 0.178271 0.000000 + 10 H 0.178831 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7122 Y 0.9256 Z 0.5313 + Tot 1.2831 + Quadrupole Moments (Debye-Ang) + XX -19.1110 XY -0.1489 YY -22.4272 + XZ -0.1401 YZ -1.3910 ZZ -19.7301 + Octopole Moments (Debye-Ang^2) + XXX -14.9707 XXY 1.6448 XYY -1.5973 + YYY 8.2711 XXZ 0.2939 XYZ 1.7277 + YYZ 1.7137 XZZ -4.8321 YZZ 1.3790 + ZZZ 1.7046 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.3011 XXXY -0.5812 XXYY -40.0799 + XYYY -7.0707 YYYY -63.4743 XXXZ 10.6650 + XXYZ -3.3895 XYYZ 1.6452 YYYZ -5.2655 + XXZZ -34.8918 XYZZ -1.1246 YYZZ -16.9782 + XZZZ 6.6634 YZZZ -2.9327 ZZZZ -41.9241 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004582 -0.0006892 -0.0024652 0.0000532 0.0001018 -0.0000650 + 2 0.0006467 -0.0025961 0.0033392 -0.0000794 -0.0000816 -0.0000247 + 3 -0.0002293 -0.0016033 0.0025886 0.0000889 -0.0000008 0.0000740 + 7 8 9 10 + 1 0.0004666 0.0002512 0.0012407 0.0015641 + 2 0.0005949 0.0003814 -0.0009451 -0.0012352 + 3 0.0006130 0.0002546 -0.0005772 -0.0012086 + Max gradient component = 3.339E-03 + RMS gradient = 1.209E-03 + Gradient time: CPU 5.95 s wall 6.30 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3351665788 -0.2066444685 -0.2369506668 + 2 C 0.0048775028 0.3969899402 0.1883992836 + 3 N -1.0967013162 -0.5435144447 -0.0100724343 + 4 H 2.1547806619 0.4960457408 -0.0843377125 + 5 H 1.3038365268 -0.4865593097 -1.2890103316 + 6 H 1.5399398856 -1.1085090034 0.3397900500 + 7 H -0.1719670916 1.3152082192 -0.3765034582 + 8 H 0.0677250310 0.7049010059 1.2354114455 + 9 H -1.5220093260 -0.8338837626 0.8552460118 + 10 H -1.8116515999 -0.1856363844 -0.6216144469 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149496824 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 0.000 0.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011569 0.045012 0.072664 0.080803 0.083016 0.084162 + 0.116645 0.137054 0.159916 0.159999 0.160000 0.162260 + 0.164804 0.231713 0.325039 0.344918 0.346641 0.348136 + 0.348792 0.349656 0.372838 0.460851 0.467907 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00014286 + Step Taken. Stepsize is 0.097353 + + Maximum Tolerance Cnvgd? + Gradient 0.001564 0.000300 NO + Displacement 0.048098 0.001200 NO + Energy change -0.000109 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079945 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3374808904 -0.2058567463 -0.2378543205 + 2 C 0.0049044023 0.3933948089 0.1926231645 + 3 N -1.0929271775 -0.5550715481 -0.0084474174 + 4 H 2.1539024440 0.5009044075 -0.0874411456 + 5 H 1.3020389624 -0.4820964075 -1.2907941290 + 6 H 1.5487085223 -1.1086250287 0.3348553348 + 7 H -0.1753887779 1.3088077132 -0.3754993376 + 8 H 0.0679267474 0.6944319316 1.2402373062 + 9 H -1.5413596224 -0.8071088351 0.8587575046 + 10 H -1.8012895376 -0.1903827626 -0.6260792195 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8346082322 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523212 + N ( 3) 2.466062 1.464668 + H ( 4) 1.090266 2.169836 3.415147 + H ( 5) 1.089150 2.156286 2.717646 1.772010 + H ( 6) 1.089772 2.158616 2.720757 1.770644 1.759580 + H ( 7) 2.145211 1.092360 2.109656 2.482193 2.495575 3.053047 + H ( 8) 2.146402 1.091829 2.113777 2.480217 3.051782 2.502688 + H ( 9) 3.138755 2.067819 1.008295 4.032512 3.579263 3.148636 + H ( 10) 3.162726 2.067222 1.008089 4.051117 3.187098 3.604033 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745642 + H ( 9) 2.804705 2.233821 + H ( 10) 2.225739 2.785678 1.628697 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000013 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17679 function pairs ( 22143 Cartesian) + Smallest overlap matrix eigenvalue = 8.32E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0834403291 3.48E-02 + 2 -134.9334653605 1.34E-02 + 3 -135.0968613717 4.03E-03 + 4 -135.1179552164 2.96E-03 + 5 -135.1493048321 2.72E-04 + 6 -135.1495678452 6.60E-05 + 7 -135.1495858458 1.41E-05 + 8 -135.1495867123 1.98E-06 + 9 -135.1495867294 8.35E-07 + 10 -135.1495867325 2.16E-07 + 11 -135.1495867327 3.34E-08 + 12 -135.1495867325 4.92E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.82 s wall 25.78 s + SCF energy in the final basis set = -135.1495867325 + Total energy in the final basis set = -135.1495867325 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.513 -0.981 -0.822 -0.683 -0.569 -0.528 + -0.476 -0.440 -0.425 -0.393 -0.300 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.156 0.165 0.182 0.229 + 0.246 0.294 0.314 0.352 0.365 0.372 0.459 0.460 + 0.482 0.497 0.504 0.509 0.517 0.532 0.554 0.571 + 0.591 0.625 0.630 0.651 0.713 0.823 0.832 0.886 + 0.893 0.967 1.014 1.016 1.056 1.082 1.093 1.101 + 1.126 1.135 1.151 1.174 1.204 1.214 1.249 1.275 + 1.306 1.327 1.370 1.381 1.419 1.426 1.465 1.534 + 1.546 1.591 1.607 1.631 1.695 1.734 1.809 1.869 + 2.243 2.293 2.306 2.308 2.420 2.442 2.468 2.520 + 2.579 2.638 2.654 2.783 2.794 2.816 2.837 2.842 + 2.897 2.924 2.947 2.981 3.008 3.019 3.078 3.095 + 3.097 3.122 3.142 3.171 3.203 3.240 3.267 3.294 + 3.306 3.335 3.376 3.424 3.439 3.463 3.479 3.495 + 3.504 3.523 3.583 3.595 3.627 3.662 3.718 3.741 + 3.781 3.791 3.811 3.813 3.861 3.870 3.900 3.950 + 3.978 3.998 4.006 4.010 4.044 4.060 4.068 4.119 + 4.135 4.191 4.229 4.240 4.242 4.283 4.321 4.347 + 4.434 4.442 4.484 4.636 4.728 4.749 4.810 4.815 + 4.817 4.828 4.848 4.986 4.991 5.017 5.129 5.146 + 5.252 5.279 5.292 5.306 5.335 5.389 5.400 5.471 + 5.474 5.549 5.660 5.708 5.794 5.837 5.845 5.906 + 5.955 6.118 6.158 6.727 11.678 13.071 13.394 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.513 -0.981 -0.822 -0.683 -0.569 -0.528 + -0.476 -0.440 -0.425 -0.393 -0.300 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.156 0.165 0.182 0.229 + 0.246 0.294 0.314 0.352 0.365 0.372 0.459 0.460 + 0.482 0.497 0.504 0.509 0.517 0.532 0.554 0.571 + 0.591 0.625 0.630 0.651 0.713 0.823 0.832 0.886 + 0.893 0.967 1.014 1.016 1.056 1.082 1.093 1.101 + 1.126 1.135 1.151 1.174 1.204 1.214 1.249 1.275 + 1.306 1.327 1.370 1.381 1.419 1.426 1.465 1.534 + 1.546 1.591 1.607 1.631 1.695 1.734 1.809 1.869 + 2.243 2.293 2.306 2.308 2.420 2.442 2.468 2.520 + 2.579 2.638 2.654 2.783 2.794 2.816 2.837 2.842 + 2.897 2.924 2.947 2.981 3.008 3.019 3.078 3.095 + 3.097 3.122 3.142 3.171 3.203 3.240 3.267 3.294 + 3.306 3.335 3.376 3.424 3.439 3.463 3.479 3.495 + 3.504 3.523 3.583 3.595 3.627 3.662 3.718 3.741 + 3.781 3.791 3.811 3.813 3.861 3.870 3.900 3.950 + 3.978 3.998 4.006 4.010 4.044 4.060 4.068 4.119 + 4.135 4.191 4.229 4.240 4.242 4.283 4.321 4.347 + 4.434 4.442 4.484 4.636 4.728 4.749 4.810 4.815 + 4.817 4.828 4.848 4.986 4.991 5.017 5.129 5.146 + 5.252 5.279 5.292 5.306 5.335 5.389 5.400 5.471 + 5.474 5.549 5.660 5.708 5.794 5.837 5.845 5.906 + 5.955 6.118 6.158 6.727 11.678 13.071 13.394 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.279679 0.000000 + 2 C -0.143366 0.000000 + 3 N -0.423992 0.000000 + 4 H 0.086892 0.000000 + 5 H 0.103945 0.000000 + 6 H 0.101331 0.000000 + 7 H 0.100992 0.000000 + 8 H 0.101464 0.000000 + 9 H 0.176094 0.000000 + 10 H 0.176320 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7183 Y 0.9859 Z 0.5272 + Tot 1.3289 + Quadrupole Moments (Debye-Ang) + XX -19.0744 XY -0.2284 YY -22.5678 + XZ -0.1644 YZ -1.3319 ZZ -19.6920 + Octopole Moments (Debye-Ang^2) + XXX -15.0899 XXY 1.7807 XYY -1.4487 + YYY 8.6587 XXZ 0.4082 XYZ 1.6630 + YYZ 1.6097 XZZ -4.8988 YZZ 1.4858 + ZZZ 1.6652 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.4013 XXXY -0.8630 XXYY -40.2486 + XYYY -7.4994 YYYY -63.8557 XXXZ 10.4825 + XXYZ -3.3532 XYYZ 1.7977 YYYZ -5.1780 + XXZZ -34.8569 XYZZ -1.2020 YYZZ -17.0821 + XZZZ 6.7667 YZZZ -2.8919 ZZZZ -41.9737 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003288 -0.0016413 -0.0004778 -0.0000351 -0.0000205 0.0000726 + 2 0.0001143 -0.0008106 0.0019119 0.0000012 -0.0000225 -0.0000931 + 3 -0.0002765 0.0000435 0.0013818 0.0000685 -0.0000274 -0.0000155 + 7 8 9 10 + 1 0.0003431 0.0003712 0.0003114 0.0007477 + 2 0.0000850 -0.0002005 -0.0003431 -0.0006425 + 3 -0.0001326 -0.0000567 -0.0003360 -0.0006492 + Max gradient component = 1.912E-03 + RMS gradient = 6.167E-04 + Gradient time: CPU 5.99 s wall 6.28 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3374808904 -0.2058567463 -0.2378543205 + 2 C 0.0049044023 0.3933948089 0.1926231645 + 3 N -1.0929271775 -0.5550715481 -0.0084474174 + 4 H 2.1539024440 0.5009044075 -0.0874411456 + 5 H 1.3020389624 -0.4820964075 -1.2907941290 + 6 H 1.5487085223 -1.1086250287 0.3348553348 + 7 H -0.1753887779 1.3088077132 -0.3754993376 + 8 H 0.0679267474 0.6944319316 1.2402373062 + 9 H -1.5413596224 -0.8071088351 0.8587575046 + 10 H -1.8012895376 -0.1903827626 -0.6260792195 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149586732 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 0.000 0.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010450 0.045017 0.071072 0.078496 0.083171 0.084190 + 0.105058 0.134503 0.159800 0.159999 0.160003 0.163195 + 0.164632 0.231620 0.325324 0.343263 0.346644 0.348129 + 0.348428 0.349526 0.372506 0.460464 0.464815 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003547 + Step Taken. Stepsize is 0.036367 + + Maximum Tolerance Cnvgd? + Gradient 0.001121 0.000300 NO + Displacement 0.017098 0.001200 NO + Energy change -0.000090 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.026442 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3387836307 -0.2056671609 -0.2383870393 + 2 C 0.0061638848 0.3920756315 0.1922521957 + 3 N -1.0913562762 -0.5606582124 -0.0094775906 + 4 H 2.1548048083 0.5015796240 -0.0882896849 + 5 H 1.3033169320 -0.4814752696 -1.2913978131 + 6 H 1.5500103201 -1.1082980315 0.3342419291 + 7 H -0.1796615858 1.3077840474 -0.3733125388 + 8 H 0.0667363337 0.6910023711 1.2404558306 + 9 H -1.5455450961 -0.7976957237 0.8598325305 + 10 H -1.7992560983 -0.1902497429 -0.6255600788 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8067021669 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522702 + N ( 3) 2.466576 1.467292 + H ( 4) 1.090237 2.169643 3.416449 + H ( 5) 1.089110 2.155670 2.717361 1.771693 + H ( 6) 1.089616 2.157486 2.719351 1.770880 1.759679 + H ( 7) 2.148119 1.092207 2.110602 2.486149 2.498711 3.054480 + H ( 8) 2.146881 1.091676 2.114277 2.482232 3.051904 2.501761 + H ( 9) 3.142600 2.066161 1.009046 4.034804 3.583825 3.155183 + H ( 10) 3.161872 2.065783 1.008901 4.049924 3.186552 3.603001 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745102 + H ( 9) 2.796306 2.227229 + H ( 10) 2.220545 2.782184 1.624731 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000013 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17679 function pairs ( 22143 Cartesian) + Smallest overlap matrix eigenvalue = 8.27E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0808885062 3.48E-02 + 2 -134.9331890227 1.34E-02 + 3 -135.0968424726 4.03E-03 + 4 -135.1179281498 2.96E-03 + 5 -135.1493221421 2.75E-04 + 6 -135.1495901131 6.64E-05 + 7 -135.1496083236 1.41E-05 + 8 -135.1496091968 1.99E-06 + 9 -135.1496092141 8.47E-07 + 10 -135.1496092172 2.14E-07 + 11 -135.1496092174 3.33E-08 + 12 -135.1496092172 4.96E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 26.17 s + SCF energy in the final basis set = -135.1496092172 + Total energy in the final basis set = -135.1496092172 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.513 -0.981 -0.822 -0.683 -0.569 -0.528 + -0.476 -0.440 -0.425 -0.393 -0.301 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.156 0.165 0.182 0.229 + 0.245 0.294 0.314 0.351 0.364 0.371 0.459 0.460 + 0.483 0.495 0.504 0.509 0.517 0.532 0.554 0.570 + 0.591 0.624 0.630 0.651 0.714 0.823 0.832 0.887 + 0.892 0.968 1.013 1.016 1.055 1.082 1.094 1.100 + 1.126 1.134 1.151 1.172 1.204 1.213 1.249 1.276 + 1.306 1.326 1.368 1.379 1.419 1.426 1.465 1.536 + 1.546 1.591 1.607 1.631 1.695 1.732 1.809 1.867 + 2.238 2.293 2.304 2.307 2.419 2.442 2.466 2.521 + 2.578 2.640 2.653 2.783 2.794 2.816 2.836 2.839 + 2.897 2.924 2.946 2.983 3.008 3.018 3.080 3.094 + 3.096 3.123 3.143 3.172 3.198 3.241 3.268 3.295 + 3.307 3.334 3.373 3.424 3.438 3.461 3.479 3.493 + 3.504 3.520 3.584 3.592 3.628 3.662 3.716 3.737 + 3.779 3.791 3.811 3.813 3.862 3.868 3.900 3.950 + 3.978 4.001 4.004 4.010 4.043 4.061 4.068 4.117 + 4.135 4.191 4.222 4.239 4.239 4.284 4.319 4.349 + 4.438 4.439 4.487 4.633 4.730 4.751 4.810 4.816 + 4.818 4.827 4.844 4.985 4.988 5.016 5.133 5.144 + 5.254 5.280 5.292 5.307 5.335 5.387 5.400 5.471 + 5.473 5.553 5.654 5.705 5.796 5.837 5.843 5.903 + 5.944 6.113 6.157 6.729 11.668 13.047 13.392 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.513 -0.981 -0.822 -0.683 -0.569 -0.528 + -0.476 -0.440 -0.425 -0.393 -0.301 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.156 0.165 0.182 0.229 + 0.245 0.294 0.314 0.351 0.364 0.371 0.459 0.460 + 0.483 0.495 0.504 0.509 0.517 0.532 0.554 0.570 + 0.591 0.624 0.630 0.651 0.714 0.823 0.832 0.887 + 0.892 0.968 1.013 1.016 1.055 1.082 1.094 1.100 + 1.126 1.134 1.151 1.172 1.204 1.213 1.249 1.276 + 1.306 1.326 1.368 1.379 1.419 1.426 1.465 1.536 + 1.546 1.591 1.607 1.631 1.695 1.732 1.809 1.867 + 2.238 2.293 2.304 2.307 2.419 2.442 2.466 2.521 + 2.578 2.640 2.653 2.783 2.794 2.816 2.836 2.839 + 2.897 2.924 2.946 2.983 3.008 3.018 3.080 3.094 + 3.096 3.123 3.143 3.172 3.198 3.241 3.268 3.295 + 3.307 3.334 3.373 3.424 3.438 3.461 3.479 3.493 + 3.504 3.520 3.584 3.592 3.628 3.662 3.716 3.737 + 3.779 3.791 3.811 3.813 3.862 3.868 3.900 3.950 + 3.978 4.001 4.004 4.010 4.043 4.061 4.068 4.117 + 4.135 4.191 4.222 4.239 4.239 4.284 4.319 4.349 + 4.438 4.439 4.487 4.633 4.730 4.751 4.810 4.816 + 4.818 4.827 4.844 4.985 4.988 5.016 5.133 5.144 + 5.254 5.280 5.292 5.307 5.335 5.387 5.400 5.471 + 5.473 5.553 5.654 5.705 5.796 5.837 5.843 5.903 + 5.944 6.113 6.157 6.729 11.668 13.047 13.392 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.279765 0.000000 + 2 C -0.144147 0.000000 + 3 N -0.422021 0.000000 + 4 H 0.087099 0.000000 + 5 H 0.104110 0.000000 + 6 H 0.101818 0.000000 + 7 H 0.100903 0.000000 + 8 H 0.101600 0.000000 + 9 H 0.175143 0.000000 + 10 H 0.175260 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7133 Y 1.0147 Z 0.5311 + Tot 1.3493 + Quadrupole Moments (Debye-Ang) + XX -19.0572 XY -0.2787 YY -22.6182 + XZ -0.1824 YZ -1.3144 ZZ -19.6916 + Octopole Moments (Debye-Ang^2) + XXX -15.1155 XXY 1.8718 XYY -1.3940 + YYY 8.8416 XXZ 0.4596 XYZ 1.6443 + YYZ 1.6001 XZZ -4.9076 YZZ 1.5325 + ZZZ 1.6967 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.4193 XXXY -1.0309 XXYY -40.3480 + XYYY -7.6912 YYYY -64.0481 XXXZ 10.3898 + XXYZ -3.3409 XYYZ 1.8397 YYYZ -5.1559 + XXZZ -34.8628 XYZZ -1.2540 YYZZ -17.1291 + XZZZ 6.7588 YZZZ -2.8848 ZZZZ -41.9670 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003864 -0.0006024 -0.0001366 -0.0000336 -0.0000408 0.0000328 + 2 -0.0001399 -0.0002020 0.0008315 0.0000129 0.0000266 -0.0000445 + 3 -0.0001009 -0.0000497 0.0008197 0.0000271 -0.0000095 -0.0000285 + 7 8 9 10 + 1 -0.0000772 0.0001795 -0.0000320 0.0003239 + 2 0.0000416 -0.0001848 -0.0000507 -0.0002908 + 3 0.0000426 -0.0000931 -0.0001130 -0.0004946 + Max gradient component = 8.315E-04 + RMS gradient = 2.893E-04 + Gradient time: CPU 5.97 s wall 6.57 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3387836307 -0.2056671609 -0.2383870393 + 2 C 0.0061638848 0.3920756315 0.1922521957 + 3 N -1.0913562762 -0.5606582124 -0.0094775906 + 4 H 2.1548048083 0.5015796240 -0.0882896849 + 5 H 1.3033169320 -0.4814752696 -1.2913978131 + 6 H 1.5500103201 -1.1082980315 0.3342419291 + 7 H -0.1796615858 1.3077840474 -0.3733125388 + 8 H 0.0667363337 0.6910023711 1.2404558306 + 9 H -1.5455450961 -0.7976957237 0.8598325305 + 10 H -1.7992560983 -0.1902497429 -0.6255600788 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149609217 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 0.000 0.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011580 0.044821 0.055181 0.075588 0.083088 0.084170 + 0.099394 0.134660 0.159411 0.160000 0.160089 0.160739 + 0.164689 0.231984 0.327654 0.340991 0.346647 0.347518 + 0.348170 0.349383 0.355217 0.460557 0.466818 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000698 + Step Taken. Stepsize is 0.010705 + + Maximum Tolerance Cnvgd? + Gradient 0.000517 0.000300 NO + Displacement 0.006264 0.001200 NO + Energy change -0.000022 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009207 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3389523724 -0.2055895838 -0.2386397679 + 2 C 0.0069446206 0.3919929374 0.1910407045 + 3 N -1.0909471331 -0.5621643044 -0.0106081149 + 4 H 2.1555064654 0.5009606165 -0.0881739820 + 5 H 1.3045836883 -0.4820703830 -1.2914934470 + 6 H 1.5487990145 -1.1079907669 0.3348038442 + 7 H -0.1814733644 1.3087232833 -0.3718863988 + 8 H 0.0657505190 0.6908040764 1.2395913801 + 9 H -1.5442044315 -0.7968383966 0.8600800165 + 10 H -1.7999148980 -0.1894299460 -0.6243564942 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8009617245 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521833 + N ( 3) 2.466486 1.468484 + H ( 4) 1.090236 2.169367 3.416974 + H ( 5) 1.089093 2.155403 2.717655 1.771552 + H ( 6) 1.089588 2.155907 2.717627 1.770799 1.759619 + H ( 7) 2.150022 1.092146 2.111370 2.488865 2.502196 3.055120 + H ( 8) 2.147029 1.091881 2.114445 2.483160 3.052332 2.500747 + H ( 9) 3.141553 2.065671 1.009263 4.033773 3.583844 3.152682 + H ( 10) 3.162519 2.065833 1.009085 4.050863 3.188828 3.602447 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743503 + H ( 9) 2.794310 2.224649 + H ( 10) 2.219810 2.780256 1.624157 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17679 function pairs ( 22143 Cartesian) + Smallest overlap matrix eigenvalue = 8.25E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0803089138 3.48E-02 + 2 -134.9331226638 1.34E-02 + 3 -135.0968297229 4.03E-03 + 4 -135.1179148928 2.96E-03 + 5 -135.1493246286 2.76E-04 + 6 -135.1495939686 6.66E-05 + 7 -135.1496122663 1.41E-05 + 8 -135.1496131420 2.00E-06 + 9 -135.1496131593 8.51E-07 + 10 -135.1496131625 2.14E-07 + 11 -135.1496131627 3.32E-08 + 12 -135.1496131624 4.98E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.75 s wall 25.57 s + SCF energy in the final basis set = -135.1496131624 + Total energy in the final basis set = -135.1496131624 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.513 -0.980 -0.822 -0.683 -0.568 -0.528 + -0.476 -0.440 -0.425 -0.393 -0.302 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.156 0.165 0.182 0.229 + 0.245 0.294 0.314 0.351 0.364 0.371 0.459 0.460 + 0.483 0.495 0.504 0.509 0.517 0.532 0.554 0.570 + 0.592 0.623 0.630 0.650 0.714 0.822 0.832 0.888 + 0.892 0.968 1.013 1.016 1.054 1.082 1.094 1.100 + 1.126 1.134 1.151 1.172 1.204 1.212 1.249 1.276 + 1.306 1.326 1.368 1.379 1.419 1.426 1.464 1.536 + 1.547 1.591 1.607 1.631 1.695 1.732 1.810 1.866 + 2.237 2.293 2.304 2.307 2.419 2.442 2.466 2.522 + 2.577 2.641 2.653 2.783 2.795 2.816 2.836 2.838 + 2.896 2.924 2.946 2.984 3.009 3.018 3.080 3.093 + 3.096 3.124 3.143 3.172 3.197 3.242 3.268 3.295 + 3.307 3.334 3.371 3.425 3.438 3.460 3.479 3.493 + 3.504 3.519 3.585 3.591 3.628 3.662 3.716 3.736 + 3.778 3.791 3.811 3.814 3.862 3.867 3.900 3.950 + 3.979 4.002 4.003 4.010 4.043 4.061 4.068 4.117 + 4.135 4.191 4.220 4.239 4.239 4.284 4.319 4.350 + 4.439 4.440 4.487 4.632 4.730 4.752 4.810 4.816 + 4.819 4.827 4.844 4.984 4.988 5.015 5.134 5.144 + 5.254 5.280 5.292 5.307 5.335 5.386 5.400 5.471 + 5.473 5.553 5.654 5.704 5.796 5.838 5.843 5.903 + 5.941 6.111 6.155 6.730 11.664 13.037 13.394 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.513 -0.980 -0.822 -0.683 -0.568 -0.528 + -0.476 -0.440 -0.425 -0.393 -0.302 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.156 0.165 0.182 0.229 + 0.245 0.294 0.314 0.351 0.364 0.371 0.459 0.460 + 0.483 0.495 0.504 0.509 0.517 0.532 0.554 0.570 + 0.592 0.623 0.630 0.650 0.714 0.822 0.832 0.888 + 0.892 0.968 1.013 1.016 1.054 1.082 1.094 1.100 + 1.126 1.134 1.151 1.172 1.204 1.212 1.249 1.276 + 1.306 1.326 1.368 1.379 1.419 1.426 1.464 1.536 + 1.547 1.591 1.607 1.631 1.695 1.732 1.810 1.866 + 2.237 2.293 2.304 2.307 2.419 2.442 2.466 2.522 + 2.577 2.641 2.653 2.783 2.795 2.816 2.836 2.838 + 2.896 2.924 2.946 2.984 3.009 3.018 3.080 3.093 + 3.096 3.124 3.143 3.172 3.197 3.242 3.268 3.295 + 3.307 3.334 3.371 3.425 3.438 3.460 3.479 3.493 + 3.504 3.519 3.585 3.591 3.628 3.662 3.716 3.736 + 3.778 3.791 3.811 3.814 3.862 3.867 3.900 3.950 + 3.979 4.002 4.003 4.010 4.043 4.061 4.068 4.117 + 4.135 4.191 4.220 4.239 4.239 4.284 4.319 4.350 + 4.439 4.440 4.487 4.632 4.730 4.752 4.810 4.816 + 4.819 4.827 4.844 4.984 4.988 5.015 5.134 5.144 + 5.254 5.280 5.292 5.307 5.335 5.386 5.400 5.471 + 5.473 5.553 5.654 5.704 5.796 5.838 5.843 5.903 + 5.941 6.111 6.155 6.730 11.664 13.037 13.394 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.279645 0.000000 + 2 C -0.144342 0.000000 + 3 N -0.421811 0.000000 + 4 H 0.087178 0.000000 + 5 H 0.104230 0.000000 + 6 H 0.101911 0.000000 + 7 H 0.100954 0.000000 + 8 H 0.101499 0.000000 + 9 H 0.174952 0.000000 + 10 H 0.175073 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7092 Y 1.0218 Z 0.5352 + Tot 1.3540 + Quadrupole Moments (Debye-Ang) + XX -19.0535 XY -0.2954 YY -22.6240 + XZ -0.1907 YZ -1.3144 ZZ -19.6980 + Octopole Moments (Debye-Ang^2) + XXX -15.1055 XXY 1.9028 XYY -1.3870 + YYY 8.8871 XXZ 0.4722 XYZ 1.6458 + YYZ 1.6164 XZZ -4.9008 YZZ 1.5404 + ZZZ 1.7305 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.3769 XXXY -1.0898 XXYY -40.3759 + XYYY -7.7371 YYYY -64.1079 XXXZ 10.3632 + XXYZ -3.3386 XYYZ 1.8353 YYYZ -5.1595 + XXZZ -34.8647 XYZZ -1.2738 YYZZ -17.1406 + XZZZ 6.7307 YZZZ -2.8896 ZZZZ -41.9518 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001321 0.0002909 -0.0003349 -0.0000104 -0.0000080 -0.0000160 + 2 -0.0001156 -0.0002039 0.0003900 -0.0000073 0.0000237 -0.0000147 + 3 0.0000071 -0.0004945 0.0006637 0.0000124 0.0000016 -0.0000090 + 7 8 9 10 + 1 -0.0002712 0.0000161 -0.0000516 0.0002531 + 2 0.0001434 -0.0000423 0.0000256 -0.0001989 + 3 0.0003280 -0.0000343 0.0000105 -0.0004854 + Max gradient component = 6.637E-04 + RMS gradient = 2.349E-04 + Gradient time: CPU 5.95 s wall 6.20 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3389523724 -0.2055895838 -0.2386397679 + 2 C 0.0069446206 0.3919929374 0.1910407045 + 3 N -1.0909471331 -0.5621643044 -0.0106081149 + 4 H 2.1555064654 0.5009606165 -0.0881739820 + 5 H 1.3045836883 -0.4820703830 -1.2914934470 + 6 H 1.5487990145 -1.1079907669 0.3348038442 + 7 H -0.1814733644 1.3087232833 -0.3718863988 + 8 H 0.0657505190 0.6908040764 1.2395913801 + 9 H -1.5442044315 -0.7968383966 0.8600800165 + 10 H -1.7999148980 -0.1894299460 -0.6243564942 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149613162 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 0.000 0.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011871 0.042402 0.050498 0.075452 0.082918 0.084138 + 0.102459 0.134909 0.157905 0.159960 0.160035 0.160435 + 0.164602 0.231643 0.323005 0.340928 0.345268 0.346648 + 0.348150 0.349348 0.350754 0.460722 0.466559 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003170 + + Maximum Tolerance Cnvgd? + Gradient 0.000098 0.000300 YES + Displacement 0.001866 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003258 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3388146066 -0.2055330979 -0.2386812306 + 2 C 0.0070167098 0.3921092609 0.1906984392 + 3 N -1.0909607519 -0.5621053322 -0.0108845709 + 4 H 2.1556285250 0.5007132138 -0.0881467774 + 5 H 1.3047912497 -0.4824753445 -1.2914271564 + 6 H 1.5482975569 -1.1078246811 0.3351134215 + 7 H -0.1815155933 1.3092394183 -0.3715511009 + 8 H 0.0656277554 0.6910631740 1.2393093431 + 9 H -1.5434036767 -0.7975921862 0.8599645321 + 10 H -1.8002995284 -0.1891968922 -0.6240371592 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8026541699 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521588 + N ( 3) 2.466342 1.468576 + H ( 4) 1.090243 2.169351 3.417001 + H ( 5) 1.089095 2.155415 2.717675 1.771572 + H ( 6) 1.089612 2.155506 2.717206 1.770704 1.759543 + H ( 7) 2.150254 1.092152 2.111659 2.489232 2.503102 3.055131 + H ( 8) 2.146939 1.091968 2.114501 2.483239 3.052433 2.500375 + H ( 9) 3.140818 2.065698 1.009226 4.033280 3.583294 3.151243 + H ( 10) 3.162721 2.065939 1.009048 4.051237 3.189516 3.602353 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743013 + H ( 9) 2.794657 2.224630 + H ( 10) 2.220253 2.780036 1.624316 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17679 function pairs ( 22143 Cartesian) + Smallest overlap matrix eigenvalue = 8.26E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0804373573 3.48E-02 + 2 -134.9331319903 1.34E-02 + 3 -135.0968286716 4.03E-03 + 4 -135.1179154704 2.96E-03 + 5 -135.1493250115 2.75E-04 + 6 -135.1495941744 6.66E-05 + 7 -135.1496124771 1.42E-05 + 8 -135.1496133530 2.00E-06 + 9 -135.1496133704 8.51E-07 + 10 -135.1496133736 2.13E-07 + 11 -135.1496133737 3.32E-08 + 12 -135.1496133735 4.98E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.87 s wall 25.86 s + SCF energy in the final basis set = -135.1496133735 + Total energy in the final basis set = -135.1496133735 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.513 -0.980 -0.822 -0.683 -0.568 -0.528 + -0.476 -0.440 -0.425 -0.393 -0.302 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.156 0.165 0.182 0.229 + 0.245 0.294 0.313 0.351 0.364 0.371 0.459 0.460 + 0.483 0.495 0.504 0.509 0.517 0.532 0.554 0.570 + 0.592 0.623 0.630 0.650 0.714 0.822 0.832 0.888 + 0.892 0.968 1.013 1.016 1.054 1.082 1.094 1.100 + 1.126 1.134 1.151 1.173 1.204 1.212 1.249 1.276 + 1.306 1.326 1.368 1.379 1.419 1.426 1.464 1.536 + 1.547 1.591 1.607 1.631 1.695 1.732 1.810 1.866 + 2.237 2.293 2.305 2.307 2.419 2.442 2.466 2.522 + 2.577 2.641 2.653 2.783 2.795 2.816 2.836 2.838 + 2.896 2.924 2.946 2.984 3.009 3.018 3.080 3.094 + 3.096 3.123 3.143 3.172 3.197 3.242 3.268 3.295 + 3.307 3.334 3.371 3.425 3.438 3.460 3.479 3.493 + 3.504 3.519 3.585 3.590 3.628 3.661 3.716 3.736 + 3.778 3.791 3.811 3.814 3.862 3.867 3.900 3.950 + 3.979 4.002 4.004 4.010 4.043 4.061 4.068 4.117 + 4.135 4.191 4.220 4.239 4.239 4.284 4.319 4.350 + 4.439 4.439 4.487 4.631 4.730 4.751 4.810 4.816 + 4.818 4.826 4.844 4.984 4.988 5.015 5.133 5.144 + 5.254 5.280 5.292 5.307 5.335 5.386 5.400 5.472 + 5.473 5.553 5.654 5.704 5.796 5.838 5.843 5.903 + 5.941 6.111 6.155 6.730 11.664 13.036 13.395 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.513 -0.980 -0.822 -0.683 -0.568 -0.528 + -0.476 -0.440 -0.425 -0.393 -0.302 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.156 0.165 0.182 0.229 + 0.245 0.294 0.313 0.351 0.364 0.371 0.459 0.460 + 0.483 0.495 0.504 0.509 0.517 0.532 0.554 0.570 + 0.592 0.623 0.630 0.650 0.714 0.822 0.832 0.888 + 0.892 0.968 1.013 1.016 1.054 1.082 1.094 1.100 + 1.126 1.134 1.151 1.173 1.204 1.212 1.249 1.276 + 1.306 1.326 1.368 1.379 1.419 1.426 1.464 1.536 + 1.547 1.591 1.607 1.631 1.695 1.732 1.810 1.866 + 2.237 2.293 2.305 2.307 2.419 2.442 2.466 2.522 + 2.577 2.641 2.653 2.783 2.795 2.816 2.836 2.838 + 2.896 2.924 2.946 2.984 3.009 3.018 3.080 3.094 + 3.096 3.123 3.143 3.172 3.197 3.242 3.268 3.295 + 3.307 3.334 3.371 3.425 3.438 3.460 3.479 3.493 + 3.504 3.519 3.585 3.590 3.628 3.661 3.716 3.736 + 3.778 3.791 3.811 3.814 3.862 3.867 3.900 3.950 + 3.979 4.002 4.004 4.010 4.043 4.061 4.068 4.117 + 4.135 4.191 4.220 4.239 4.239 4.284 4.319 4.350 + 4.439 4.439 4.487 4.631 4.730 4.751 4.810 4.816 + 4.818 4.826 4.844 4.984 4.988 5.015 5.133 5.144 + 5.254 5.280 5.292 5.307 5.335 5.386 5.400 5.472 + 5.473 5.553 5.654 5.704 5.796 5.838 5.843 5.903 + 5.941 6.111 6.155 6.730 11.664 13.036 13.395 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.279606 0.000000 + 2 C -0.144328 0.000000 + 3 N -0.421921 0.000000 + 4 H 0.087182 0.000000 + 5 H 0.104252 0.000000 + 6 H 0.101883 0.000000 + 7 H 0.100977 0.000000 + 8 H 0.101455 0.000000 + 9 H 0.174988 0.000000 + 10 H 0.175118 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7085 Y 1.0211 Z 0.5361 + Tot 1.3535 + Quadrupole Moments (Debye-Ang) + XX -19.0537 XY -0.2952 YY -22.6206 + XZ -0.1916 YZ -1.3161 ZZ -19.7005 + Octopole Moments (Debye-Ang^2) + XXX -15.0993 XXY 1.9024 XYY -1.3904 + YYY 8.8829 XXZ 0.4715 XYZ 1.6485 + YYZ 1.6227 XZZ -4.8973 YZZ 1.5378 + ZZZ 1.7385 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.3514 XXXY -1.0923 XXYY -40.3734 + XYYY -7.7328 YYYY -64.1088 XXXZ 10.3626 + XXYZ -3.3394 XYYZ 1.8288 YYYZ -5.1635 + XXZZ -34.8638 XYZZ -1.2756 YYZZ -17.1396 + XZZZ 6.7229 YZZZ -2.8920 ZZZZ -41.9484 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000193 0.0004400 -0.0004390 0.0000048 0.0000072 -0.0000229 + 2 -0.0000487 -0.0002826 0.0003462 -0.0000202 0.0000082 -0.0000164 + 3 0.0000192 -0.0006391 0.0006950 0.0000156 0.0000041 0.0000008 + 7 8 9 10 + 1 -0.0002689 -0.0000044 -0.0000187 0.0002826 + 2 0.0001928 0.0000072 0.0000219 -0.0002085 + 3 0.0004041 -0.0000125 0.0000002 -0.0004873 + Max gradient component = 6.950E-04 + RMS gradient = 2.656E-04 + Gradient time: CPU 5.87 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3388146066 -0.2055330979 -0.2386812306 + 2 C 0.0070167098 0.3921092609 0.1906984392 + 3 N -1.0909607519 -0.5621053322 -0.0108845709 + 4 H 2.1556285250 0.5007132138 -0.0881467774 + 5 H 1.3047912497 -0.4824753445 -1.2914271564 + 6 H 1.5482975569 -1.1078246811 0.3351134215 + 7 H -0.1815155933 1.3092394183 -0.3715511009 + 8 H 0.0656277554 0.6910631740 1.2393093431 + 9 H -1.5434036767 -0.7975921862 0.8599645321 + 10 H -1.8002995284 -0.1891968922 -0.6240371592 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149613373 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 0.000 0.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011541 0.034096 0.056570 0.075374 0.081919 0.083992 + 0.100006 0.134684 0.157354 0.159708 0.160038 0.160643 + 0.164635 0.229855 0.317211 0.342494 0.346555 0.346980 + 0.348123 0.349458 0.353641 0.460141 0.464676 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001093 + + Maximum Tolerance Cnvgd? + Gradient 0.000023 0.000300 YES + Displacement 0.000687 0.001200 YES + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521588 + N ( 3) 2.466342 1.468576 + H ( 4) 1.090243 2.169351 3.417001 + H ( 5) 1.089095 2.155415 2.717675 1.771572 + H ( 6) 1.089612 2.155506 2.717206 1.770704 1.759543 + H ( 7) 2.150254 1.092152 2.111659 2.489232 2.503102 3.055131 + H ( 8) 2.146939 1.091968 2.114501 2.483239 3.052433 2.500375 + H ( 9) 3.140818 2.065698 1.009226 4.033280 3.583294 3.151243 + H ( 10) 3.162721 2.065939 1.009048 4.051237 3.189516 3.602353 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743013 + H ( 9) 2.794657 2.224630 + H ( 10) 2.220253 2.780036 1.624316 + + Final energy is -135.149613373489 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3388146066 -0.2055330979 -0.2386812306 + 2 C 0.0070167098 0.3921092609 0.1906984392 + 3 N -1.0909607519 -0.5621053322 -0.0108845709 + 4 H 2.1556285250 0.5007132138 -0.0881467774 + 5 H 1.3047912497 -0.4824753445 -1.2914271564 + 6 H 1.5482975569 -1.1078246811 0.3351134215 + 7 H -0.1815155933 1.3092394183 -0.3715511009 + 8 H 0.0656277554 0.6910631740 1.2393093431 + 9 H -1.5434036767 -0.7975921862 0.8599645321 + 10 H -1.8002995284 -0.1891968922 -0.6240371592 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.091968 +H 1 1.092152 2 105.886463 +N 1 1.468576 2 110.476969 3 119.351948 0 +H 4 1.009048 1 111.645497 2 -116.685020 0 +H 4 1.009226 1 111.613395 2 3.255388 0 +C 1 1.521588 2 109.362266 3 -118.028654 0 +H 7 1.089095 1 110.200575 2 178.378465 0 +H 7 1.089612 1 110.177072 2 -62.881362 0 +H 7 1.090243 1 111.244940 2 57.667634 0 +$end + +PES scan, value: 0.0000 energy: -135.1496133735 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521588 + N ( 3) 2.466342 1.468576 + H ( 4) 1.090243 2.169351 3.417001 + H ( 5) 1.089095 2.155415 2.717675 1.771572 + H ( 6) 1.089612 2.155506 2.717206 1.770704 1.759543 + H ( 7) 2.150254 1.092152 2.111659 2.489232 2.503102 3.055131 + H ( 8) 2.146939 1.091968 2.114501 2.483239 3.052433 2.500375 + H ( 9) 3.140818 2.065698 1.009226 4.033280 3.583294 3.151243 + H ( 10) 3.162721 2.065939 1.009048 4.051237 3.189516 3.602353 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743013 + H ( 9) 2.794657 2.224630 + H ( 10) 2.220253 2.780036 1.624316 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0804373559 3.48E-02 + 2 -134.9331319889 1.34E-02 + 3 -135.0968286703 4.03E-03 + 4 -135.1179154691 2.96E-03 + 5 -135.1493250102 2.75E-04 + 6 -135.1495941731 6.66E-05 + 7 -135.1496124758 1.42E-05 + 8 -135.1496133517 2.00E-06 + 9 -135.1496133690 8.51E-07 + 10 -135.1496133722 2.13E-07 + 11 -135.1496133724 3.32E-08 + 12 -135.1496133721 4.98E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.86 s wall 24.01 s + SCF energy in the final basis set = -135.1496133721 + Total energy in the final basis set = -135.1496133721 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.513 -0.980 -0.822 -0.683 -0.568 -0.528 + -0.476 -0.440 -0.425 -0.393 -0.302 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.156 0.165 0.182 0.229 + 0.245 0.294 0.313 0.351 0.364 0.371 0.459 0.460 + 0.483 0.495 0.504 0.509 0.517 0.532 0.554 0.570 + 0.592 0.623 0.630 0.650 0.714 0.822 0.832 0.888 + 0.892 0.968 1.013 1.016 1.054 1.082 1.094 1.100 + 1.126 1.134 1.151 1.173 1.204 1.212 1.249 1.276 + 1.306 1.326 1.368 1.379 1.419 1.426 1.464 1.536 + 1.547 1.591 1.607 1.631 1.695 1.732 1.810 1.866 + 2.237 2.293 2.305 2.307 2.419 2.442 2.466 2.522 + 2.577 2.641 2.653 2.783 2.795 2.816 2.836 2.838 + 2.896 2.924 2.946 2.984 3.009 3.018 3.080 3.094 + 3.096 3.123 3.143 3.172 3.197 3.242 3.268 3.295 + 3.307 3.334 3.371 3.425 3.438 3.460 3.479 3.493 + 3.504 3.519 3.585 3.590 3.628 3.661 3.716 3.736 + 3.778 3.791 3.811 3.814 3.862 3.867 3.900 3.950 + 3.979 4.002 4.004 4.010 4.043 4.061 4.068 4.117 + 4.135 4.191 4.220 4.239 4.239 4.284 4.319 4.350 + 4.439 4.439 4.487 4.631 4.730 4.751 4.810 4.816 + 4.818 4.826 4.844 4.984 4.988 5.015 5.133 5.144 + 5.254 5.280 5.292 5.307 5.335 5.386 5.400 5.472 + 5.473 5.553 5.654 5.704 5.796 5.838 5.843 5.903 + 5.941 6.111 6.155 6.730 11.664 13.036 13.395 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.513 -0.980 -0.822 -0.683 -0.568 -0.528 + -0.476 -0.440 -0.425 -0.393 -0.302 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.156 0.165 0.182 0.229 + 0.245 0.294 0.313 0.351 0.364 0.371 0.459 0.460 + 0.483 0.495 0.504 0.509 0.517 0.532 0.554 0.570 + 0.592 0.623 0.630 0.650 0.714 0.822 0.832 0.888 + 0.892 0.968 1.013 1.016 1.054 1.082 1.094 1.100 + 1.126 1.134 1.151 1.173 1.204 1.212 1.249 1.276 + 1.306 1.326 1.368 1.379 1.419 1.426 1.464 1.536 + 1.547 1.591 1.607 1.631 1.695 1.732 1.810 1.866 + 2.237 2.293 2.305 2.307 2.419 2.442 2.466 2.522 + 2.577 2.641 2.653 2.783 2.795 2.816 2.836 2.838 + 2.896 2.924 2.946 2.984 3.009 3.018 3.080 3.094 + 3.096 3.123 3.143 3.172 3.197 3.242 3.268 3.295 + 3.307 3.334 3.371 3.425 3.438 3.460 3.479 3.493 + 3.504 3.519 3.585 3.590 3.628 3.661 3.716 3.736 + 3.778 3.791 3.811 3.814 3.862 3.867 3.900 3.950 + 3.979 4.002 4.004 4.010 4.043 4.061 4.068 4.117 + 4.135 4.191 4.220 4.239 4.239 4.284 4.319 4.350 + 4.439 4.439 4.487 4.631 4.730 4.751 4.810 4.816 + 4.818 4.826 4.844 4.984 4.988 5.015 5.133 5.144 + 5.254 5.280 5.292 5.307 5.335 5.386 5.400 5.472 + 5.473 5.553 5.654 5.704 5.796 5.838 5.843 5.903 + 5.941 6.111 6.155 6.730 11.664 13.036 13.395 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.279606 0.000000 + 2 C -0.144328 0.000000 + 3 N -0.421921 0.000000 + 4 H 0.087182 0.000000 + 5 H 0.104252 0.000000 + 6 H 0.101883 0.000000 + 7 H 0.100977 0.000000 + 8 H 0.101455 0.000000 + 9 H 0.174988 0.000000 + 10 H 0.175118 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7085 Y 1.0211 Z 0.5361 + Tot 1.3535 + Quadrupole Moments (Debye-Ang) + XX -19.0537 XY -0.2952 YY -22.6206 + XZ -0.1916 YZ -1.3161 ZZ -19.7005 + Octopole Moments (Debye-Ang^2) + XXX -15.0993 XXY 1.9024 XYY -1.3904 + YYY 8.8829 XXZ 0.4715 XYZ 1.6485 + YYZ 1.6227 XZZ -4.8973 YZZ 1.5378 + ZZZ 1.7385 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.3514 XXXY -1.0923 XXYY -40.3734 + XYYY -7.7328 YYYY -64.1088 XXXZ 10.3626 + XXYZ -3.3394 XYYZ 1.8288 YYYZ -5.1635 + XXZZ -34.8638 XYZZ -1.2756 YYZZ -17.1396 + XZZZ 6.7229 YZZZ -2.8920 ZZZZ -41.9484 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000193 0.0004400 -0.0004390 0.0000048 0.0000072 -0.0000229 + 2 -0.0000487 -0.0002826 0.0003462 -0.0000202 0.0000082 -0.0000164 + 3 0.0000192 -0.0006391 0.0006950 0.0000156 0.0000041 0.0000008 + 7 8 9 10 + 1 -0.0002689 -0.0000044 -0.0000187 0.0002826 + 2 0.0001928 0.0000072 0.0000219 -0.0002085 + 3 0.0004041 -0.0000125 0.0000002 -0.0004873 + Max gradient component = 6.950E-04 + RMS gradient = 2.656E-04 + Gradient time: CPU 5.95 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3388146066 -0.2055330979 -0.2386812306 + 2 C 0.0070167098 0.3921092609 0.1906984392 + 3 N -1.0909607519 -0.5621053322 -0.0108845709 + 4 H 2.1556285250 0.5007132138 -0.0881467774 + 5 H 1.3047912497 -0.4824753445 -1.2914271564 + 6 H 1.5482975569 -1.1078246811 0.3351134215 + 7 H -0.1815155933 1.3092394183 -0.3715511009 + 8 H 0.0656277554 0.6910631740 1.2393093431 + 9 H -1.5434036767 -0.7975921862 0.8599645321 + 10 H -1.8002995284 -0.1891968922 -0.6240371592 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149613372 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 0.000 10.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.055882 0.072036 0.079585 0.082931 + 0.084159 0.101287 0.134220 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218659 0.302142 0.345651 0.345862 + 0.347846 0.348576 0.349174 0.359112 0.461024 0.461323 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01586106 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01417950 + Step Taken. Stepsize is 0.171942 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171941 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.179211 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3497888838 -0.2111858863 -0.2445298721 + 2 C 0.0186338488 0.3900536871 0.1817178913 + 3 N -1.1029883421 -0.5417269651 0.0073899009 + 4 H 2.1682913157 0.4925313916 -0.0913491966 + 5 H 1.3177735632 -0.4874199545 -1.2975274369 + 6 H 1.5551001639 -1.1144536504 0.3292525843 + 7 H -0.2249396016 1.3236754504 -0.3299733389 + 8 H 0.0672160349 0.6931831583 1.2296552788 + 9 H -1.5585098506 -0.7786909769 0.8762187546 + 10 H -1.7863691629 -0.2175687213 -0.6604968249 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6434731506 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521562 + N ( 3) 2.487737 1.468551 + H ( 4) 1.090242 2.169353 3.432304 + H ( 5) 1.089098 2.155433 2.750608 1.771596 + H ( 6) 1.089620 2.155467 2.738073 1.770681 1.759519 + H ( 7) 2.200652 1.092156 2.089141 2.544660 2.568305 3.089918 + H ( 8) 2.153160 1.091980 2.094830 2.489946 3.056856 2.508401 + H ( 9) 3.168018 2.082229 1.009215 4.054780 3.617045 3.179068 + H ( 10) 3.163630 2.082442 1.009039 4.058018 3.180303 3.598531 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.707430 + H ( 9) 2.766451 2.221332 + H ( 10) 2.218725 2.799629 1.651748 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000013 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2573 shell pairs + There are 17667 function pairs ( 22129 Cartesian) + Smallest overlap matrix eigenvalue = 8.54E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0752615966 3.47E-02 + 2 -134.9327468345 1.34E-02 + 3 -135.0959991449 4.02E-03 + 4 -135.1169218301 2.95E-03 + 5 -135.1481802310 2.73E-04 + 6 -135.1484436851 6.57E-05 + 7 -135.1484615876 1.40E-05 + 8 -135.1484624366 2.12E-06 + 9 -135.1484624554 9.07E-07 + 10 -135.1484624590 2.07E-07 + 11 -135.1484624592 3.27E-08 + 12 -135.1484624590 4.79E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.79 s wall 24.59 s + SCF energy in the final basis set = -135.1484624590 + Total energy in the final basis set = -135.1484624590 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.556 -10.515 -0.977 -0.821 -0.685 -0.568 -0.526 + -0.475 -0.444 -0.426 -0.390 -0.297 + -- Virtual -- + 0.066 0.105 0.108 0.124 0.156 0.164 0.182 0.231 + 0.246 0.295 0.310 0.353 0.366 0.370 0.461 0.462 + 0.479 0.498 0.503 0.510 0.527 0.531 0.552 0.573 + 0.591 0.622 0.625 0.649 0.714 0.811 0.831 0.890 + 0.890 0.966 1.018 1.020 1.057 1.080 1.089 1.106 + 1.119 1.131 1.149 1.174 1.203 1.213 1.253 1.275 + 1.315 1.331 1.377 1.383 1.420 1.427 1.456 1.520 + 1.546 1.590 1.606 1.631 1.708 1.736 1.807 1.855 + 2.250 2.292 2.300 2.311 2.416 2.426 2.486 2.518 + 2.568 2.640 2.656 2.776 2.801 2.805 2.829 2.838 + 2.890 2.932 2.947 2.969 3.009 3.021 3.077 3.081 + 3.106 3.122 3.131 3.180 3.221 3.253 3.261 3.285 + 3.297 3.333 3.377 3.424 3.437 3.476 3.480 3.501 + 3.508 3.531 3.575 3.584 3.614 3.647 3.719 3.743 + 3.768 3.786 3.809 3.818 3.855 3.875 3.901 3.946 + 3.986 4.001 4.007 4.012 4.055 4.063 4.066 4.122 + 4.128 4.187 4.214 4.240 4.262 4.287 4.316 4.333 + 4.422 4.448 4.476 4.641 4.697 4.731 4.800 4.806 + 4.822 4.824 4.894 4.985 5.002 5.017 5.114 5.154 + 5.237 5.251 5.299 5.305 5.332 5.378 5.415 5.462 + 5.477 5.515 5.677 5.706 5.796 5.829 5.837 5.910 + 5.974 6.119 6.150 6.704 11.629 13.032 13.378 + + Beta MOs + -- Occupied -- +-14.714 -10.556 -10.515 -0.977 -0.821 -0.685 -0.568 -0.526 + -0.475 -0.444 -0.426 -0.390 -0.297 + -- Virtual -- + 0.066 0.105 0.108 0.124 0.156 0.164 0.182 0.231 + 0.246 0.295 0.310 0.353 0.366 0.370 0.461 0.462 + 0.479 0.498 0.503 0.510 0.527 0.531 0.552 0.573 + 0.591 0.622 0.625 0.649 0.714 0.811 0.831 0.890 + 0.890 0.966 1.018 1.020 1.057 1.080 1.089 1.106 + 1.119 1.131 1.149 1.174 1.203 1.213 1.253 1.275 + 1.315 1.331 1.377 1.383 1.420 1.427 1.456 1.520 + 1.546 1.590 1.606 1.631 1.708 1.736 1.807 1.855 + 2.250 2.292 2.300 2.311 2.416 2.426 2.486 2.518 + 2.568 2.640 2.656 2.776 2.801 2.805 2.829 2.838 + 2.890 2.932 2.947 2.969 3.009 3.021 3.077 3.081 + 3.106 3.122 3.131 3.180 3.221 3.253 3.261 3.285 + 3.297 3.333 3.377 3.424 3.437 3.476 3.480 3.501 + 3.508 3.531 3.575 3.584 3.614 3.647 3.719 3.743 + 3.768 3.786 3.809 3.818 3.855 3.875 3.901 3.946 + 3.986 4.001 4.007 4.012 4.055 4.063 4.066 4.122 + 4.128 4.187 4.214 4.240 4.262 4.287 4.316 4.333 + 4.422 4.448 4.476 4.641 4.697 4.731 4.800 4.806 + 4.822 4.824 4.894 4.985 5.002 5.017 5.114 5.154 + 5.237 5.251 5.299 5.305 5.332 5.378 5.415 5.462 + 5.477 5.515 5.677 5.706 5.796 5.829 5.837 5.910 + 5.974 6.119 6.150 6.704 11.629 13.032 13.378 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.277649 0.000000 + 2 C -0.141953 0.000000 + 3 N -0.437839 0.000000 + 4 H 0.088303 0.000000 + 5 H 0.102735 0.000000 + 6 H 0.103488 0.000000 + 7 H 0.101186 0.000000 + 8 H 0.101798 0.000000 + 9 H 0.180288 0.000000 + 10 H 0.179644 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6651 Y 0.9532 Z 0.4647 + Tot 1.2518 + Quadrupole Moments (Debye-Ang) + XX -19.0367 XY -0.2709 YY -22.5625 + XZ -0.0844 YZ -1.1675 ZZ -19.6083 + Octopole Moments (Debye-Ang^2) + XXX -14.7908 XXY 1.6341 XYY -1.5113 + YYY 8.7028 XXZ 0.3423 XYZ 1.5389 + YYZ 1.5887 XZZ -5.2175 YZZ 1.3129 + ZZZ 1.5651 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.6811 XXXY -0.1705 XXYY -40.5149 + XYYY -7.4553 YYYY -63.3301 XXXZ 11.0591 + XXYZ -3.2455 XYYZ 2.1240 YYYZ -4.8910 + XXZZ -34.8148 XYZZ -0.9699 YYZZ -17.0649 + XZZZ 7.2864 YZZZ -2.8180 ZZZZ -41.9008 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0026535 0.0110058 -0.0050624 0.0002838 -0.0004396 0.0007164 + 2 -0.0023122 -0.0036089 0.0053587 -0.0000607 0.0001259 -0.0003446 + 3 0.0025644 -0.0079457 0.0020190 0.0001169 0.0001745 -0.0002401 + 7 8 9 10 + 1 -0.0069592 -0.0028210 0.0005682 0.0000545 + 2 0.0009884 0.0022562 -0.0020584 -0.0003443 + 3 0.0054554 -0.0014841 0.0022296 -0.0028896 + Max gradient component = 1.101E-02 + RMS gradient = 3.597E-03 + Gradient time: CPU 5.85 s wall 6.27 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3497888838 -0.2111858863 -0.2445298721 + 2 C 0.0186338488 0.3900536871 0.1817178913 + 3 N -1.1029883421 -0.5417269651 0.0073899009 + 4 H 2.1682913157 0.4925313916 -0.0913491966 + 5 H 1.3177735632 -0.4874199545 -1.2975274369 + 6 H 1.5551001639 -1.1144536504 0.3292525843 + 7 H -0.2249396016 1.3236754504 -0.3299733389 + 8 H 0.0672160349 0.6931831583 1.2296552788 + 9 H -1.5585098506 -0.7786909769 0.8762187546 + 10 H -1.7863691629 -0.2175687213 -0.6604968249 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148462459 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 9.851 10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.969931 0.045000 0.059476 0.072442 0.081749 0.083002 + 0.084161 0.119773 0.147538 0.160000 0.164146 0.225473 + 0.308379 0.345655 0.346403 0.347877 0.348640 0.349202 + 0.360436 0.461200 0.465895 1.035420 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00001588 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00071288 + Step Taken. Stepsize is 0.071313 + + Maximum Tolerance Cnvgd? + Gradient 0.004554 0.000300 NO + Displacement 0.029149 0.001200 NO + Energy change 0.001151 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.085861 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3403490325 -0.2078009718 -0.2459100239 + 2 C 0.0158318372 0.3933640668 0.1885684856 + 3 N -1.0973698514 -0.5460360452 0.0122131931 + 4 H 2.1606253466 0.4937238570 -0.0935412102 + 5 H 1.3059178655 -0.4822915913 -1.2994728940 + 6 H 1.5422990079 -1.1121503382 0.3268480977 + 7 H -0.2024836981 1.3286151548 -0.3318097499 + 8 H 0.0746590766 0.6928846992 1.2379728482 + 9 H -1.5640223353 -0.7743095892 0.8755867047 + 10 H -1.7718094283 -0.2376017093 -0.6700977106 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7815731524 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518063 + N ( 3) 2.474571 1.467240 + H ( 4) 1.090049 2.165594 3.421523 + H ( 5) 1.089277 2.155310 2.738681 1.771271 + H ( 6) 1.089350 2.148441 2.717965 1.771408 1.759977 + H ( 7) 2.179056 1.092314 2.105585 2.517558 2.547750 3.071715 + H ( 8) 2.148282 1.092897 2.100253 2.482710 3.055433 2.498453 + H ( 9) 3.164500 2.081200 1.007615 4.052174 3.612854 3.172457 + H ( 10) 3.141075 2.081126 1.007744 4.041200 3.150935 3.569601 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.716152 + H ( 9) 2.780987 2.229184 + H ( 10) 2.242824 2.813536 1.649355 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000012 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2576 shell pairs + There are 17678 function pairs ( 22142 Cartesian) + Smallest overlap matrix eigenvalue = 8.53E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0827173029 3.48E-02 + 2 -134.9335981033 1.34E-02 + 3 -135.0964364129 4.02E-03 + 4 -135.1174144261 2.95E-03 + 5 -135.1486996973 2.70E-04 + 6 -135.1489577114 6.57E-05 + 7 -135.1489755581 1.40E-05 + 8 -135.1489764064 2.06E-06 + 9 -135.1489764246 8.70E-07 + 10 -135.1489764279 2.11E-07 + 11 -135.1489764281 3.32E-08 + 12 -135.1489764279 4.87E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.88 s wall 26.05 s + SCF energy in the final basis set = -135.1489764279 + Total energy in the final basis set = -135.1489764279 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.514 -0.978 -0.822 -0.684 -0.569 -0.527 + -0.476 -0.443 -0.425 -0.391 -0.297 + -- Virtual -- + 0.067 0.105 0.107 0.125 0.156 0.165 0.181 0.231 + 0.247 0.294 0.312 0.352 0.366 0.371 0.461 0.462 + 0.480 0.499 0.503 0.510 0.525 0.532 0.553 0.574 + 0.591 0.624 0.627 0.651 0.714 0.816 0.832 0.886 + 0.893 0.966 1.017 1.018 1.059 1.081 1.090 1.107 + 1.120 1.135 1.151 1.177 1.204 1.214 1.251 1.275 + 1.313 1.330 1.376 1.386 1.420 1.426 1.459 1.523 + 1.545 1.590 1.606 1.631 1.705 1.735 1.809 1.863 + 2.251 2.292 2.304 2.315 2.420 2.432 2.485 2.520 + 2.571 2.637 2.658 2.778 2.799 2.807 2.832 2.840 + 2.891 2.931 2.947 2.972 3.013 3.018 3.076 3.084 + 3.106 3.121 3.134 3.179 3.223 3.250 3.260 3.289 + 3.296 3.335 3.380 3.423 3.438 3.475 3.483 3.503 + 3.508 3.534 3.576 3.589 3.617 3.651 3.724 3.747 + 3.775 3.790 3.811 3.818 3.856 3.874 3.903 3.946 + 3.985 4.002 4.008 4.012 4.052 4.063 4.068 4.124 + 4.131 4.190 4.218 4.242 4.267 4.287 4.321 4.336 + 4.420 4.452 4.476 4.641 4.705 4.733 4.804 4.806 + 4.821 4.823 4.884 4.989 5.000 5.018 5.113 5.153 + 5.239 5.259 5.300 5.304 5.338 5.385 5.413 5.467 + 5.472 5.525 5.678 5.709 5.796 5.834 5.843 5.912 + 5.978 6.126 6.148 6.709 11.655 13.060 13.414 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.514 -0.978 -0.822 -0.684 -0.569 -0.527 + -0.476 -0.443 -0.425 -0.391 -0.297 + -- Virtual -- + 0.067 0.105 0.107 0.125 0.156 0.165 0.181 0.231 + 0.247 0.294 0.312 0.352 0.366 0.371 0.461 0.462 + 0.480 0.499 0.503 0.510 0.525 0.532 0.553 0.574 + 0.591 0.624 0.627 0.651 0.714 0.816 0.832 0.886 + 0.893 0.966 1.017 1.018 1.059 1.081 1.090 1.107 + 1.120 1.135 1.151 1.177 1.204 1.214 1.251 1.275 + 1.313 1.330 1.376 1.386 1.420 1.426 1.459 1.523 + 1.545 1.590 1.606 1.631 1.705 1.735 1.809 1.863 + 2.251 2.292 2.304 2.315 2.420 2.432 2.485 2.520 + 2.571 2.637 2.658 2.778 2.799 2.807 2.832 2.840 + 2.891 2.931 2.947 2.972 3.013 3.018 3.076 3.084 + 3.106 3.121 3.134 3.179 3.223 3.250 3.260 3.289 + 3.296 3.335 3.380 3.423 3.438 3.475 3.483 3.503 + 3.508 3.534 3.576 3.589 3.617 3.651 3.724 3.747 + 3.775 3.790 3.811 3.818 3.856 3.874 3.903 3.946 + 3.985 4.002 4.008 4.012 4.052 4.063 4.068 4.124 + 4.131 4.190 4.218 4.242 4.267 4.287 4.321 4.336 + 4.420 4.452 4.476 4.641 4.705 4.733 4.804 4.806 + 4.821 4.823 4.884 4.989 5.000 5.018 5.113 5.153 + 5.239 5.259 5.300 5.304 5.338 5.385 5.413 5.467 + 5.472 5.525 5.678 5.709 5.796 5.834 5.843 5.912 + 5.978 6.126 6.148 6.709 11.655 13.060 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.277108 0.000000 + 2 C -0.141722 0.000000 + 3 N -0.436964 0.000000 + 4 H 0.087294 0.000000 + 5 H 0.102303 0.000000 + 6 H 0.102937 0.000000 + 7 H 0.100858 0.000000 + 8 H 0.102101 0.000000 + 9 H 0.180580 0.000000 + 10 H 0.179720 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6879 Y 0.9464 Z 0.4394 + Tot 1.2497 + Quadrupole Moments (Debye-Ang) + XX -19.0843 XY -0.1666 YY -22.5866 + XZ -0.0584 YZ -1.1217 ZZ -19.5476 + Octopole Moments (Debye-Ang^2) + XXX -14.8072 XXY 1.5012 XYY -1.4949 + YYY 8.7055 XXZ 0.3019 XYZ 1.4707 + YYZ 1.4763 XZZ -5.2389 YZZ 1.2962 + ZZZ 1.4171 + Hexadecapole Moments (Debye-Ang^3) + XXXX -173.2508 XXXY -0.2036 XXYY -40.2550 + XYYY -7.6292 YYYY -63.6535 XXXZ 11.0199 + XXYZ -3.1391 XYYZ 2.1865 YYYZ -4.8920 + XXZZ -34.4609 XYZZ -0.9945 YYZZ -17.1305 + XZZZ 7.4390 YZZZ -2.8011 ZZZZ -42.0432 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001905 0.0083742 -0.0052346 -0.0001150 -0.0001384 0.0000228 + 2 -0.0009496 -0.0033824 0.0037631 -0.0000429 0.0000430 -0.0000176 + 3 0.0017319 -0.0065414 0.0020578 0.0001262 0.0000350 0.0000113 + 7 8 9 10 + 1 -0.0035416 -0.0016154 0.0011728 0.0008847 + 2 0.0011635 0.0021962 -0.0020211 -0.0007521 + 3 0.0041099 -0.0005749 0.0009203 -0.0018760 + Max gradient component = 8.374E-03 + RMS gradient = 2.732E-03 + Gradient time: CPU 5.97 s wall 6.22 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3403490325 -0.2078009718 -0.2459100239 + 2 C 0.0158318372 0.3933640668 0.1885684856 + 3 N -1.0973698514 -0.5460360452 0.0122131931 + 4 H 2.1606253466 0.4937238570 -0.0935412102 + 5 H 1.3059178655 -0.4822915913 -1.2994728940 + 6 H 1.5422990079 -1.1121503382 0.3268480977 + 7 H -0.2024836981 1.3286151548 -0.3318097499 + 8 H 0.0746590766 0.6928846992 1.2379728482 + 9 H -1.5640223353 -0.7743095892 0.8755867047 + 10 H -1.7718094283 -0.2376017093 -0.6700977106 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148976428 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 10.000 10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.957333 0.034230 0.045004 0.071777 0.077291 0.083078 + 0.084166 0.105579 0.132929 0.159894 0.160000 0.164517 + 0.230430 0.327531 0.345568 0.347317 0.348332 0.349101 + 0.349878 0.363000 0.461116 0.468297 1.053322 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000007 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00069964 + Step Taken. Stepsize is 0.136320 + + Maximum Tolerance Cnvgd? + Gradient 0.002255 0.000300 NO + Displacement 0.060513 0.001200 NO + Energy change -0.000514 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.132305 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3325371192 -0.2027599700 -0.2474518466 + 2 C 0.0085161990 0.3923636866 0.2023364914 + 3 N -1.0917151431 -0.5538431453 0.0216806938 + 4 H 2.1535552886 0.4992798600 -0.0991257026 + 5 H 1.2910818060 -0.4714802479 -1.3023502683 + 6 H 1.5421335655 -1.1102984437 0.3175006471 + 7 H -0.1777686421 1.3240038470 -0.3382041671 + 8 H 0.0799253258 0.6814229047 1.2538050347 + 9 H -1.5859174350 -0.7460385446 0.8769102737 + 10 H -1.7483512307 -0.2642524140 -0.6847434157 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9007940683 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519708 + N ( 3) 2.464283 1.462345 + H ( 4) 1.090381 2.168756 3.414007 + H ( 5) 1.089376 2.157611 2.727190 1.770306 + H ( 6) 1.089370 2.150172 2.708193 1.771484 1.759270 + H ( 7) 2.149481 1.093087 2.119227 2.484431 2.512143 3.051858 + H ( 8) 2.145830 1.092813 2.101607 2.482648 3.054507 2.494992 + H ( 9) 3.174385 2.072011 1.006277 4.060434 3.619625 3.198488 + H ( 10) 3.112375 2.074762 1.007010 4.018806 3.108462 3.542256 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.736033 + H ( 9) 2.782887 2.225922 + H ( 10) 2.260393 2.827520 1.642335 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000011 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17679 function pairs ( 22143 Cartesian) + Smallest overlap matrix eigenvalue = 8.46E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0892975063 3.49E-02 + 2 -134.9340141167 1.34E-02 + 3 -135.0967612908 4.02E-03 + 4 -135.1178552134 2.95E-03 + 5 -135.1491361904 2.68E-04 + 6 -135.1493891603 6.54E-05 + 7 -135.1494068446 1.40E-05 + 8 -135.1494076943 1.97E-06 + 9 -135.1494077117 8.25E-07 + 10 -135.1494077147 2.17E-07 + 11 -135.1494077149 3.36E-08 + 12 -135.1494077146 4.89E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.76 s wall 26.09 s + SCF energy in the final basis set = -135.1494077146 + Total energy in the final basis set = -135.1494077146 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.513 -0.980 -0.822 -0.683 -0.571 -0.528 + -0.476 -0.441 -0.425 -0.392 -0.298 + -- Virtual -- + 0.067 0.105 0.107 0.126 0.156 0.165 0.181 0.230 + 0.247 0.294 0.314 0.352 0.366 0.372 0.460 0.461 + 0.479 0.500 0.504 0.510 0.521 0.533 0.554 0.573 + 0.591 0.625 0.630 0.653 0.714 0.821 0.833 0.882 + 0.895 0.966 1.014 1.017 1.060 1.078 1.090 1.109 + 1.125 1.136 1.152 1.179 1.205 1.216 1.249 1.274 + 1.309 1.329 1.374 1.386 1.419 1.427 1.464 1.526 + 1.547 1.590 1.606 1.631 1.699 1.735 1.810 1.870 + 2.250 2.293 2.307 2.313 2.423 2.439 2.478 2.522 + 2.578 2.634 2.657 2.781 2.796 2.812 2.835 2.844 + 2.894 2.927 2.948 2.976 3.011 3.020 3.076 3.089 + 3.104 3.121 3.138 3.173 3.219 3.244 3.260 3.292 + 3.302 3.336 3.383 3.423 3.440 3.468 3.482 3.502 + 3.506 3.533 3.578 3.597 3.621 3.659 3.724 3.749 + 3.783 3.792 3.812 3.814 3.860 3.872 3.905 3.949 + 3.979 3.998 4.005 4.013 4.048 4.062 4.070 4.125 + 4.135 4.192 4.228 4.243 4.264 4.285 4.325 4.340 + 4.420 4.450 4.479 4.642 4.717 4.742 4.807 4.813 + 4.816 4.824 4.864 4.989 4.998 5.020 5.116 5.150 + 5.242 5.273 5.295 5.305 5.339 5.389 5.406 5.470 + 5.474 5.537 5.676 5.714 5.794 5.838 5.849 5.913 + 5.977 6.130 6.156 6.716 11.690 13.099 13.419 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.513 -0.980 -0.822 -0.683 -0.571 -0.528 + -0.476 -0.441 -0.425 -0.392 -0.298 + -- Virtual -- + 0.067 0.105 0.107 0.126 0.156 0.165 0.181 0.230 + 0.247 0.294 0.314 0.352 0.366 0.372 0.460 0.461 + 0.479 0.500 0.504 0.510 0.521 0.533 0.554 0.573 + 0.591 0.625 0.630 0.653 0.714 0.821 0.833 0.882 + 0.895 0.966 1.014 1.017 1.060 1.078 1.090 1.109 + 1.125 1.136 1.152 1.179 1.205 1.216 1.249 1.274 + 1.309 1.329 1.374 1.386 1.419 1.427 1.464 1.526 + 1.547 1.590 1.606 1.631 1.699 1.735 1.810 1.870 + 2.250 2.293 2.307 2.313 2.423 2.439 2.478 2.522 + 2.578 2.634 2.657 2.781 2.796 2.812 2.835 2.844 + 2.894 2.927 2.948 2.976 3.011 3.020 3.076 3.089 + 3.104 3.121 3.138 3.173 3.219 3.244 3.260 3.292 + 3.302 3.336 3.383 3.423 3.440 3.468 3.482 3.502 + 3.506 3.533 3.578 3.597 3.621 3.659 3.724 3.749 + 3.783 3.792 3.812 3.814 3.860 3.872 3.905 3.949 + 3.979 3.998 4.005 4.013 4.048 4.062 4.070 4.125 + 4.135 4.192 4.228 4.243 4.264 4.285 4.325 4.340 + 4.420 4.450 4.479 4.642 4.717 4.742 4.807 4.813 + 4.816 4.824 4.864 4.989 4.998 5.020 5.116 5.150 + 5.242 5.273 5.295 5.305 5.339 5.389 5.406 5.470 + 5.474 5.537 5.676 5.714 5.794 5.838 5.849 5.913 + 5.977 6.130 6.156 6.716 11.690 13.099 13.419 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.278716 0.000000 + 2 C -0.141608 0.000000 + 3 N -0.431150 0.000000 + 4 H 0.086694 0.000000 + 5 H 0.101748 0.000000 + 6 H 0.102663 0.000000 + 7 H 0.099379 0.000000 + 8 H 0.102909 0.000000 + 9 H 0.179590 0.000000 + 10 H 0.178491 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7259 Y 0.9625 Z 0.3961 + Tot 1.2690 + Quadrupole Moments (Debye-Ang) + XX -19.1002 XY -0.0970 YY -22.7224 + XZ -0.0367 YZ -1.0156 ZZ -19.4452 + Octopole Moments (Debye-Ang^2) + XXX -14.8515 XXY 1.4305 XYY -1.3576 + YYY 8.8418 XXZ 0.3037 XYZ 1.3242 + YYZ 1.2043 XZZ -5.3157 YZZ 1.3415 + ZZZ 1.1491 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.0636 XXXY -0.3469 XXYY -40.1260 + XYYY -7.9699 YYYY -63.9942 XXXZ 10.9340 + XXYZ -2.9636 XYYZ 2.4213 YYYZ -4.7821 + XXZZ -34.1419 XYZZ -1.0316 YYZZ -17.2439 + XZZZ 7.7779 YZZZ -2.7135 ZZZZ -42.3043 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010600 0.0008549 -0.0030557 0.0000932 0.0001964 -0.0002572 + 2 0.0006702 -0.0031935 0.0033632 -0.0000922 -0.0000833 0.0001060 + 3 0.0000729 -0.0023007 0.0015769 0.0000712 0.0000278 0.0001333 + 7 8 9 10 + 1 0.0004004 -0.0002370 0.0018836 0.0011816 + 2 0.0005308 0.0010830 -0.0014890 -0.0008953 + 3 0.0009912 0.0004057 -0.0004229 -0.0005555 + Max gradient component = 3.363E-03 + RMS gradient = 1.321E-03 + Gradient time: CPU 5.87 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3325371192 -0.2027599700 -0.2474518466 + 2 C 0.0085161990 0.3923636866 0.2023364914 + 3 N -1.0917151431 -0.5538431453 0.0216806938 + 4 H 2.1535552886 0.4992798600 -0.0991257026 + 5 H 1.2910818060 -0.4714802479 -1.3023502683 + 6 H 1.5421335655 -1.1102984437 0.3175006471 + 7 H -0.1777686421 1.3240038470 -0.3382041671 + 8 H 0.0799253258 0.6814229047 1.2538050347 + 9 H -1.5859174350 -0.7460385446 0.8769102737 + 10 H -1.7483512307 -0.2642524140 -0.6847434157 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149407715 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 10.000 10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.943699 0.020903 0.045001 0.072752 0.079181 0.083148 + 0.084180 0.115330 0.137754 0.159975 0.160000 0.160709 + 0.166975 0.231705 0.330810 0.345613 0.347781 0.348411 + 0.349136 0.354721 0.364864 0.461343 0.476209 1.077662 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000057 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00017184 + Step Taken. Stepsize is 0.083279 + + Maximum Tolerance Cnvgd? + Gradient 0.001443 0.000300 NO + Displacement 0.042769 0.001200 NO + Energy change -0.000431 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.075197 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3321926325 -0.2014942234 -0.2477099210 + 2 C 0.0065269362 0.3901971773 0.2092169324 + 3 N -1.0889171902 -0.5611800617 0.0261524495 + 4 H 2.1509987851 0.5037323658 -0.1026191998 + 5 H 1.2846604247 -0.4662371715 -1.3034843645 + 6 H 1.5496637220 -1.1105795897 0.3118711400 + 7 H -0.1739229518 1.3183828790 -0.3399435179 + 8 H 0.0823063892 0.6733219258 1.2608790223 + 9 H -1.6033641068 -0.7237903271 0.8765369095 + 10 H -1.7361477879 -0.2739554416 -0.6905417101 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8914621212 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521930 + N ( 3) 2.462955 1.462405 + H ( 4) 1.090339 2.169998 3.412869 + H ( 5) 1.089499 2.157631 2.722282 1.770158 + H ( 6) 1.089431 2.155027 2.710274 1.771838 1.759198 + H ( 7) 2.141709 1.093466 2.122262 2.474922 2.498148 3.048848 + H ( 8) 2.145544 1.091740 2.102453 2.483420 3.052902 2.497210 + H ( 9) 3.186568 2.068341 1.007101 4.069496 3.627604 3.226459 + H ( 10) 3.100978 2.070647 1.007500 4.007538 3.088358 3.535722 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744818 + H ( 9) 2.773734 2.222864 + H ( 10) 2.258098 2.830575 1.635762 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000010 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17679 function pairs ( 22143 Cartesian) + Smallest overlap matrix eigenvalue = 8.39E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0874763820 3.49E-02 + 2 -134.9337233374 1.34E-02 + 3 -135.0968162770 4.03E-03 + 4 -135.1179504447 2.96E-03 + 5 -135.1492648614 2.69E-04 + 6 -135.1495215978 6.56E-05 + 7 -135.1495393691 1.40E-05 + 8 -135.1495402239 1.96E-06 + 9 -135.1495402410 8.19E-07 + 10 -135.1495402440 2.18E-07 + 11 -135.1495402442 3.36E-08 + 12 -135.1495402439 4.91E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.74 s wall 25.61 s + SCF energy in the final basis set = -135.1495402439 + Total energy in the final basis set = -135.1495402439 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.513 -0.981 -0.822 -0.682 -0.570 -0.528 + -0.476 -0.440 -0.425 -0.393 -0.299 + -- Virtual -- + 0.066 0.105 0.107 0.126 0.156 0.165 0.181 0.229 + 0.247 0.295 0.314 0.352 0.366 0.372 0.459 0.461 + 0.480 0.499 0.504 0.509 0.520 0.533 0.555 0.571 + 0.591 0.625 0.632 0.653 0.714 0.823 0.833 0.882 + 0.895 0.966 1.012 1.016 1.058 1.074 1.089 1.111 + 1.128 1.135 1.153 1.180 1.205 1.216 1.249 1.273 + 1.307 1.328 1.372 1.385 1.419 1.427 1.465 1.529 + 1.548 1.591 1.605 1.632 1.695 1.734 1.809 1.870 + 2.247 2.293 2.306 2.311 2.424 2.442 2.472 2.522 + 2.580 2.635 2.655 2.782 2.795 2.815 2.836 2.844 + 2.896 2.925 2.948 2.979 3.008 3.021 3.077 3.091 + 3.102 3.121 3.141 3.170 3.212 3.242 3.261 3.293 + 3.305 3.335 3.383 3.424 3.439 3.461 3.480 3.501 + 3.505 3.529 3.580 3.596 3.624 3.662 3.722 3.746 + 3.783 3.792 3.812 3.814 3.860 3.870 3.904 3.951 + 3.976 3.997 4.004 4.014 4.045 4.060 4.070 4.123 + 4.135 4.191 4.231 4.241 4.253 4.284 4.324 4.344 + 4.423 4.446 4.481 4.640 4.721 4.749 4.809 4.811 + 4.819 4.827 4.854 4.985 4.996 5.019 5.120 5.146 + 5.246 5.279 5.292 5.304 5.338 5.388 5.401 5.469 + 5.475 5.543 5.669 5.712 5.794 5.836 5.850 5.910 + 5.968 6.125 6.157 6.722 11.696 13.091 13.406 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.513 -0.981 -0.822 -0.682 -0.570 -0.528 + -0.476 -0.440 -0.425 -0.393 -0.299 + -- Virtual -- + 0.066 0.105 0.107 0.126 0.156 0.165 0.181 0.229 + 0.247 0.295 0.314 0.352 0.366 0.372 0.459 0.461 + 0.480 0.499 0.504 0.509 0.520 0.533 0.555 0.571 + 0.591 0.625 0.632 0.653 0.714 0.823 0.833 0.882 + 0.895 0.966 1.012 1.016 1.058 1.074 1.089 1.111 + 1.128 1.135 1.153 1.180 1.205 1.216 1.249 1.273 + 1.307 1.328 1.372 1.385 1.419 1.427 1.465 1.529 + 1.548 1.591 1.605 1.632 1.695 1.734 1.809 1.870 + 2.247 2.293 2.306 2.311 2.424 2.442 2.472 2.522 + 2.580 2.635 2.655 2.782 2.795 2.815 2.836 2.844 + 2.896 2.925 2.948 2.979 3.008 3.021 3.077 3.091 + 3.102 3.121 3.141 3.170 3.212 3.242 3.261 3.293 + 3.305 3.335 3.383 3.424 3.439 3.461 3.480 3.501 + 3.505 3.529 3.580 3.596 3.624 3.662 3.722 3.746 + 3.783 3.792 3.812 3.814 3.860 3.870 3.904 3.951 + 3.976 3.997 4.004 4.014 4.045 4.060 4.070 4.123 + 4.135 4.191 4.231 4.241 4.253 4.284 4.324 4.344 + 4.423 4.446 4.481 4.640 4.721 4.749 4.809 4.811 + 4.819 4.827 4.854 4.985 4.996 5.019 5.120 5.146 + 5.246 5.279 5.292 5.304 5.338 5.388 5.401 5.469 + 5.475 5.543 5.669 5.712 5.794 5.836 5.850 5.910 + 5.968 6.125 6.157 6.722 11.696 13.091 13.406 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.280004 0.000000 + 2 C -0.142192 0.000000 + 3 N -0.427138 0.000000 + 4 H 0.086853 0.000000 + 5 H 0.101562 0.000000 + 6 H 0.103258 0.000000 + 7 H 0.098654 0.000000 + 8 H 0.103713 0.000000 + 9 H 0.178322 0.000000 + 10 H 0.176974 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7370 Y 0.9968 Z 0.3767 + Tot 1.2956 + Quadrupole Moments (Debye-Ang) + XX -19.0783 XY -0.1273 YY -22.8244 + XZ -0.0345 YZ -0.9478 ZZ -19.4122 + Octopole Moments (Debye-Ang^2) + XXX -14.9341 XXY 1.4917 XYY -1.2413 + YYY 9.0544 XXZ 0.3570 XYZ 1.2377 + YYZ 1.0534 XZZ -5.3562 YZZ 1.4183 + ZZZ 1.0137 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.8476 XXXY -0.5367 XXYY -40.1889 + XYYY -8.2478 YYYY -64.2563 XXXZ 10.8221 + XXYZ -2.8870 XYYZ 2.5803 YYYZ -4.6962 + XXZZ -34.0953 XYZZ -1.0822 YYZZ -17.3316 + XZZZ 7.9486 YZZZ -2.6534 ZZZZ -42.4262 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005217 -0.0017983 -0.0016022 0.0000522 0.0000922 -0.0000661 + 2 0.0007023 -0.0019642 0.0029007 -0.0000759 -0.0000757 -0.0000333 + 3 -0.0002387 0.0000658 0.0005302 0.0000633 -0.0000181 0.0000617 + 7 8 9 10 + 1 0.0011943 0.0002648 0.0015566 0.0008283 + 2 0.0000954 0.0003897 -0.0012384 -0.0007006 + 3 -0.0003819 0.0002703 -0.0004159 0.0000633 + Max gradient component = 2.901E-03 + RMS gradient = 9.382E-04 + Gradient time: CPU 5.97 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3321926325 -0.2014942234 -0.2477099210 + 2 C 0.0065269362 0.3901971773 0.2092169324 + 3 N -1.0889171902 -0.5611800617 0.0261524495 + 4 H 2.1509987851 0.5037323658 -0.1026191998 + 5 H 1.2846604247 -0.4662371715 -1.3034843645 + 6 H 1.5496637220 -1.1105795897 0.3118711400 + 7 H -0.1739229518 1.3183828790 -0.3399435179 + 8 H 0.0823063892 0.6733219258 1.2608790223 + 9 H -1.6033641068 -0.7237903271 0.8765369095 + 10 H -1.7361477879 -0.2739554416 -0.6905417101 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149540244 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 10.000 10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.009470 0.045000 0.073021 0.081882 0.083031 0.084172 + 0.118380 0.137682 0.159874 0.159999 0.160000 0.161410 + 0.164707 0.231256 0.326593 0.345779 0.346699 0.348240 + 0.349095 0.349689 0.371736 0.461224 0.466607 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00022517 + Step Taken. Stepsize is 0.138659 + + Maximum Tolerance Cnvgd? + Gradient 0.001684 0.000300 NO + Displacement 0.070676 0.001200 NO + Energy change -0.000133 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.118050 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3338006160 -0.2003181014 -0.2485926623 + 2 C 0.0060573916 0.3852113614 0.2178862538 + 3 N -1.0834502949 -0.5770323403 0.0322807871 + 4 H 2.1483963626 0.5106553786 -0.1086730309 + 5 H 1.2778459528 -0.4597336533 -1.3054150157 + 6 H 1.5619872876 -1.1105534594 0.3042927503 + 7 H -0.1765202384 1.3082883610 -0.3393064389 + 8 H 0.0839410336 0.6601454791 1.2699328718 + 9 H -1.6303264147 -0.6847323829 0.8736695137 + 10 H -1.7177348431 -0.2835331100 -0.6957172884 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8472099798 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524254 + N ( 3) 2.462500 1.465397 + H ( 4) 1.090242 2.170713 3.412882 + H ( 5) 1.089633 2.156809 2.716415 1.769662 + H ( 6) 1.089165 2.160022 2.712374 1.772776 1.759392 + H ( 7) 2.136631 1.093558 2.124861 2.468734 2.484844 3.047528 + H ( 8) 2.146734 1.090164 2.103615 2.486941 3.051550 2.500491 + H ( 9) 3.206272 2.062179 1.009261 4.083221 3.640948 3.270532 + H ( 10) 3.085241 2.062365 1.009178 3.990279 3.062072 3.527118 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.754303 + H ( 9) 2.748999 2.214596 + H ( 10) 2.244163 2.828488 1.622213 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000010 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17679 function pairs ( 22143 Cartesian) + Smallest overlap matrix eigenvalue = 8.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0823907370 3.48E-02 + 2 -134.9330106791 1.34E-02 + 3 -135.0968186990 4.03E-03 + 4 -135.1179935801 2.96E-03 + 5 -135.1494013868 2.75E-04 + 6 -135.1496692191 6.63E-05 + 7 -135.1496873545 1.41E-05 + 8 -135.1496882256 1.96E-06 + 9 -135.1496882426 8.29E-07 + 10 -135.1496882456 2.17E-07 + 11 -135.1496882458 3.35E-08 + 12 -135.1496882456 4.98E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.95 s wall 25.05 s + SCF energy in the final basis set = -135.1496882456 + Total energy in the final basis set = -135.1496882456 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.556 -10.513 -0.981 -0.822 -0.682 -0.569 -0.528 + -0.476 -0.438 -0.425 -0.394 -0.302 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.156 0.165 0.181 0.228 + 0.245 0.295 0.314 0.352 0.365 0.371 0.456 0.460 + 0.483 0.496 0.503 0.509 0.518 0.532 0.555 0.569 + 0.591 0.624 0.633 0.652 0.715 0.823 0.834 0.883 + 0.895 0.967 1.007 1.015 1.053 1.066 1.088 1.113 + 1.131 1.135 1.156 1.180 1.203 1.214 1.249 1.272 + 1.306 1.326 1.368 1.381 1.418 1.428 1.466 1.532 + 1.551 1.592 1.603 1.635 1.691 1.732 1.809 1.868 + 2.239 2.292 2.302 2.310 2.424 2.445 2.464 2.523 + 2.581 2.637 2.653 2.783 2.794 2.819 2.836 2.842 + 2.898 2.922 2.948 2.984 3.006 3.021 3.079 3.087 + 3.102 3.122 3.146 3.166 3.199 3.241 3.263 3.296 + 3.311 3.332 3.379 3.424 3.437 3.449 3.477 3.499 + 3.501 3.522 3.584 3.590 3.628 3.666 3.716 3.739 + 3.778 3.793 3.812 3.816 3.859 3.868 3.900 3.953 + 3.975 3.995 4.002 4.015 4.040 4.058 4.071 4.117 + 4.134 4.188 4.223 4.239 4.242 4.283 4.320 4.353 + 4.431 4.439 4.486 4.636 4.725 4.762 4.803 4.812 + 4.828 4.829 4.848 4.977 4.992 5.016 5.126 5.144 + 5.251 5.284 5.291 5.306 5.338 5.383 5.394 5.465 + 5.477 5.556 5.652 5.707 5.796 5.833 5.848 5.903 + 5.944 6.112 6.157 6.732 11.691 13.051 13.386 + + Beta MOs + -- Occupied -- +-14.717 -10.556 -10.513 -0.981 -0.822 -0.682 -0.569 -0.528 + -0.476 -0.438 -0.425 -0.394 -0.302 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.156 0.165 0.181 0.228 + 0.245 0.295 0.314 0.352 0.365 0.371 0.456 0.460 + 0.483 0.496 0.503 0.509 0.518 0.532 0.555 0.569 + 0.591 0.624 0.633 0.652 0.715 0.823 0.834 0.883 + 0.895 0.967 1.007 1.015 1.053 1.066 1.088 1.113 + 1.131 1.135 1.156 1.180 1.203 1.214 1.249 1.272 + 1.306 1.326 1.368 1.381 1.418 1.428 1.466 1.532 + 1.551 1.592 1.603 1.635 1.691 1.732 1.809 1.868 + 2.239 2.292 2.302 2.310 2.424 2.445 2.464 2.523 + 2.581 2.637 2.653 2.783 2.794 2.819 2.836 2.842 + 2.898 2.922 2.948 2.984 3.006 3.021 3.079 3.087 + 3.102 3.122 3.146 3.166 3.199 3.241 3.263 3.296 + 3.311 3.332 3.379 3.424 3.437 3.449 3.477 3.499 + 3.501 3.522 3.584 3.590 3.628 3.666 3.716 3.739 + 3.778 3.793 3.812 3.816 3.859 3.868 3.900 3.953 + 3.975 3.995 4.002 4.015 4.040 4.058 4.071 4.117 + 4.134 4.188 4.223 4.239 4.242 4.283 4.320 4.353 + 4.431 4.439 4.486 4.636 4.725 4.762 4.803 4.812 + 4.828 4.829 4.848 4.977 4.992 5.016 5.126 5.144 + 5.251 5.284 5.291 5.306 5.338 5.383 5.394 5.465 + 5.477 5.556 5.652 5.707 5.796 5.833 5.848 5.903 + 5.944 6.112 6.157 6.732 11.691 13.051 13.386 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.282026 0.000000 + 2 C -0.143612 0.000000 + 3 N -0.419737 0.000000 + 4 H 0.087437 0.000000 + 5 H 0.101568 0.000000 + 6 H 0.104745 0.000000 + 7 H 0.097737 0.000000 + 8 H 0.104716 0.000000 + 9 H 0.175423 0.000000 + 10 H 0.173751 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7412 Y 1.0766 Z 0.3495 + Tot 1.3529 + Quadrupole Moments (Debye-Ang) + XX -19.0268 XY -0.2430 YY -23.0013 + XZ -0.0440 YZ -0.8380 ZZ -19.3925 + Octopole Moments (Debye-Ang^2) + XXX -15.0840 XXY 1.7172 XYY -1.0340 + YYY 9.5430 XXZ 0.4592 XYZ 1.0982 + YYZ 0.8395 XZZ -5.3888 YZZ 1.5886 + ZZZ 0.8319 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.5802 XXXY -1.0095 XXYY -40.3912 + XYYY -8.7842 YYYY -64.7867 XXXZ 10.6113 + XXYZ -2.7648 XYYZ 2.8422 YYYZ -4.5452 + XXZZ -34.1020 XYZZ -1.2274 YYZZ -17.4958 + XZZZ 8.1944 YZZZ -2.5489 ZZZZ -42.6028 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004481 -0.0036372 0.0009587 -0.0000532 -0.0000875 0.0001036 + 2 0.0001598 0.0002987 0.0011269 0.0000338 0.0000158 -0.0000998 + 3 -0.0003587 0.0027196 -0.0013448 -0.0000044 -0.0000759 -0.0001002 + 7 8 9 10 + 1 0.0014268 0.0004713 0.0004845 -0.0001151 + 2 -0.0006115 -0.0004187 -0.0006930 0.0001880 + 3 -0.0017716 -0.0000688 0.0000476 0.0009572 + Max gradient component = 3.637E-03 + RMS gradient = 1.045E-03 + Gradient time: CPU 5.97 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3338006160 -0.2003181014 -0.2485926623 + 2 C 0.0060573916 0.3852113614 0.2178862538 + 3 N -1.0834502949 -0.5770323403 0.0322807871 + 4 H 2.1483963626 0.5106553786 -0.1086730309 + 5 H 1.2778459528 -0.4597336533 -1.3054150157 + 6 H 1.5619872876 -1.1105534594 0.3042927503 + 7 H -0.1765202384 1.3082883610 -0.3393064389 + 8 H 0.0839410336 0.6601454791 1.2699328718 + 9 H -1.6303264147 -0.6847323829 0.8736695137 + 10 H -1.7177348431 -0.2835331100 -0.6957172884 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149688246 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 10.000 10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.007866 0.045002 0.072176 0.080449 0.083292 0.084174 + 0.108922 0.134785 0.159871 0.159999 0.160261 0.161743 + 0.164536 0.230899 0.326531 0.345235 0.346095 0.348099 + 0.348885 0.349253 0.373241 0.461941 0.464650 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00006736 + Step Taken. Stepsize is 0.063600 + + Maximum Tolerance Cnvgd? + Gradient 0.001492 0.000300 NO + Displacement 0.028993 0.001200 NO + Energy change -0.000148 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.049103 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3352386894 -0.1999275032 -0.2493139930 + 2 C 0.0074957035 0.3824509399 0.2195658001 + 3 N -1.0807775149 -0.5863653056 0.0336577470 + 4 H 2.1485419233 0.5127383851 -0.1107863602 + 5 H 1.2775908005 -0.4577647849 -1.3064289262 + 6 H 1.5658793369 -1.1101612920 0.3020836224 + 7 H -0.1816698338 1.3045349898 -0.3365928873 + 8 H 0.0835025701 0.6549874208 1.2721692070 + 9 H -1.6393800843 -0.6665531876 0.8713825301 + 10 H -1.7124247374 -0.2855421294 -0.6953789993 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8133490211 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523783 + N ( 3) 2.463035 1.468845 + H ( 4) 1.090204 2.170296 3.414293 + H ( 5) 1.089631 2.155867 2.715561 1.769179 + H ( 6) 1.088926 2.159458 2.711311 1.773065 1.759558 + H ( 7) 2.138232 1.093314 2.126261 2.471400 2.485100 3.048376 + H ( 8) 2.147704 1.089967 2.104855 2.489415 3.051759 2.500851 + H ( 9) 3.212796 2.058513 1.010074 4.087021 3.646255 3.285510 + H ( 10) 3.081324 2.059482 1.010429 3.985733 3.056671 3.524515 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.755091 + H ( 9) 2.733004 2.208036 + H ( 10) 2.236131 2.825101 1.614078 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000010 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2576 shell pairs + There are 17670 function pairs ( 22134 Cartesian) + Smallest overlap matrix eigenvalue = 8.17E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0792256648 3.48E-02 + 2 -134.9325959546 1.34E-02 + 3 -135.0967940356 4.03E-03 + 4 -135.1179680702 2.96E-03 + 5 -135.1494322655 2.78E-04 + 6 -135.1497075907 6.69E-05 + 7 -135.1497260395 1.42E-05 + 8 -135.1497269215 1.99E-06 + 9 -135.1497269387 8.44E-07 + 10 -135.1497269418 2.15E-07 + 11 -135.1497269420 3.34E-08 + 12 -135.1497269418 5.05E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.84 s wall 25.43 s + SCF energy in the final basis set = -135.1497269418 + Total energy in the final basis set = -135.1497269418 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.982 -0.822 -0.682 -0.568 -0.528 + -0.476 -0.438 -0.425 -0.394 -0.303 + -- Virtual -- + 0.066 0.104 0.106 0.127 0.155 0.165 0.181 0.228 + 0.245 0.294 0.314 0.352 0.364 0.371 0.455 0.460 + 0.485 0.494 0.503 0.509 0.518 0.532 0.555 0.568 + 0.592 0.623 0.634 0.651 0.715 0.822 0.835 0.884 + 0.895 0.967 1.005 1.015 1.050 1.064 1.087 1.114 + 1.131 1.135 1.158 1.181 1.203 1.213 1.250 1.272 + 1.305 1.325 1.366 1.379 1.418 1.428 1.466 1.534 + 1.552 1.593 1.602 1.636 1.690 1.729 1.809 1.866 + 2.234 2.292 2.301 2.309 2.424 2.445 2.461 2.524 + 2.580 2.639 2.653 2.784 2.794 2.820 2.835 2.840 + 2.898 2.921 2.947 2.987 3.006 3.020 3.078 3.086 + 3.103 3.124 3.149 3.164 3.194 3.242 3.264 3.298 + 3.313 3.331 3.376 3.425 3.435 3.445 3.476 3.496 + 3.501 3.519 3.585 3.587 3.628 3.667 3.713 3.735 + 3.776 3.793 3.812 3.818 3.857 3.868 3.899 3.955 + 3.975 3.995 4.002 4.016 4.038 4.057 4.071 4.115 + 4.133 4.185 4.215 4.238 4.244 4.284 4.318 4.358 + 4.431 4.441 4.489 4.632 4.727 4.767 4.799 4.813 + 4.825 4.833 4.850 4.972 4.990 5.015 5.126 5.146 + 5.252 5.284 5.292 5.307 5.339 5.380 5.391 5.464 + 5.478 5.564 5.643 5.703 5.798 5.833 5.846 5.900 + 5.928 6.106 6.154 6.738 11.681 13.016 13.383 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.982 -0.822 -0.682 -0.568 -0.528 + -0.476 -0.438 -0.425 -0.394 -0.303 + -- Virtual -- + 0.066 0.104 0.106 0.127 0.155 0.165 0.181 0.228 + 0.245 0.294 0.314 0.352 0.364 0.371 0.455 0.460 + 0.485 0.494 0.503 0.509 0.518 0.532 0.555 0.568 + 0.592 0.623 0.634 0.651 0.715 0.822 0.835 0.884 + 0.895 0.967 1.005 1.015 1.050 1.064 1.087 1.114 + 1.131 1.135 1.158 1.181 1.203 1.213 1.250 1.272 + 1.305 1.325 1.366 1.379 1.418 1.428 1.466 1.534 + 1.552 1.593 1.602 1.636 1.690 1.729 1.809 1.866 + 2.234 2.292 2.301 2.309 2.424 2.445 2.461 2.524 + 2.580 2.639 2.653 2.784 2.794 2.820 2.835 2.840 + 2.898 2.921 2.947 2.987 3.006 3.020 3.078 3.086 + 3.103 3.124 3.149 3.164 3.194 3.242 3.264 3.298 + 3.313 3.331 3.376 3.425 3.435 3.445 3.476 3.496 + 3.501 3.519 3.585 3.587 3.628 3.667 3.713 3.735 + 3.776 3.793 3.812 3.818 3.857 3.868 3.899 3.955 + 3.975 3.995 4.002 4.016 4.038 4.057 4.071 4.115 + 4.133 4.185 4.215 4.238 4.244 4.284 4.318 4.358 + 4.431 4.441 4.489 4.632 4.727 4.767 4.799 4.813 + 4.825 4.833 4.850 4.972 4.990 5.015 5.126 5.146 + 5.252 5.284 5.292 5.307 5.339 5.380 5.391 5.464 + 5.478 5.564 5.643 5.703 5.798 5.833 5.846 5.900 + 5.928 6.106 6.154 6.738 11.681 13.016 13.383 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.282757 0.000000 + 2 C -0.144414 0.000000 + 3 N -0.416122 0.000000 + 4 H 0.087847 0.000000 + 5 H 0.101787 0.000000 + 6 H 0.105592 0.000000 + 7 H 0.097562 0.000000 + 8 H 0.104836 0.000000 + 9 H 0.173674 0.000000 + 10 H 0.171995 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7344 Y 1.1236 Z 0.3411 + Tot 1.3850 + Quadrupole Moments (Debye-Ang) + XX -18.9953 XY -0.3247 YY -23.0820 + XZ -0.0545 YZ -0.7906 ZZ -19.4031 + Octopole Moments (Debye-Ang^2) + XXX -15.1433 XXY 1.8772 XYY -0.9356 + YYY 9.8353 XXZ 0.5033 XYZ 1.0378 + YYZ 0.7738 XZZ -5.3808 YZZ 1.6831 + ZZZ 0.7907 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.4597 XXXY -1.3154 XXYY -40.5384 + XYYY -9.0826 YYYY -65.0964 XXXZ 10.5168 + XXYZ -2.7031 XYYZ 2.9483 YYYZ -4.4819 + XXZZ -34.1377 XYZZ -1.3296 YYZZ -17.5790 + XZZZ 8.2612 YZZZ -2.5057 ZZZZ -42.6534 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005599 -0.0027390 0.0018092 -0.0000642 -0.0001293 0.0000780 + 2 -0.0001349 0.0012432 -0.0006867 0.0000704 0.0000877 -0.0000382 + 3 -0.0001867 0.0029572 -0.0019310 -0.0000631 -0.0000736 -0.0001440 + 7 8 9 10 + 1 0.0010783 0.0002896 -0.0000296 -0.0008530 + 2 -0.0007954 -0.0004326 -0.0001132 0.0007997 + 3 -0.0017848 -0.0000788 -0.0000234 0.0013281 + Max gradient component = 2.957E-03 + RMS gradient = 1.066E-03 + Gradient time: CPU 5.96 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3352386894 -0.1999275032 -0.2493139930 + 2 C 0.0074957035 0.3824509399 0.2195658001 + 3 N -1.0807775149 -0.5863653056 0.0336577470 + 4 H 2.1485419233 0.5127383851 -0.1107863602 + 5 H 1.2775908005 -0.4577647849 -1.3064289262 + 6 H 1.5658793369 -1.1101612920 0.3020836224 + 7 H -0.1816698338 1.3045349898 -0.3365928873 + 8 H 0.0835025701 0.6549874208 1.2721692070 + 9 H -1.6393800843 -0.6665531876 0.8713825301 + 10 H -1.7124247374 -0.2855421294 -0.6953789993 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149726942 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 10.000 10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010692 0.044936 0.057508 0.075826 0.083108 0.084175 + 0.099841 0.133999 0.159736 0.160037 0.160250 0.160541 + 0.164663 0.231211 0.328417 0.342072 0.345952 0.347738 + 0.348524 0.349169 0.357240 0.460960 0.465154 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001379 + Step Taken. Stepsize is 0.015731 + + Maximum Tolerance Cnvgd? + Gradient 0.000749 0.000300 NO + Displacement 0.005717 0.001200 NO + Energy change -0.000039 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.016039 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3356151948 -0.2000225352 -0.2495627141 + 2 C 0.0086189433 0.3825575395 0.2173951671 + 3 N -1.0807876222 -0.5870205336 0.0321592591 + 4 H 2.1496916301 0.5115036551 -0.1097068516 + 5 H 1.2802230475 -0.4586055870 -1.3065751597 + 6 H 1.5639760267 -1.1100593442 0.3030909389 + 7 H -0.1842726645 1.3058782009 -0.3351059639 + 8 H 0.0824485115 0.6560891143 1.2702596502 + 9 H -1.6360993482 -0.6683060290 0.8719856766 + 10 H -1.7154168659 -0.2836169479 -0.6935822621 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8052212601 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522619 + N ( 3) 2.463359 1.470102 + H ( 4) 1.090206 2.169750 3.415096 + H ( 5) 1.089591 2.155694 2.717181 1.769062 + H ( 6) 1.088918 2.157402 2.709566 1.772831 1.759526 + H ( 7) 2.141288 1.093154 2.126426 2.475727 2.490362 3.049659 + H ( 8) 2.147839 1.090318 2.105073 2.489720 3.052423 2.499924 + H ( 9) 3.210646 2.058616 1.010092 4.085081 3.646236 3.280133 + H ( 10) 3.084305 2.060575 1.010697 3.989009 3.062718 3.525731 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.752303 + H ( 9) 2.731716 2.205913 + H ( 10) 2.235934 2.823481 1.614088 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000010 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2576 shell pairs + There are 17670 function pairs ( 22134 Cartesian) + Smallest overlap matrix eigenvalue = 8.16E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0787093874 3.48E-02 + 2 -134.9325798441 1.34E-02 + 3 -135.0967961868 4.03E-03 + 4 -135.1179616642 2.96E-03 + 5 -135.1494395526 2.79E-04 + 6 -135.1497158733 6.71E-05 + 7 -135.1497344035 1.42E-05 + 8 -135.1497352875 1.99E-06 + 9 -135.1497353047 8.49E-07 + 10 -135.1497353079 2.14E-07 + 11 -135.1497353081 3.34E-08 + 12 -135.1497353078 5.06E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 25.36 s + SCF energy in the final basis set = -135.1497353078 + Total energy in the final basis set = -135.1497353078 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.981 -0.822 -0.682 -0.568 -0.528 + -0.476 -0.438 -0.425 -0.394 -0.304 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.155 0.165 0.182 0.228 + 0.244 0.294 0.313 0.351 0.364 0.370 0.455 0.460 + 0.485 0.493 0.504 0.509 0.518 0.532 0.555 0.568 + 0.592 0.622 0.633 0.650 0.715 0.822 0.835 0.884 + 0.895 0.967 1.005 1.015 1.050 1.064 1.087 1.114 + 1.131 1.135 1.158 1.180 1.203 1.213 1.251 1.273 + 1.305 1.325 1.366 1.379 1.418 1.428 1.465 1.533 + 1.553 1.593 1.603 1.635 1.690 1.729 1.809 1.865 + 2.233 2.292 2.301 2.309 2.424 2.445 2.461 2.525 + 2.579 2.640 2.654 2.784 2.794 2.819 2.834 2.839 + 2.898 2.922 2.947 2.987 3.007 3.019 3.078 3.086 + 3.102 3.124 3.149 3.165 3.194 3.243 3.264 3.298 + 3.313 3.331 3.375 3.425 3.435 3.446 3.477 3.496 + 3.501 3.518 3.584 3.586 3.627 3.667 3.713 3.733 + 3.776 3.792 3.812 3.818 3.857 3.868 3.899 3.955 + 3.976 3.995 4.003 4.015 4.038 4.057 4.071 4.115 + 4.133 4.185 4.215 4.238 4.243 4.284 4.317 4.358 + 4.431 4.441 4.489 4.631 4.727 4.766 4.800 4.813 + 4.826 4.832 4.849 4.972 4.990 5.015 5.127 5.146 + 5.252 5.284 5.292 5.307 5.339 5.380 5.392 5.464 + 5.478 5.563 5.643 5.702 5.798 5.833 5.845 5.899 + 5.926 6.105 6.153 6.738 11.675 13.006 13.387 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.981 -0.822 -0.682 -0.568 -0.528 + -0.476 -0.438 -0.425 -0.394 -0.304 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.155 0.165 0.182 0.228 + 0.244 0.294 0.313 0.351 0.364 0.370 0.455 0.460 + 0.485 0.493 0.504 0.509 0.518 0.532 0.555 0.568 + 0.592 0.622 0.633 0.650 0.715 0.822 0.835 0.884 + 0.895 0.967 1.005 1.015 1.050 1.064 1.087 1.114 + 1.131 1.135 1.158 1.180 1.203 1.213 1.251 1.273 + 1.305 1.325 1.366 1.379 1.418 1.428 1.465 1.533 + 1.553 1.593 1.603 1.635 1.690 1.729 1.809 1.865 + 2.233 2.292 2.301 2.309 2.424 2.445 2.461 2.525 + 2.579 2.640 2.654 2.784 2.794 2.819 2.834 2.839 + 2.898 2.922 2.947 2.987 3.007 3.019 3.078 3.086 + 3.102 3.124 3.149 3.165 3.194 3.243 3.264 3.298 + 3.313 3.331 3.375 3.425 3.435 3.446 3.477 3.496 + 3.501 3.518 3.584 3.586 3.627 3.667 3.713 3.733 + 3.776 3.792 3.812 3.818 3.857 3.868 3.899 3.955 + 3.976 3.995 4.003 4.015 4.038 4.057 4.071 4.115 + 4.133 4.185 4.215 4.238 4.243 4.284 4.317 4.358 + 4.431 4.441 4.489 4.631 4.727 4.766 4.800 4.813 + 4.826 4.832 4.849 4.972 4.990 5.015 5.127 5.146 + 5.252 5.284 5.292 5.307 5.339 5.380 5.392 5.464 + 5.478 5.563 5.643 5.702 5.798 5.833 5.845 5.899 + 5.926 6.105 6.153 6.738 11.675 13.006 13.387 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.282459 0.000000 + 2 C -0.144489 0.000000 + 3 N -0.416430 0.000000 + 4 H 0.087883 0.000000 + 5 H 0.101932 0.000000 + 6 H 0.105626 0.000000 + 7 H 0.097742 0.000000 + 8 H 0.104589 0.000000 + 9 H 0.173615 0.000000 + 10 H 0.171992 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7294 Y 1.1270 Z 0.3471 + Tot 1.3866 + Quadrupole Moments (Debye-Ang) + XX -18.9915 XY -0.3375 YY -23.0764 + XZ -0.0617 YZ -0.7986 ZZ -19.4125 + Octopole Moments (Debye-Ang^2) + XXX -15.1317 XXY 1.8973 XYY -0.9432 + YYY 9.8588 XXZ 0.5060 XYZ 1.0506 + YYZ 0.8089 XZZ -5.3722 YZZ 1.6827 + ZZZ 0.8389 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.4804 XXXY -1.3463 XXYY -40.5643 + XYYY -9.0999 YYYY -65.1238 XXXZ 10.5194 + XXYZ -2.7093 XYYZ 2.9258 YYYZ -4.4935 + XXZZ -34.1453 XYZZ -1.3420 YYZZ -17.5773 + XZZZ 8.2117 YZZZ -2.5161 ZZZZ -42.6172 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002300 -0.0014462 0.0014590 -0.0000355 -0.0000787 0.0000316 + 2 -0.0001143 0.0011101 -0.0010846 0.0000407 0.0000836 -0.0000036 + 3 -0.0000429 0.0021881 -0.0018102 -0.0000618 -0.0000572 -0.0001103 + 7 8 9 10 + 1 0.0007478 0.0000789 0.0000033 -0.0009903 + 2 -0.0006471 -0.0001866 -0.0000458 0.0008475 + 3 -0.0013078 0.0000103 -0.0000113 0.0012030 + Max gradient component = 2.188E-03 + RMS gradient = 8.302E-04 + Gradient time: CPU 5.85 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3356151948 -0.2000225352 -0.2495627141 + 2 C 0.0086189433 0.3825575395 0.2173951671 + 3 N -1.0807876222 -0.5870205336 0.0321592591 + 4 H 2.1496916301 0.5115036551 -0.1097068516 + 5 H 1.2802230475 -0.4586055870 -1.3065751597 + 6 H 1.5639760267 -1.1100593442 0.3030909389 + 7 H -0.1842726645 1.3058782009 -0.3351059639 + 8 H 0.0824485115 0.6560891143 1.2702596502 + 9 H -1.6360993482 -0.6683060290 0.8719856766 + 10 H -1.7154168659 -0.2836169479 -0.6935822621 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149735308 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 10.000 10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010345 0.043027 0.050237 0.075613 0.082874 0.084176 + 0.101455 0.134525 0.158219 0.159924 0.160060 0.160887 + 0.164557 0.231096 0.323816 0.341451 0.345922 0.346752 + 0.348280 0.349164 0.351536 0.462030 0.464914 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000112 + Step Taken. Stepsize is 0.005686 + + Maximum Tolerance Cnvgd? + Gradient 0.000179 0.000300 YES + Displacement 0.002713 0.001200 NO + Energy change -0.000008 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006017 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3354705365 -0.1999584917 -0.2496921007 + 2 C 0.0088196807 0.3826837245 0.2166025613 + 3 N -1.0807277939 -0.5871095723 0.0317735519 + 4 H 2.1500053126 0.5109192445 -0.1090957427 + 5 H 1.2810922842 -0.4587950452 -1.3066851728 + 6 H 1.5628537505 -1.1100542995 0.3033291893 + 7 H -0.1847346228 1.3064993321 -0.3347890570 + 8 H 0.0820899357 0.6567125681 1.2695087085 + 9 H -1.6347258218 -0.6694392255 0.8723830660 + 10 H -1.7161464085 -0.2830607022 -0.6929772633 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8080334475 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522138 + N ( 3) 2.463153 1.470297 + H ( 4) 1.090221 2.169608 3.415135 + H ( 5) 1.089581 2.155729 2.717744 1.769061 + H ( 6) 1.088949 2.156574 2.708457 1.772681 1.759453 + H ( 7) 2.141887 1.093129 2.126717 2.476872 2.491886 3.049753 + H ( 8) 2.147748 1.090446 2.105048 2.489594 3.052661 2.499526 + H ( 9) 3.209600 2.058702 1.010107 4.084206 3.646190 3.277572 + H ( 10) 3.084765 2.060597 1.010676 3.989793 3.064467 3.525392 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.751339 + H ( 9) 2.732045 2.205412 + H ( 10) 2.236118 2.822796 1.614395 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000010 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2576 shell pairs + There are 17670 function pairs ( 22134 Cartesian) + Smallest overlap matrix eigenvalue = 8.16E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0789406774 3.48E-02 + 2 -134.9325957744 1.34E-02 + 3 -135.0967922123 4.03E-03 + 4 -135.1179590273 2.96E-03 + 5 -135.1494402874 2.79E-04 + 6 -135.1497164540 6.71E-05 + 7 -135.1497349997 1.42E-05 + 8 -135.1497358843 2.00E-06 + 9 -135.1497359015 8.48E-07 + 10 -135.1497359047 2.14E-07 + 11 -135.1497359049 3.34E-08 + 12 -135.1497359046 5.06E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.93 s wall 25.82 s + SCF energy in the final basis set = -135.1497359046 + Total energy in the final basis set = -135.1497359046 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.981 -0.822 -0.682 -0.567 -0.528 + -0.476 -0.438 -0.425 -0.394 -0.304 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.155 0.165 0.182 0.228 + 0.244 0.294 0.313 0.351 0.364 0.370 0.455 0.460 + 0.485 0.493 0.504 0.509 0.518 0.532 0.555 0.568 + 0.592 0.622 0.633 0.650 0.715 0.821 0.835 0.884 + 0.895 0.967 1.006 1.015 1.050 1.064 1.087 1.113 + 1.131 1.135 1.158 1.180 1.203 1.213 1.250 1.273 + 1.305 1.325 1.366 1.379 1.418 1.428 1.465 1.533 + 1.553 1.593 1.603 1.635 1.691 1.729 1.810 1.865 + 2.233 2.292 2.301 2.309 2.424 2.445 2.461 2.525 + 2.579 2.640 2.654 2.784 2.794 2.819 2.834 2.839 + 2.897 2.922 2.947 2.987 3.007 3.019 3.078 3.086 + 3.101 3.124 3.149 3.166 3.194 3.244 3.264 3.298 + 3.313 3.331 3.375 3.425 3.435 3.446 3.478 3.496 + 3.501 3.518 3.584 3.586 3.627 3.667 3.713 3.733 + 3.776 3.792 3.812 3.818 3.857 3.868 3.899 3.955 + 3.976 3.995 4.004 4.015 4.038 4.057 4.071 4.115 + 4.133 4.186 4.215 4.238 4.243 4.284 4.317 4.358 + 4.431 4.441 4.489 4.630 4.727 4.766 4.801 4.813 + 4.826 4.832 4.849 4.972 4.990 5.015 5.127 5.145 + 5.252 5.284 5.292 5.307 5.339 5.380 5.393 5.464 + 5.478 5.563 5.643 5.702 5.799 5.834 5.845 5.899 + 5.926 6.105 6.153 6.738 11.675 13.005 13.389 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.981 -0.822 -0.682 -0.567 -0.528 + -0.476 -0.438 -0.425 -0.394 -0.304 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.155 0.165 0.182 0.228 + 0.244 0.294 0.313 0.351 0.364 0.370 0.455 0.460 + 0.485 0.493 0.504 0.509 0.518 0.532 0.555 0.568 + 0.592 0.622 0.633 0.650 0.715 0.821 0.835 0.884 + 0.895 0.967 1.006 1.015 1.050 1.064 1.087 1.113 + 1.131 1.135 1.158 1.180 1.203 1.213 1.250 1.273 + 1.305 1.325 1.366 1.379 1.418 1.428 1.465 1.533 + 1.553 1.593 1.603 1.635 1.691 1.729 1.810 1.865 + 2.233 2.292 2.301 2.309 2.424 2.445 2.461 2.525 + 2.579 2.640 2.654 2.784 2.794 2.819 2.834 2.839 + 2.897 2.922 2.947 2.987 3.007 3.019 3.078 3.086 + 3.101 3.124 3.149 3.166 3.194 3.244 3.264 3.298 + 3.313 3.331 3.375 3.425 3.435 3.446 3.478 3.496 + 3.501 3.518 3.584 3.586 3.627 3.667 3.713 3.733 + 3.776 3.792 3.812 3.818 3.857 3.868 3.899 3.955 + 3.976 3.995 4.004 4.015 4.038 4.057 4.071 4.115 + 4.133 4.186 4.215 4.238 4.243 4.284 4.317 4.358 + 4.431 4.441 4.489 4.630 4.727 4.766 4.801 4.813 + 4.826 4.832 4.849 4.972 4.990 5.015 5.127 5.145 + 5.252 5.284 5.292 5.307 5.339 5.380 5.393 5.464 + 5.478 5.563 5.643 5.702 5.799 5.834 5.845 5.899 + 5.926 6.105 6.153 6.738 11.675 13.005 13.389 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.282352 0.000000 + 2 C -0.144492 0.000000 + 3 N -0.416562 0.000000 + 4 H 0.087870 0.000000 + 5 H 0.101976 0.000000 + 6 H 0.105591 0.000000 + 7 H 0.097780 0.000000 + 8 H 0.104493 0.000000 + 9 H 0.173661 0.000000 + 10 H 0.172034 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7284 Y 1.1268 Z 0.3491 + Tot 1.3864 + Quadrupole Moments (Debye-Ang) + XX -18.9920 XY -0.3385 YY -23.0727 + XZ -0.0643 YZ -0.8020 ZZ -19.4148 + Octopole Moments (Debye-Ang^2) + XXX -15.1217 XXY 1.8989 XYY -0.9483 + YYY 9.8590 XXZ 0.5067 XYZ 1.0568 + YYZ 0.8216 XZZ -5.3694 YZZ 1.6795 + ZZZ 0.8553 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.4555 XXXY -1.3520 XXYY -40.5639 + XYYY -9.0997 YYYY -65.1318 XXXZ 10.5234 + XXYZ -2.7110 XYYZ 2.9168 YYYZ -4.4964 + XXZZ -34.1394 XYZZ -1.3439 YYZZ -17.5755 + XZZZ 8.1972 YZZZ -2.5189 ZZZZ -42.6050 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000201 -0.0011255 0.0013417 -0.0000123 -0.0000474 0.0000149 + 2 -0.0000300 0.0009799 -0.0011642 0.0000220 0.0000679 -0.0000003 + 3 -0.0000283 0.0018968 -0.0017764 -0.0000500 -0.0000507 -0.0000893 + 7 8 9 10 + 1 0.0007128 0.0000133 0.0000234 -0.0009410 + 2 -0.0005781 -0.0001034 -0.0000525 0.0008587 + 3 -0.0011558 0.0000403 0.0000266 0.0011869 + Max gradient component = 1.897E-03 + RMS gradient = 7.612E-04 + Gradient time: CPU 5.94 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3354705365 -0.1999584917 -0.2496921007 + 2 C 0.0088196807 0.3826837245 0.2166025613 + 3 N -1.0807277939 -0.5871095723 0.0317735519 + 4 H 2.1500053126 0.5109192445 -0.1090957427 + 5 H 1.2810922842 -0.4587950452 -1.3066851728 + 6 H 1.5628537505 -1.1100542995 0.3033291893 + 7 H -0.1847346228 1.3064993321 -0.3347890570 + 8 H 0.0820899357 0.6567125681 1.2695087085 + 9 H -1.6347258218 -0.6694392255 0.8723830660 + 10 H -1.7161464085 -0.2830607022 -0.6929772633 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149735905 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 10.000 10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010491 0.036830 0.055009 0.075417 0.082421 0.084145 + 0.103029 0.134551 0.156734 0.159938 0.160087 0.161581 + 0.164661 0.230293 0.319044 0.341484 0.345309 0.346251 + 0.348173 0.349199 0.351128 0.461943 0.464397 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001040 + + Maximum Tolerance Cnvgd? + Gradient 0.000025 0.000300 YES + Displacement 0.000670 0.001200 YES + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522138 + N ( 3) 2.463153 1.470297 + H ( 4) 1.090221 2.169608 3.415135 + H ( 5) 1.089581 2.155729 2.717744 1.769061 + H ( 6) 1.088949 2.156574 2.708457 1.772681 1.759453 + H ( 7) 2.141887 1.093129 2.126717 2.476872 2.491886 3.049753 + H ( 8) 2.147748 1.090446 2.105048 2.489594 3.052661 2.499526 + H ( 9) 3.209600 2.058702 1.010107 4.084206 3.646190 3.277572 + H ( 10) 3.084765 2.060597 1.010676 3.989793 3.064467 3.525392 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.751339 + H ( 9) 2.732045 2.205412 + H ( 10) 2.236118 2.822796 1.614395 + + Final energy is -135.149735904644 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3354705365 -0.1999584917 -0.2496921007 + 2 C 0.0088196807 0.3826837245 0.2166025613 + 3 N -1.0807277939 -0.5871095723 0.0317735519 + 4 H 2.1500053126 0.5109192445 -0.1090957427 + 5 H 1.2810922842 -0.4587950452 -1.3066851728 + 6 H 1.5628537505 -1.1100542995 0.3033291893 + 7 H -0.1847346228 1.3064993321 -0.3347890570 + 8 H 0.0820899357 0.6567125681 1.2695087085 + 9 H -1.6347258218 -0.6694392255 0.8723830660 + 10 H -1.7161464085 -0.2830607022 -0.6929772633 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090446 +H 1 1.093129 2 106.652840 +N 1 1.470297 2 109.689845 3 120.613552 0 +H 4 1.010107 1 110.828518 2 -10.227656 0 +H 4 1.010676 1 110.953600 2 -127.771480 0 +C 1 1.522138 2 109.476769 3 -117.626905 0 +H 7 1.088949 1 110.262811 2 -62.393367 0 +H 7 1.089581 1 110.158170 2 178.833788 0 +H 7 1.090221 1 111.227872 2 58.489782 0 +$end + +PES scan, value: 10.0000 energy: -135.1497359046 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522138 + N ( 3) 2.463153 1.470297 + H ( 4) 1.090221 2.169608 3.415135 + H ( 5) 1.089581 2.155729 2.717744 1.769061 + H ( 6) 1.088949 2.156574 2.708457 1.772681 1.759453 + H ( 7) 2.141887 1.093129 2.126717 2.476872 2.491886 3.049753 + H ( 8) 2.147748 1.090446 2.105048 2.489594 3.052661 2.499526 + H ( 9) 3.209600 2.058702 1.010107 4.084206 3.646190 3.277572 + H ( 10) 3.084765 2.060597 1.010676 3.989793 3.064467 3.525392 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.751339 + H ( 9) 2.732045 2.205412 + H ( 10) 2.236118 2.822796 1.614395 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000010 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0789406764 3.48E-02 + 2 -134.9325957734 1.34E-02 + 3 -135.0967922113 4.03E-03 + 4 -135.1179590263 2.96E-03 + 5 -135.1494402864 2.79E-04 + 6 -135.1497164530 6.71E-05 + 7 -135.1497349987 1.42E-05 + 8 -135.1497358833 2.00E-06 + 9 -135.1497359005 8.48E-07 + 10 -135.1497359037 2.14E-07 + 11 -135.1497359039 3.34E-08 + 12 -135.1497359036 5.06E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.90 s wall 24.30 s + SCF energy in the final basis set = -135.1497359036 + Total energy in the final basis set = -135.1497359036 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.981 -0.822 -0.682 -0.567 -0.528 + -0.476 -0.438 -0.425 -0.394 -0.304 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.155 0.165 0.182 0.228 + 0.244 0.294 0.313 0.351 0.364 0.370 0.455 0.460 + 0.485 0.493 0.504 0.509 0.518 0.532 0.555 0.568 + 0.592 0.622 0.633 0.650 0.715 0.821 0.835 0.884 + 0.895 0.967 1.006 1.015 1.050 1.064 1.087 1.113 + 1.131 1.135 1.158 1.180 1.203 1.213 1.250 1.273 + 1.305 1.325 1.366 1.379 1.418 1.428 1.465 1.533 + 1.553 1.593 1.603 1.635 1.691 1.729 1.810 1.865 + 2.233 2.292 2.301 2.309 2.424 2.445 2.461 2.525 + 2.579 2.640 2.654 2.784 2.794 2.819 2.834 2.839 + 2.897 2.922 2.947 2.987 3.007 3.019 3.078 3.086 + 3.101 3.124 3.149 3.166 3.194 3.244 3.264 3.298 + 3.313 3.331 3.375 3.425 3.435 3.446 3.478 3.496 + 3.501 3.518 3.584 3.586 3.627 3.667 3.713 3.733 + 3.776 3.792 3.812 3.818 3.857 3.868 3.899 3.955 + 3.976 3.995 4.004 4.015 4.038 4.057 4.071 4.115 + 4.133 4.186 4.215 4.238 4.243 4.284 4.317 4.358 + 4.431 4.441 4.489 4.630 4.727 4.766 4.801 4.813 + 4.826 4.832 4.849 4.972 4.990 5.015 5.127 5.145 + 5.252 5.284 5.292 5.307 5.339 5.380 5.393 5.464 + 5.478 5.563 5.643 5.702 5.799 5.834 5.845 5.899 + 5.926 6.105 6.153 6.738 11.675 13.005 13.389 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.981 -0.822 -0.682 -0.567 -0.528 + -0.476 -0.438 -0.425 -0.394 -0.304 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.155 0.165 0.182 0.228 + 0.244 0.294 0.313 0.351 0.364 0.370 0.455 0.460 + 0.485 0.493 0.504 0.509 0.518 0.532 0.555 0.568 + 0.592 0.622 0.633 0.650 0.715 0.821 0.835 0.884 + 0.895 0.967 1.006 1.015 1.050 1.064 1.087 1.113 + 1.131 1.135 1.158 1.180 1.203 1.213 1.250 1.273 + 1.305 1.325 1.366 1.379 1.418 1.428 1.465 1.533 + 1.553 1.593 1.603 1.635 1.691 1.729 1.810 1.865 + 2.233 2.292 2.301 2.309 2.424 2.445 2.461 2.525 + 2.579 2.640 2.654 2.784 2.794 2.819 2.834 2.839 + 2.897 2.922 2.947 2.987 3.007 3.019 3.078 3.086 + 3.101 3.124 3.149 3.166 3.194 3.244 3.264 3.298 + 3.313 3.331 3.375 3.425 3.435 3.446 3.478 3.496 + 3.501 3.518 3.584 3.586 3.627 3.667 3.713 3.733 + 3.776 3.792 3.812 3.818 3.857 3.868 3.899 3.955 + 3.976 3.995 4.004 4.015 4.038 4.057 4.071 4.115 + 4.133 4.186 4.215 4.238 4.243 4.284 4.317 4.358 + 4.431 4.441 4.489 4.630 4.727 4.766 4.801 4.813 + 4.826 4.832 4.849 4.972 4.990 5.015 5.127 5.145 + 5.252 5.284 5.292 5.307 5.339 5.380 5.393 5.464 + 5.478 5.563 5.643 5.702 5.799 5.834 5.845 5.899 + 5.926 6.105 6.153 6.738 11.675 13.005 13.389 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.282352 0.000000 + 2 C -0.144492 0.000000 + 3 N -0.416562 0.000000 + 4 H 0.087870 0.000000 + 5 H 0.101976 0.000000 + 6 H 0.105591 0.000000 + 7 H 0.097780 0.000000 + 8 H 0.104493 0.000000 + 9 H 0.173661 0.000000 + 10 H 0.172034 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7284 Y 1.1268 Z 0.3491 + Tot 1.3864 + Quadrupole Moments (Debye-Ang) + XX -18.9920 XY -0.3385 YY -23.0727 + XZ -0.0643 YZ -0.8020 ZZ -19.4148 + Octopole Moments (Debye-Ang^2) + XXX -15.1217 XXY 1.8989 XYY -0.9483 + YYY 9.8590 XXZ 0.5067 XYZ 1.0568 + YYZ 0.8216 XZZ -5.3694 YZZ 1.6795 + ZZZ 0.8553 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.4555 XXXY -1.3520 XXYY -40.5639 + XYYY -9.0997 YYYY -65.1318 XXXZ 10.5234 + XXYZ -2.7110 XYYZ 2.9168 YYYZ -4.4964 + XXZZ -34.1394 XYZZ -1.3439 YYZZ -17.5755 + XZZZ 8.1972 YZZZ -2.5189 ZZZZ -42.6050 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000201 -0.0011255 0.0013417 -0.0000123 -0.0000474 0.0000149 + 2 -0.0000300 0.0009799 -0.0011642 0.0000220 0.0000679 -0.0000003 + 3 -0.0000283 0.0018968 -0.0017764 -0.0000500 -0.0000507 -0.0000893 + 7 8 9 10 + 1 0.0007128 0.0000133 0.0000234 -0.0009410 + 2 -0.0005781 -0.0001034 -0.0000525 0.0008587 + 3 -0.0011558 0.0000403 0.0000266 0.0011869 + Max gradient component = 1.897E-03 + RMS gradient = 7.612E-04 + Gradient time: CPU 5.99 s wall 6.31 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3354705365 -0.1999584917 -0.2496921007 + 2 C 0.0088196807 0.3826837245 0.2166025613 + 3 N -1.0807277939 -0.5871095723 0.0317735519 + 4 H 2.1500053126 0.5109192445 -0.1090957427 + 5 H 1.2810922842 -0.4587950452 -1.3066851728 + 6 H 1.5628537505 -1.1100542995 0.3033291893 + 7 H -0.1847346228 1.3064993321 -0.3347890570 + 8 H 0.0820899357 0.6567125681 1.2695087085 + 9 H -1.6347258218 -0.6694392255 0.8723830660 + 10 H -1.7161464085 -0.2830607022 -0.6929772633 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149735904 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 10.000 20.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056521 0.072707 0.080168 0.082931 + 0.084136 0.100947 0.133750 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218835 0.301615 0.344535 0.347612 + 0.347871 0.348611 0.349344 0.357046 0.458595 0.459546 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01516275 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01485674 + Step Taken. Stepsize is 0.171952 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171951 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.179614 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3464901365 -0.2053663764 -0.2557910847 + 2 C 0.0200132388 0.3811721001 0.2059909812 + 3 N -1.0943928879 -0.5646691977 0.0470168824 + 4 H 2.1630759029 0.5021217682 -0.1100870049 + 5 H 1.2958188123 -0.4618030364 -1.3135556386 + 6 H 1.5680644239 -1.1174857642 0.2962748782 + 7 H -0.2262244401 1.3219575033 -0.2932495181 + 8 H 0.0817216135 0.6578142028 1.2589715868 + 9 H -1.6489933231 -0.6471711868 0.8872001173 + 10 H -1.7015766237 -0.3181724801 -0.7224134591 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6412881122 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522107 + N ( 3) 2.485699 1.470303 + H ( 4) 1.090221 2.169620 3.431301 + H ( 5) 1.089584 2.155762 2.752245 1.769074 + H ( 6) 1.088960 2.156522 2.730644 1.772653 1.759429 + H ( 7) 2.192613 1.093138 2.104485 2.532674 2.557233 3.085109 + H ( 8) 2.153886 1.090462 2.084837 2.496116 3.057036 2.507527 + H ( 9) 3.236440 2.075360 1.010097 4.104550 3.680979 3.304519 + H ( 10) 3.085640 2.077231 1.010671 3.997920 3.058506 3.516700 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.716190 + H ( 9) 2.700963 2.199221 + H ( 10) 2.247415 2.838765 1.643734 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000009 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17699 function pairs ( 22169 Cartesian) + Smallest overlap matrix eigenvalue = 8.49E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0732697276 3.47E-02 + 2 -134.9328168161 1.34E-02 + 3 -135.0965966608 4.02E-03 + 4 -135.1176078990 2.96E-03 + 5 -135.1488963288 2.76E-04 + 6 -135.1491657997 6.61E-05 + 7 -135.1491838745 1.40E-05 + 8 -135.1491847296 2.12E-06 + 9 -135.1491847482 9.04E-07 + 10 -135.1491847518 2.06E-07 + 11 -135.1491847519 3.25E-08 + 12 -135.1491847518 4.80E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.90 s wall 25.19 s + SCF energy in the final basis set = -135.1491847518 + Total energy in the final basis set = -135.1491847518 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.556 -10.515 -0.978 -0.821 -0.684 -0.567 -0.526 + -0.477 -0.442 -0.426 -0.391 -0.299 + -- Virtual -- + 0.066 0.105 0.108 0.125 0.155 0.165 0.181 0.230 + 0.246 0.295 0.310 0.352 0.366 0.370 0.457 0.460 + 0.482 0.497 0.503 0.509 0.527 0.533 0.552 0.571 + 0.591 0.621 0.632 0.649 0.717 0.811 0.835 0.883 + 0.895 0.964 1.007 1.018 1.053 1.056 1.083 1.117 + 1.127 1.138 1.155 1.184 1.206 1.211 1.256 1.273 + 1.310 1.330 1.373 1.385 1.418 1.434 1.457 1.519 + 1.551 1.592 1.603 1.637 1.699 1.731 1.809 1.856 + 2.242 2.292 2.297 2.312 2.423 2.430 2.480 2.522 + 2.569 2.640 2.655 2.776 2.799 2.813 2.830 2.836 + 2.891 2.929 2.950 2.973 3.009 3.020 3.077 3.080 + 3.101 3.121 3.139 3.175 3.219 3.248 3.257 3.294 + 3.298 3.330 3.386 3.424 3.431 3.456 3.484 3.506 + 3.506 3.525 3.571 3.581 3.607 3.660 3.720 3.735 + 3.773 3.784 3.809 3.826 3.855 3.867 3.901 3.956 + 3.984 3.995 4.009 4.014 4.051 4.056 4.070 4.122 + 4.127 4.189 4.215 4.240 4.251 4.284 4.319 4.338 + 4.405 4.441 4.474 4.649 4.700 4.745 4.802 4.807 + 4.821 4.829 4.888 4.978 5.001 5.017 5.115 5.150 + 5.231 5.266 5.295 5.304 5.335 5.373 5.407 5.456 + 5.476 5.521 5.669 5.706 5.797 5.822 5.844 5.900 + 5.958 6.112 6.144 6.713 11.658 12.990 13.372 + + Beta MOs + -- Occupied -- +-14.715 -10.556 -10.515 -0.978 -0.821 -0.684 -0.567 -0.526 + -0.477 -0.442 -0.426 -0.391 -0.299 + -- Virtual -- + 0.066 0.105 0.108 0.125 0.155 0.165 0.181 0.230 + 0.246 0.295 0.310 0.352 0.366 0.370 0.457 0.460 + 0.482 0.497 0.503 0.509 0.527 0.533 0.552 0.571 + 0.591 0.621 0.632 0.649 0.717 0.811 0.835 0.883 + 0.895 0.964 1.007 1.018 1.053 1.056 1.083 1.117 + 1.127 1.138 1.155 1.184 1.206 1.211 1.256 1.273 + 1.310 1.330 1.373 1.385 1.418 1.434 1.457 1.519 + 1.551 1.592 1.603 1.637 1.699 1.731 1.809 1.856 + 2.242 2.292 2.297 2.312 2.423 2.430 2.480 2.522 + 2.569 2.640 2.655 2.776 2.799 2.813 2.830 2.836 + 2.891 2.929 2.950 2.973 3.009 3.020 3.077 3.080 + 3.101 3.121 3.139 3.175 3.219 3.248 3.257 3.294 + 3.298 3.330 3.386 3.424 3.431 3.456 3.484 3.506 + 3.506 3.525 3.571 3.581 3.607 3.660 3.720 3.735 + 3.773 3.784 3.809 3.826 3.855 3.867 3.901 3.956 + 3.984 3.995 4.009 4.014 4.051 4.056 4.070 4.122 + 4.127 4.189 4.215 4.240 4.251 4.284 4.319 4.338 + 4.405 4.441 4.474 4.649 4.700 4.745 4.802 4.807 + 4.821 4.829 4.888 4.978 5.001 5.017 5.115 5.150 + 5.231 5.266 5.295 5.304 5.335 5.373 5.407 5.456 + 5.476 5.521 5.669 5.706 5.797 5.822 5.844 5.900 + 5.958 6.112 6.144 6.713 11.658 12.990 13.372 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.281628 0.000000 + 2 C -0.140298 0.000000 + 3 N -0.432925 0.000000 + 4 H 0.089405 0.000000 + 5 H 0.100851 0.000000 + 6 H 0.107287 0.000000 + 7 H 0.097762 0.000000 + 8 H 0.103923 0.000000 + 9 H 0.178893 0.000000 + 10 H 0.176731 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6748 Y 1.0500 Z 0.2903 + Tot 1.2815 + Quadrupole Moments (Debye-Ang) + XX -18.9701 XY -0.3150 YY -22.9925 + XZ -0.0076 YZ -0.6258 ZZ -19.3434 + Octopole Moments (Debye-Ang^2) + XXX -14.7614 XXY 1.6451 XYY -1.0696 + YYY 9.5836 XXZ 0.4911 XYZ 0.9072 + YYZ 0.7825 XZZ -5.6451 YZZ 1.4591 + ZZZ 0.7443 + Hexadecapole Moments (Debye-Ang^3) + XXXX -173.7429 XXXY -0.4732 XXYY -40.6983 + XYYY -8.7802 YYYY -64.2185 XXXZ 10.9862 + XXYZ -2.5698 XYYZ 3.2456 YYYZ -4.2563 + XXZZ -34.1530 XYZZ -1.0414 YYZZ -17.5075 + XZZZ 8.6930 YZZZ -2.4675 ZZZZ -42.5655 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0029787 0.0096930 -0.0039928 0.0003456 -0.0005086 0.0007252 + 2 -0.0021770 -0.0025197 0.0046364 -0.0000168 0.0001560 -0.0002954 + 3 0.0023967 -0.0057029 0.0002900 0.0000360 0.0001282 -0.0003589 + 7 8 9 10 + 1 -0.0060475 -0.0027880 0.0002982 -0.0007038 + 2 0.0003367 0.0020623 -0.0021175 -0.0000650 + 3 0.0040595 -0.0013442 0.0027180 -0.0022223 + Max gradient component = 9.693E-03 + RMS gradient = 3.029E-03 + Gradient time: CPU 5.94 s wall 6.23 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3464901365 -0.2053663764 -0.2557910847 + 2 C 0.0200132388 0.3811721001 0.2059909812 + 3 N -1.0943928879 -0.5646691977 0.0470168824 + 4 H 2.1630759029 0.5021217682 -0.1100870049 + 5 H 1.2958188123 -0.4618030364 -1.3135556386 + 6 H 1.5680644239 -1.1174857642 0.2962748782 + 7 H -0.2262244401 1.3219575033 -0.2932495181 + 8 H 0.0817216135 0.6578142028 1.2589715868 + 9 H -1.6489933231 -0.6471711868 0.8872001173 + 10 H -1.7015766237 -0.3181724801 -0.7224134591 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149184752 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 19.852 20.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.966197 0.045000 0.060956 0.072878 0.081728 0.083016 + 0.084139 0.116686 0.143440 0.160000 0.162709 0.224669 + 0.307632 0.344551 0.347839 0.348106 0.348630 0.349385 + 0.358747 0.458991 0.464289 1.039298 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002300 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00071742 + Step Taken. Stepsize is 0.074165 + + Maximum Tolerance Cnvgd? + Gradient 0.004699 0.000300 NO + Displacement 0.029941 0.001200 NO + Energy change 0.000551 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.089636 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3360337966 -0.2021090366 -0.2573047107 + 2 C 0.0170548494 0.3844205828 0.2127628723 + 3 N -1.0879797242 -0.5694807990 0.0519621438 + 4 H 2.1542368729 0.5031845173 -0.1119386521 + 5 H 1.2834952830 -0.4566614613 -1.3155930491 + 6 H 1.5537996583 -1.1153550187 0.2939428608 + 7 H -0.2042753704 1.3272944722 -0.2945744896 + 8 H 0.0896933259 0.6574613302 1.2670077296 + 9 H -1.6542975976 -0.6417042546 0.8830755153 + 10 H -1.6837642406 -0.3386527995 -0.7289824798 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8041764553 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518119 + N ( 3) 2.471123 1.468634 + H ( 4) 1.089966 2.164967 3.418983 + H ( 5) 1.089739 2.155728 2.739859 1.768694 + H ( 6) 1.088721 2.148837 2.708419 1.773396 1.759985 + H ( 7) 2.170948 1.093339 2.121032 2.505014 2.537408 3.066548 + H ( 8) 2.148431 1.091448 2.090128 2.487496 3.055529 2.496666 + H ( 9) 3.230448 2.072600 1.008306 4.099483 3.674100 3.295954 + H ( 10) 3.059461 2.074248 1.009017 3.977397 3.026990 3.483025 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.724423 + H ( 9) 2.714108 2.208334 + H ( 10) 2.270017 2.849802 1.640561 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000009 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17699 function pairs ( 22169 Cartesian) + Smallest overlap matrix eigenvalue = 8.43E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0824644832 3.48E-02 + 2 -134.9337332409 1.34E-02 + 3 -135.0970392974 4.02E-03 + 4 -135.1181144722 2.96E-03 + 5 -135.1494170124 2.73E-04 + 6 -135.1496803680 6.61E-05 + 7 -135.1496983861 1.40E-05 + 8 -135.1496992417 2.05E-06 + 9 -135.1496992595 8.64E-07 + 10 -135.1496992628 2.10E-07 + 11 -135.1496992630 3.29E-08 + 12 -135.1496992628 4.88E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.91 s wall 24.61 s + SCF energy in the final basis set = -135.1496992628 + Total energy in the final basis set = -135.1496992628 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.514 -0.979 -0.822 -0.684 -0.568 -0.528 + -0.477 -0.441 -0.425 -0.392 -0.299 + -- Virtual -- + 0.066 0.105 0.108 0.125 0.155 0.165 0.180 0.230 + 0.246 0.294 0.311 0.352 0.367 0.371 0.457 0.460 + 0.482 0.498 0.503 0.509 0.526 0.533 0.553 0.572 + 0.591 0.622 0.634 0.651 0.717 0.814 0.837 0.881 + 0.896 0.964 1.005 1.018 1.053 1.055 1.083 1.120 + 1.129 1.140 1.157 1.189 1.206 1.214 1.253 1.273 + 1.308 1.329 1.372 1.388 1.419 1.433 1.460 1.520 + 1.552 1.592 1.601 1.637 1.695 1.730 1.811 1.863 + 2.243 2.294 2.300 2.314 2.429 2.436 2.478 2.526 + 2.573 2.638 2.657 2.778 2.798 2.814 2.832 2.839 + 2.892 2.928 2.949 2.976 3.013 3.018 3.080 3.080 + 3.101 3.122 3.142 3.173 3.220 3.247 3.258 3.293 + 3.302 3.331 3.390 3.423 3.432 3.455 3.485 3.505 + 3.508 3.528 3.577 3.580 3.613 3.663 3.724 3.739 + 3.778 3.786 3.815 3.827 3.855 3.869 3.903 3.956 + 3.982 3.995 4.006 4.020 4.047 4.057 4.072 4.124 + 4.129 4.193 4.221 4.241 4.256 4.285 4.322 4.344 + 4.404 4.443 4.476 4.645 4.704 4.752 4.805 4.807 + 4.826 4.829 4.877 4.980 5.001 5.021 5.113 5.147 + 5.235 5.275 5.295 5.306 5.344 5.378 5.404 5.461 + 5.476 5.531 5.673 5.709 5.799 5.828 5.850 5.905 + 5.962 6.117 6.144 6.719 11.693 13.023 13.409 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.514 -0.979 -0.822 -0.684 -0.568 -0.528 + -0.477 -0.441 -0.425 -0.392 -0.299 + -- Virtual -- + 0.066 0.105 0.108 0.125 0.155 0.165 0.180 0.230 + 0.246 0.294 0.311 0.352 0.367 0.371 0.457 0.460 + 0.482 0.498 0.503 0.509 0.526 0.533 0.553 0.572 + 0.591 0.622 0.634 0.651 0.717 0.814 0.837 0.881 + 0.896 0.964 1.005 1.018 1.053 1.055 1.083 1.120 + 1.129 1.140 1.157 1.189 1.206 1.214 1.253 1.273 + 1.308 1.329 1.372 1.388 1.419 1.433 1.460 1.520 + 1.552 1.592 1.601 1.637 1.695 1.730 1.811 1.863 + 2.243 2.294 2.300 2.314 2.429 2.436 2.478 2.526 + 2.573 2.638 2.657 2.778 2.798 2.814 2.832 2.839 + 2.892 2.928 2.949 2.976 3.013 3.018 3.080 3.080 + 3.101 3.122 3.142 3.173 3.220 3.247 3.258 3.293 + 3.302 3.331 3.390 3.423 3.432 3.455 3.485 3.505 + 3.508 3.528 3.577 3.580 3.613 3.663 3.724 3.739 + 3.778 3.786 3.815 3.827 3.855 3.869 3.903 3.956 + 3.982 3.995 4.006 4.020 4.047 4.057 4.072 4.124 + 4.129 4.193 4.221 4.241 4.256 4.285 4.322 4.344 + 4.404 4.443 4.476 4.645 4.704 4.752 4.805 4.807 + 4.826 4.829 4.877 4.980 5.001 5.021 5.113 5.147 + 5.235 5.275 5.295 5.306 5.344 5.378 5.404 5.461 + 5.476 5.531 5.673 5.709 5.799 5.828 5.850 5.905 + 5.962 6.117 6.144 6.719 11.693 13.023 13.409 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.281774 0.000000 + 2 C -0.139701 0.000000 + 3 N -0.431263 0.000000 + 4 H 0.088545 0.000000 + 5 H 0.100605 0.000000 + 6 H 0.106905 0.000000 + 7 H 0.096997 0.000000 + 8 H 0.104187 0.000000 + 9 H 0.178776 0.000000 + 10 H 0.176723 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6954 Y 1.0434 Z 0.2642 + Tot 1.2815 + Quadrupole Moments (Debye-Ang) + XX -19.0160 XY -0.2225 YY -23.0087 + XZ 0.0134 YZ -0.5675 ZZ -19.3057 + Octopole Moments (Debye-Ang^2) + XXX -14.7767 XXY 1.5502 XYY -1.0590 + YYY 9.5818 XXZ 0.4757 XYZ 0.8289 + YYZ 0.6555 XZZ -5.6222 YZZ 1.4530 + ZZZ 0.5897 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.0294 XXXY -0.5679 XXYY -40.4048 + XYYY -8.9292 YYYY -64.5794 XXXZ 10.8852 + XXYZ -2.4523 XYYZ 3.3286 YYYZ -4.2379 + XXZZ -33.8223 XYZZ -1.0844 YYZZ -17.5899 + XZZZ 8.8443 YZZZ -2.4340 ZZZZ -42.7378 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002576 0.0070124 -0.0044581 -0.0001183 -0.0001799 0.0000121 + 2 -0.0008067 -0.0024332 0.0032155 0.0000123 0.0000749 0.0000115 + 3 0.0016219 -0.0043742 0.0000158 0.0000897 0.0000136 -0.0000631 + 7 8 9 10 + 1 -0.0025993 -0.0015943 0.0012939 0.0003739 + 2 0.0005024 0.0020361 -0.0021571 -0.0004558 + 3 0.0027641 -0.0004772 0.0013596 -0.0009503 + Max gradient component = 7.012E-03 + RMS gradient = 2.151E-03 + Gradient time: CPU 5.90 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3360337966 -0.2021090366 -0.2573047107 + 2 C 0.0170548494 0.3844205828 0.2127628723 + 3 N -1.0879797242 -0.5694807990 0.0519621438 + 4 H 2.1542368729 0.5031845173 -0.1119386521 + 5 H 1.2834952830 -0.4566614613 -1.3155930491 + 6 H 1.5537996583 -1.1153550187 0.2939428608 + 7 H -0.2042753704 1.3272944722 -0.2945744896 + 8 H 0.0896933259 0.6574613302 1.2670077296 + 9 H -1.6542975976 -0.6417042546 0.8830755153 + 10 H -1.6837642406 -0.3386527995 -0.7289824798 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149699263 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 20.000 20.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.955653 0.032956 0.045001 0.072903 0.079054 0.083075 + 0.084140 0.106305 0.133630 0.159877 0.160000 0.163979 + 0.230520 0.329081 0.344590 0.347803 0.348593 0.349103 + 0.350551 0.358797 0.459055 0.470187 1.054933 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000004 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00064672 + Step Taken. Stepsize is 0.135089 + + Maximum Tolerance Cnvgd? + Gradient 0.002065 0.000300 NO + Displacement 0.061391 0.001200 NO + Energy change -0.000515 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.127111 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3277720794 -0.1976193228 -0.2591086219 + 2 C 0.0099972806 0.3829753234 0.2255777656 + 3 N -1.0819048350 -0.5783349076 0.0624031346 + 4 H 2.1463436884 0.5083838531 -0.1173704787 + 5 H 1.2696892749 -0.4474878728 -1.3183048657 + 6 H 1.5524790587 -1.1131218983 0.2857508719 + 7 H -0.1837371755 1.3234820998 -0.2991866193 + 8 H 0.0966581091 0.6463714315 1.2813428696 + 9 H -1.6749685746 -0.6123536503 0.8757560196 + 10 H -1.6583320528 -0.3638975231 -0.7365023352 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9307721689 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519389 + N ( 3) 2.460662 1.463897 + H ( 4) 1.090225 2.167329 3.410992 + H ( 5) 1.089819 2.158719 2.730104 1.767613 + H ( 6) 1.088811 2.149692 2.697380 1.773263 1.759555 + H ( 7) 2.144765 1.094287 2.134095 2.475221 2.507466 3.048547 + H ( 8) 2.144983 1.091571 2.091586 2.485287 3.054619 2.491272 + H ( 9) 3.236723 2.062164 1.007187 4.104239 3.675880 3.318930 + H ( 10) 3.028592 2.065609 1.008217 3.952184 2.986434 3.451905 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742175 + H ( 9) 2.711406 2.210781 + H ( 10) 2.283183 2.858729 1.631375 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17700 function pairs ( 22170 Cartesian) + Smallest overlap matrix eigenvalue = 8.32E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0895729538 3.49E-02 + 2 -134.9340397279 1.34E-02 + 3 -135.0973123194 4.03E-03 + 4 -135.1185260442 2.96E-03 + 5 -135.1498281193 2.71E-04 + 6 -135.1500870359 6.59E-05 + 7 -135.1501049363 1.40E-05 + 8 -135.1501057956 1.98E-06 + 9 -135.1501058127 8.23E-07 + 10 -135.1501058157 2.15E-07 + 11 -135.1501058159 3.32E-08 + 12 -135.1501058157 4.90E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.87 s wall 24.93 s + SCF energy in the final basis set = -135.1501058157 + Total energy in the final basis set = -135.1501058157 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.514 -0.981 -0.822 -0.683 -0.569 -0.529 + -0.478 -0.438 -0.425 -0.393 -0.301 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.155 0.166 0.179 0.229 + 0.246 0.295 0.313 0.352 0.367 0.372 0.455 0.460 + 0.482 0.498 0.504 0.509 0.524 0.534 0.555 0.570 + 0.591 0.622 0.637 0.654 0.719 0.817 0.840 0.877 + 0.897 0.964 1.000 1.016 1.048 1.053 1.084 1.123 + 1.130 1.142 1.160 1.193 1.206 1.219 1.252 1.270 + 1.307 1.328 1.371 1.390 1.419 1.432 1.465 1.522 + 1.555 1.592 1.599 1.639 1.689 1.730 1.812 1.868 + 2.243 2.294 2.301 2.313 2.434 2.444 2.471 2.530 + 2.579 2.636 2.657 2.781 2.798 2.819 2.834 2.843 + 2.895 2.925 2.951 2.979 3.012 3.020 3.077 3.082 + 3.101 3.121 3.147 3.167 3.214 3.244 3.262 3.293 + 3.310 3.332 3.395 3.424 3.432 3.447 3.481 3.502 + 3.509 3.528 3.578 3.585 3.620 3.668 3.722 3.743 + 3.779 3.791 3.813 3.830 3.852 3.871 3.903 3.958 + 3.975 3.994 3.999 4.026 4.042 4.056 4.074 4.123 + 4.134 4.194 4.233 4.239 4.253 4.286 4.323 4.352 + 4.407 4.439 4.481 4.641 4.708 4.765 4.801 4.810 + 4.826 4.841 4.863 4.975 5.002 5.023 5.112 5.144 + 5.238 5.284 5.293 5.306 5.351 5.377 5.398 5.464 + 5.479 5.546 5.670 5.712 5.800 5.832 5.856 5.909 + 5.959 6.118 6.152 6.731 11.731 13.060 13.410 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.514 -0.981 -0.822 -0.683 -0.569 -0.529 + -0.478 -0.438 -0.425 -0.393 -0.301 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.155 0.166 0.179 0.229 + 0.246 0.295 0.313 0.352 0.367 0.372 0.455 0.460 + 0.482 0.498 0.504 0.509 0.524 0.534 0.555 0.570 + 0.591 0.622 0.637 0.654 0.719 0.817 0.840 0.877 + 0.897 0.964 1.000 1.016 1.048 1.053 1.084 1.123 + 1.130 1.142 1.160 1.193 1.206 1.219 1.252 1.270 + 1.307 1.328 1.371 1.390 1.419 1.432 1.465 1.522 + 1.555 1.592 1.599 1.639 1.689 1.730 1.812 1.868 + 2.243 2.294 2.301 2.313 2.434 2.444 2.471 2.530 + 2.579 2.636 2.657 2.781 2.798 2.819 2.834 2.843 + 2.895 2.925 2.951 2.979 3.012 3.020 3.077 3.082 + 3.101 3.121 3.147 3.167 3.214 3.244 3.262 3.293 + 3.310 3.332 3.395 3.424 3.432 3.447 3.481 3.502 + 3.509 3.528 3.578 3.585 3.620 3.668 3.722 3.743 + 3.779 3.791 3.813 3.830 3.852 3.871 3.903 3.958 + 3.975 3.994 3.999 4.026 4.042 4.056 4.074 4.123 + 4.134 4.194 4.233 4.239 4.253 4.286 4.323 4.352 + 4.407 4.439 4.481 4.641 4.708 4.765 4.801 4.810 + 4.826 4.841 4.863 4.975 5.002 5.023 5.112 5.144 + 5.238 5.284 5.293 5.306 5.351 5.377 5.398 5.464 + 5.479 5.546 5.670 5.712 5.800 5.832 5.856 5.909 + 5.959 6.118 6.152 6.731 11.731 13.060 13.410 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.284664 0.000000 + 2 C -0.138933 0.000000 + 3 N -0.424369 0.000000 + 4 H 0.088401 0.000000 + 5 H 0.100508 0.000000 + 6 H 0.106936 0.000000 + 7 H 0.095061 0.000000 + 8 H 0.104886 0.000000 + 9 H 0.177080 0.000000 + 10 H 0.175093 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7229 Y 1.0636 Z 0.2158 + Tot 1.3040 + Quadrupole Moments (Debye-Ang) + XX -19.0175 XY -0.1921 YY -23.1171 + XZ 0.0366 YZ -0.4454 ZZ -19.2689 + Octopole Moments (Debye-Ang^2) + XXX -14.8230 XXY 1.5781 XYY -0.9320 + YYY 9.7162 XXZ 0.4815 XYZ 0.6628 + YYZ 0.3691 XZZ -5.5923 YZZ 1.5301 + ZZZ 0.2972 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.5077 XXXY -0.8560 XXYY -40.2813 + XYYY -9.2107 YYYY -64.9476 XXXZ 10.7654 + XXYZ -2.2384 XYYZ 3.5907 YYYZ -4.1006 + XXZZ -33.6247 XYZZ -1.1817 YYZZ -17.7318 + XZZZ 9.2083 YZZZ -2.3075 ZZZZ -43.0646 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010325 -0.0001440 -0.0023408 0.0000580 0.0002005 -0.0002630 + 2 0.0006892 -0.0024138 0.0025369 -0.0000272 -0.0000410 0.0000950 + 3 0.0001749 -0.0007007 -0.0004581 0.0000434 0.0000247 0.0001105 + 7 8 9 10 + 1 0.0009958 -0.0002720 0.0019980 0.0008001 + 2 0.0000808 0.0010544 -0.0015931 -0.0003813 + 3 -0.0000259 0.0003512 -0.0000963 0.0005764 + Max gradient component = 2.537E-03 + RMS gradient = 1.002E-03 + Gradient time: CPU 5.95 s wall 6.28 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3277720794 -0.1976193228 -0.2591086219 + 2 C 0.0099972806 0.3829753234 0.2255777656 + 3 N -1.0819048350 -0.5783349076 0.0624031346 + 4 H 2.1463436884 0.5083838531 -0.1173704787 + 5 H 1.2696892749 -0.4474878728 -1.3183048657 + 6 H 1.5524790587 -1.1131218983 0.2857508719 + 7 H -0.1837371755 1.3234820998 -0.2991866193 + 8 H 0.0966581091 0.6463714315 1.2813428696 + 9 H -1.6749685746 -0.6123536503 0.8757560196 + 10 H -1.6583320528 -0.3638975231 -0.7365023352 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150105816 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 20.000 20.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.941761 0.019774 0.045001 0.073224 0.080285 0.083110 + 0.084154 0.114984 0.139683 0.159972 0.160000 0.160553 + 0.166446 0.231672 0.332007 0.344567 0.347928 0.348595 + 0.349231 0.355009 0.362087 0.459085 0.482452 1.080653 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000059 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00017744 + Step Taken. Stepsize is 0.086594 + + Maximum Tolerance Cnvgd? + Gradient 0.001359 0.000300 NO + Displacement 0.044390 0.001200 NO + Energy change -0.000407 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.075571 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3268393043 -0.1964748670 -0.2596039026 + 2 C 0.0080185306 0.3808876348 0.2326418710 + 3 N -1.0788286941 -0.5859929739 0.0681848917 + 4 H 2.1432707765 0.5125520380 -0.1211727084 + 5 H 1.2630480710 -0.4434318130 -1.3192679816 + 6 H 1.5592029698 -1.1127517686 0.2808945107 + 7 H -0.1815509076 1.3183548184 -0.2999109954 + 8 H 0.1007731974 0.6383255396 1.2884782367 + 9 H -1.6910140882 -0.5891734605 0.8693568118 + 10 H -1.6457623066 -0.3738976150 -0.7392429935 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9239916304 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521493 + N ( 3) 2.458945 1.463947 + H ( 4) 1.090157 2.168369 3.409484 + H ( 5) 1.089929 2.159404 2.725754 1.767521 + H ( 6) 1.088896 2.153941 2.698505 1.773247 1.759607 + H ( 7) 2.138124 1.094712 2.137087 2.466994 2.495966 3.045954 + H ( 8) 2.143989 1.090719 2.092733 2.484901 3.053100 2.491689 + H ( 9) 3.245952 2.057459 1.008294 4.110558 3.679375 3.344299 + H ( 10) 3.016271 2.061371 1.009127 3.940124 2.966891 3.443601 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.750750 + H ( 9) 2.698950 2.211994 + H ( 10) 2.280492 2.861230 1.623572 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17701 function pairs ( 22171 Cartesian) + Smallest overlap matrix eigenvalue = 8.26E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0876460624 3.49E-02 + 2 -134.9336238244 1.34E-02 + 3 -135.0972983612 4.03E-03 + 4 -135.1185835359 2.96E-03 + 5 -135.1499493851 2.73E-04 + 6 -135.1502130211 6.62E-05 + 7 -135.1502310494 1.41E-05 + 8 -135.1502319140 1.97E-06 + 9 -135.1502319310 8.18E-07 + 10 -135.1502319339 2.16E-07 + 11 -135.1502319341 3.32E-08 + 12 -135.1502319339 4.93E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.86 s wall 25.10 s + SCF energy in the final basis set = -135.1502319339 + Total energy in the final basis set = -135.1502319339 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.556 -10.514 -0.982 -0.822 -0.683 -0.568 -0.529 + -0.478 -0.437 -0.425 -0.394 -0.302 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.155 0.166 0.179 0.228 + 0.246 0.295 0.313 0.352 0.367 0.372 0.453 0.460 + 0.483 0.497 0.504 0.509 0.524 0.533 0.556 0.569 + 0.591 0.622 0.638 0.655 0.720 0.817 0.841 0.877 + 0.897 0.964 0.995 1.014 1.043 1.051 1.085 1.124 + 1.130 1.143 1.162 1.195 1.206 1.220 1.252 1.268 + 1.307 1.327 1.370 1.389 1.419 1.432 1.466 1.523 + 1.557 1.592 1.598 1.640 1.686 1.729 1.812 1.868 + 2.241 2.293 2.301 2.312 2.435 2.446 2.466 2.530 + 2.581 2.635 2.657 2.782 2.797 2.821 2.835 2.844 + 2.896 2.923 2.951 2.982 3.011 3.021 3.071 3.083 + 3.102 3.121 3.151 3.162 3.210 3.242 3.265 3.295 + 3.313 3.331 3.397 3.424 3.428 3.442 3.478 3.500 + 3.506 3.527 3.575 3.586 3.622 3.670 3.718 3.743 + 3.777 3.795 3.812 3.831 3.850 3.872 3.901 3.959 + 3.972 3.992 3.997 4.028 4.039 4.054 4.074 4.120 + 4.134 4.191 4.234 4.240 4.246 4.287 4.322 4.358 + 4.410 4.434 4.485 4.639 4.709 4.771 4.796 4.810 + 4.827 4.843 4.868 4.970 5.000 5.021 5.112 5.143 + 5.239 5.284 5.293 5.305 5.352 5.375 5.393 5.462 + 5.481 5.552 5.662 5.709 5.800 5.831 5.856 5.906 + 5.947 6.112 6.151 6.737 11.736 13.045 13.398 + + Beta MOs + -- Occupied -- +-14.717 -10.556 -10.514 -0.982 -0.822 -0.683 -0.568 -0.529 + -0.478 -0.437 -0.425 -0.394 -0.302 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.155 0.166 0.179 0.228 + 0.246 0.295 0.313 0.352 0.367 0.372 0.453 0.460 + 0.483 0.497 0.504 0.509 0.524 0.533 0.556 0.569 + 0.591 0.622 0.638 0.655 0.720 0.817 0.841 0.877 + 0.897 0.964 0.995 1.014 1.043 1.051 1.085 1.124 + 1.130 1.143 1.162 1.195 1.206 1.220 1.252 1.268 + 1.307 1.327 1.370 1.389 1.419 1.432 1.466 1.523 + 1.557 1.592 1.598 1.640 1.686 1.729 1.812 1.868 + 2.241 2.293 2.301 2.312 2.435 2.446 2.466 2.530 + 2.581 2.635 2.657 2.782 2.797 2.821 2.835 2.844 + 2.896 2.923 2.951 2.982 3.011 3.021 3.071 3.083 + 3.102 3.121 3.151 3.162 3.210 3.242 3.265 3.295 + 3.313 3.331 3.397 3.424 3.428 3.442 3.478 3.500 + 3.506 3.527 3.575 3.586 3.622 3.670 3.718 3.743 + 3.777 3.795 3.812 3.831 3.850 3.872 3.901 3.959 + 3.972 3.992 3.997 4.028 4.039 4.054 4.074 4.120 + 4.134 4.191 4.234 4.240 4.246 4.287 4.322 4.358 + 4.410 4.434 4.485 4.639 4.709 4.771 4.796 4.810 + 4.827 4.843 4.868 4.970 5.000 5.021 5.112 5.143 + 5.239 5.284 5.293 5.305 5.352 5.375 5.393 5.462 + 5.481 5.552 5.662 5.709 5.800 5.831 5.856 5.906 + 5.947 6.112 6.151 6.737 11.736 13.045 13.398 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.286691 0.000000 + 2 C -0.139111 0.000000 + 3 N -0.419896 0.000000 + 4 H 0.088779 0.000000 + 5 H 0.100554 0.000000 + 6 H 0.107601 0.000000 + 7 H 0.094341 0.000000 + 8 H 0.105638 0.000000 + 9 H 0.175431 0.000000 + 10 H 0.173353 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7277 Y 1.0984 Z 0.1879 + Tot 1.3309 + Quadrupole Moments (Debye-Ang) + XX -18.9916 XY -0.2406 YY -23.1999 + XZ 0.0535 YZ -0.3674 ZZ -19.2747 + Octopole Moments (Debye-Ang^2) + XXX -14.9008 XXY 1.6890 XYY -0.8224 + YYY 9.9122 XXZ 0.5006 XYZ 0.5573 + YYZ 0.1995 XZZ -5.5649 YZZ 1.6234 + ZZZ 0.1216 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.0750 XXXY -1.1320 XXYY -40.3459 + XYYY -9.4445 YYYY -65.2113 XXXZ 10.6948 + XXYZ -2.1189 XYYZ 3.7645 YYYZ -4.0047 + XXZZ -33.6552 XYZZ -1.2706 YYZZ -17.8348 + XZZZ 9.4200 YZZZ -2.2261 ZZZZ -43.2500 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005416 -0.0028006 -0.0002283 0.0000142 0.0001381 -0.0000809 + 2 0.0006898 -0.0011976 0.0014446 -0.0000256 -0.0000470 -0.0000265 + 3 -0.0001408 0.0015257 -0.0011498 0.0000519 -0.0000089 0.0000646 + 7 8 9 10 + 1 0.0017069 0.0002812 0.0013799 0.0001309 + 2 -0.0002565 0.0003894 -0.0009907 0.0000201 + 3 -0.0013125 0.0002171 -0.0002548 0.0010075 + Max gradient component = 2.801E-03 + RMS gradient = 9.102E-04 + Gradient time: CPU 5.74 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3268393043 -0.1964748670 -0.2596039026 + 2 C 0.0080185306 0.3808876348 0.2326418710 + 3 N -1.0788286941 -0.5859929739 0.0681848917 + 4 H 2.1432707765 0.5125520380 -0.1211727084 + 5 H 1.2630480710 -0.4434318130 -1.3192679816 + 6 H 1.5592029698 -1.1127517686 0.2808945107 + 7 H -0.1815509076 1.3183548184 -0.2999109954 + 8 H 0.1007731974 0.6383255396 1.2884782367 + 9 H -1.6910140882 -0.5891734605 0.8693568118 + 10 H -1.6457623066 -0.3738976150 -0.7392429935 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150231934 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 20.000 20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012706 0.045010 0.072980 0.080782 0.083078 0.084142 + 0.114977 0.137927 0.159957 0.160000 0.160025 0.160818 + 0.164255 0.231253 0.327785 0.344801 0.347797 0.348550 + 0.349036 0.350638 0.365319 0.459063 0.466390 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00011506 + Step Taken. Stepsize is 0.078366 + + Maximum Tolerance Cnvgd? + Gradient 0.001552 0.000300 NO + Displacement 0.038444 0.001200 NO + Energy change -0.000126 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.064287 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3280299476 -0.1961465741 -0.2602417542 + 2 C 0.0085074994 0.3785883320 0.2373766453 + 3 N -1.0756924225 -0.5949344235 0.0724694876 + 4 H 2.1423757582 0.5158441715 -0.1253663966 + 5 H 1.2592203046 -0.4417645066 -1.3199461104 + 6 H 1.5660806747 -1.1120583460 0.2780963171 + 7 H -0.1867653381 1.3129844691 -0.2983102263 + 8 H 0.1027931779 0.6312026199 1.2933873963 + 9 H -1.7042593926 -0.5678084699 0.8627152226 + 10 H -1.6362933560 -0.3775097395 -0.7398228409 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8830190679 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522854 + N ( 3) 2.459189 1.466435 + H ( 4) 1.090083 2.168828 3.410122 + H ( 5) 1.089971 2.159286 2.722884 1.767484 + H ( 6) 1.088747 2.156321 2.699753 1.773405 1.759885 + H ( 7) 2.138581 1.094618 2.137247 2.467841 2.492741 3.047219 + H ( 8) 2.144639 1.089891 2.093533 2.487181 3.052555 2.492185 + H ( 9) 3.254834 2.054333 1.010109 4.116699 3.682677 3.366469 + H ( 10) 3.008339 2.057176 1.010626 3.931155 2.953755 3.439611 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.755612 + H ( 9) 2.681073 2.211005 + H ( 10) 2.270206 2.859347 1.615228 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17701 function pairs ( 22171 Cartesian) + Smallest overlap matrix eigenvalue = 8.20E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0832054998 3.48E-02 + 2 -134.9330421389 1.34E-02 + 3 -135.0972443827 4.04E-03 + 4 -135.1185582568 2.96E-03 + 5 -135.1500109916 2.77E-04 + 6 -135.1502832785 6.67E-05 + 7 -135.1503015809 1.41E-05 + 8 -135.1503024532 1.98E-06 + 9 -135.1503024701 8.27E-07 + 10 -135.1503024731 2.15E-07 + 11 -135.1503024734 3.31E-08 + 12 -135.1503024732 4.97E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.85 s wall 25.25 s + SCF energy in the final basis set = -135.1503024732 + Total energy in the final basis set = -135.1503024732 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.982 -0.822 -0.683 -0.567 -0.529 + -0.478 -0.436 -0.425 -0.395 -0.304 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.154 0.166 0.179 0.227 + 0.245 0.295 0.312 0.352 0.366 0.371 0.451 0.459 + 0.484 0.496 0.503 0.509 0.524 0.533 0.555 0.568 + 0.591 0.621 0.638 0.655 0.720 0.816 0.842 0.877 + 0.896 0.964 0.991 1.013 1.040 1.050 1.086 1.124 + 1.129 1.144 1.165 1.195 1.205 1.219 1.253 1.266 + 1.308 1.326 1.369 1.387 1.418 1.431 1.466 1.525 + 1.557 1.593 1.597 1.641 1.684 1.727 1.811 1.866 + 2.238 2.292 2.302 2.312 2.435 2.447 2.463 2.531 + 2.581 2.633 2.657 2.782 2.797 2.821 2.836 2.843 + 2.896 2.921 2.951 2.984 3.011 3.020 3.063 3.085 + 3.103 3.122 3.154 3.159 3.205 3.241 3.267 3.297 + 3.314 3.330 3.395 3.423 3.425 3.439 3.476 3.498 + 3.502 3.525 3.571 3.585 3.622 3.672 3.715 3.741 + 3.775 3.797 3.811 3.830 3.847 3.874 3.899 3.960 + 3.970 3.990 3.997 4.027 4.035 4.052 4.073 4.118 + 4.132 4.184 4.232 4.239 4.243 4.287 4.319 4.362 + 4.415 4.431 4.488 4.636 4.710 4.776 4.791 4.811 + 4.826 4.845 4.877 4.963 4.997 5.020 5.111 5.145 + 5.239 5.283 5.293 5.305 5.352 5.373 5.389 5.458 + 5.482 5.558 5.651 5.705 5.800 5.829 5.853 5.899 + 5.931 6.104 6.147 6.743 11.729 13.008 13.390 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.982 -0.822 -0.683 -0.567 -0.529 + -0.478 -0.436 -0.425 -0.395 -0.304 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.154 0.166 0.179 0.227 + 0.245 0.295 0.312 0.352 0.366 0.371 0.451 0.459 + 0.484 0.496 0.503 0.509 0.524 0.533 0.555 0.568 + 0.591 0.621 0.638 0.655 0.720 0.816 0.842 0.877 + 0.896 0.964 0.991 1.013 1.040 1.050 1.086 1.124 + 1.129 1.144 1.165 1.195 1.205 1.219 1.253 1.266 + 1.308 1.326 1.369 1.387 1.418 1.431 1.466 1.525 + 1.557 1.593 1.597 1.641 1.684 1.727 1.811 1.866 + 2.238 2.292 2.302 2.312 2.435 2.447 2.463 2.531 + 2.581 2.633 2.657 2.782 2.797 2.821 2.836 2.843 + 2.896 2.921 2.951 2.984 3.011 3.020 3.063 3.085 + 3.103 3.122 3.154 3.159 3.205 3.241 3.267 3.297 + 3.314 3.330 3.395 3.423 3.425 3.439 3.476 3.498 + 3.502 3.525 3.571 3.585 3.622 3.672 3.715 3.741 + 3.775 3.797 3.811 3.830 3.847 3.874 3.899 3.960 + 3.970 3.990 3.997 4.027 4.035 4.052 4.073 4.118 + 4.132 4.184 4.232 4.239 4.243 4.287 4.319 4.362 + 4.415 4.431 4.488 4.636 4.710 4.776 4.791 4.811 + 4.826 4.845 4.877 4.963 4.997 5.020 5.111 5.145 + 5.239 5.283 5.293 5.305 5.352 5.373 5.389 5.458 + 5.482 5.558 5.651 5.705 5.800 5.829 5.853 5.899 + 5.931 6.104 6.147 6.743 11.729 13.008 13.390 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.288223 0.000000 + 2 C -0.139710 0.000000 + 3 N -0.416043 0.000000 + 4 H 0.089298 0.000000 + 5 H 0.100724 0.000000 + 6 H 0.108533 0.000000 + 7 H 0.094160 0.000000 + 8 H 0.106182 0.000000 + 9 H 0.173720 0.000000 + 10 H 0.171358 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7223 Y 1.1449 Z 0.1664 + Tot 1.3639 + Quadrupole Moments (Debye-Ang) + XX -18.9609 XY -0.3269 YY -23.2794 + XZ 0.0634 YZ -0.3066 ZZ -19.2973 + Octopole Moments (Debye-Ang^2) + XXX -14.9779 XXY 1.8582 XYY -0.7200 + YYY 10.1707 XXZ 0.5183 XYZ 0.4731 + YYZ 0.0758 XZZ -5.5310 YZZ 1.7301 + ZZZ -0.0090 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.8776 XXXY -1.4591 XXYY -40.4757 + XYYY -9.7001 YYYY -65.5012 XXXZ 10.6375 + XXYZ -2.0305 XYYZ 3.9072 YYYZ -3.9220 + XXZZ -33.7476 XYZZ -1.3816 YYZZ -17.9339 + XZZZ 9.5833 YZZZ -2.1585 ZZZZ -43.3941 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001649 -0.0032213 0.0016601 -0.0000443 0.0000303 0.0000364 + 2 0.0001425 0.0004638 -0.0003452 0.0000219 0.0000020 -0.0000444 + 3 -0.0001737 0.0027442 -0.0015815 0.0000360 -0.0000293 -0.0000145 + 7 8 9 10 + 1 0.0014289 0.0003241 0.0003996 -0.0007787 + 2 -0.0006036 -0.0000937 -0.0002887 0.0007454 + 3 -0.0019122 -0.0000288 -0.0001927 0.0011525 + Max gradient component = 3.221E-03 + RMS gradient = 1.041E-03 + Gradient time: CPU 5.98 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3280299476 -0.1961465741 -0.2602417542 + 2 C 0.0085074994 0.3785883320 0.2373766453 + 3 N -1.0756924225 -0.5949344235 0.0724694876 + 4 H 2.1423757582 0.5158441715 -0.1253663966 + 5 H 1.2592203046 -0.4417645066 -1.3199461104 + 6 H 1.5660806747 -1.1120583460 0.2780963171 + 7 H -0.1867653381 1.3129844691 -0.2983102263 + 8 H 0.1027931779 0.6312026199 1.2933873963 + 9 H -1.7042593926 -0.5678084699 0.8627152226 + 10 H -1.6362933560 -0.3775097395 -0.7398228409 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150302473 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 20.000 20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012732 0.045012 0.070630 0.078816 0.083159 0.084173 + 0.100386 0.133748 0.159766 0.159986 0.160124 0.160952 + 0.164009 0.230828 0.325945 0.344521 0.345366 0.348057 + 0.348649 0.349418 0.362813 0.458802 0.460394 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002263 + Step Taken. Stepsize is 0.022547 + + Maximum Tolerance Cnvgd? + Gradient 0.000922 0.000300 NO + Displacement 0.011028 0.001200 NO + Energy change -0.000071 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.017360 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3291375529 -0.1961324214 -0.2605297205 + 2 C 0.0099600733 0.3779372481 0.2374225031 + 3 N -1.0747844037 -0.5982698444 0.0724982800 + 4 H 2.1434274789 0.5161187306 -0.1267485760 + 5 H 1.2595001103 -0.4423851221 -1.3199868200 + 6 H 1.5674142617 -1.1114557461 0.2785026517 + 7 H -0.1912585709 1.3117297188 -0.2964638642 + 8 H 0.1024436022 0.6296899408 1.2937369372 + 9 H -1.7062828502 -0.5627837520 0.8611031965 + 10 H -1.6355604013 -0.3760512193 -0.7391768474 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8566180381 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522413 + N ( 3) 2.459972 1.468622 + H ( 4) 1.090077 2.168732 3.411517 + H ( 5) 1.089926 2.158658 2.722535 1.767449 + H ( 6) 1.088645 2.155375 2.699446 1.773420 1.760010 + H ( 7) 2.141622 1.094300 2.136551 2.472359 2.495840 3.048827 + H ( 8) 2.145345 1.089832 2.094081 2.489235 3.052815 2.491672 + H ( 9) 3.256727 2.054124 1.010914 4.118270 3.683411 3.370097 + H ( 10) 3.008473 2.056692 1.011270 3.930876 2.953492 3.440282 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.755044 + H ( 9) 2.673773 2.209221 + H ( 10) 2.265084 2.857431 1.612689 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17695 function pairs ( 22165 Cartesian) + Smallest overlap matrix eigenvalue = 8.19E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0808461318 3.48E-02 + 2 -134.9328165640 1.34E-02 + 3 -135.0972198854 4.04E-03 + 4 -135.1185282940 2.96E-03 + 5 -135.1500202842 2.79E-04 + 6 -135.1502970502 6.71E-05 + 7 -135.1503155220 1.41E-05 + 8 -135.1503163980 2.00E-06 + 9 -135.1503164151 8.36E-07 + 10 -135.1503164182 2.14E-07 + 11 -135.1503164184 3.31E-08 + 12 -135.1503164182 5.00E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.90 s wall 26.24 s + SCF energy in the final basis set = -135.1503164182 + Total energy in the final basis set = -135.1503164182 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.982 -0.822 -0.683 -0.566 -0.529 + -0.478 -0.436 -0.425 -0.395 -0.305 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.154 0.166 0.179 0.227 + 0.244 0.295 0.312 0.352 0.366 0.371 0.450 0.459 + 0.485 0.495 0.503 0.509 0.524 0.533 0.555 0.568 + 0.591 0.621 0.638 0.654 0.720 0.815 0.842 0.877 + 0.896 0.964 0.990 1.013 1.039 1.049 1.086 1.124 + 1.128 1.144 1.165 1.195 1.205 1.218 1.254 1.266 + 1.308 1.326 1.368 1.387 1.418 1.431 1.465 1.525 + 1.557 1.593 1.597 1.641 1.684 1.726 1.810 1.864 + 2.236 2.291 2.301 2.312 2.435 2.447 2.462 2.531 + 2.580 2.634 2.657 2.782 2.797 2.820 2.835 2.842 + 2.896 2.920 2.951 2.985 3.011 3.019 3.061 3.086 + 3.103 3.123 3.154 3.159 3.205 3.241 3.267 3.297 + 3.314 3.329 3.394 3.422 3.425 3.438 3.476 3.496 + 3.502 3.524 3.570 3.585 3.621 3.673 3.713 3.739 + 3.774 3.796 3.812 3.829 3.846 3.874 3.899 3.960 + 3.971 3.989 3.998 4.027 4.034 4.051 4.073 4.117 + 4.131 4.183 4.231 4.237 4.244 4.287 4.318 4.363 + 4.415 4.430 4.488 4.635 4.710 4.777 4.790 4.811 + 4.826 4.847 4.878 4.961 4.995 5.019 5.111 5.146 + 5.239 5.283 5.293 5.305 5.352 5.372 5.388 5.457 + 5.482 5.559 5.647 5.703 5.801 5.828 5.852 5.896 + 5.925 6.101 6.144 6.744 11.721 12.985 13.391 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.982 -0.822 -0.683 -0.566 -0.529 + -0.478 -0.436 -0.425 -0.395 -0.305 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.154 0.166 0.179 0.227 + 0.244 0.295 0.312 0.352 0.366 0.371 0.450 0.459 + 0.485 0.495 0.503 0.509 0.524 0.533 0.555 0.568 + 0.591 0.621 0.638 0.654 0.720 0.815 0.842 0.877 + 0.896 0.964 0.990 1.013 1.039 1.049 1.086 1.124 + 1.128 1.144 1.165 1.195 1.205 1.218 1.254 1.266 + 1.308 1.326 1.368 1.387 1.418 1.431 1.465 1.525 + 1.557 1.593 1.597 1.641 1.684 1.726 1.810 1.864 + 2.236 2.291 2.301 2.312 2.435 2.447 2.462 2.531 + 2.580 2.634 2.657 2.782 2.797 2.820 2.835 2.842 + 2.896 2.920 2.951 2.985 3.011 3.019 3.061 3.086 + 3.103 3.123 3.154 3.159 3.205 3.241 3.267 3.297 + 3.314 3.329 3.394 3.422 3.425 3.438 3.476 3.496 + 3.502 3.524 3.570 3.585 3.621 3.673 3.713 3.739 + 3.774 3.796 3.812 3.829 3.846 3.874 3.899 3.960 + 3.971 3.989 3.998 4.027 4.034 4.051 4.073 4.117 + 4.131 4.183 4.231 4.237 4.244 4.287 4.318 4.363 + 4.415 4.430 4.488 4.635 4.710 4.777 4.790 4.811 + 4.826 4.847 4.878 4.961 4.995 5.019 5.111 5.146 + 5.239 5.283 5.293 5.305 5.352 5.372 5.388 5.457 + 5.482 5.559 5.647 5.703 5.801 5.828 5.852 5.896 + 5.925 6.101 6.144 6.744 11.721 12.985 13.391 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.288338 0.000000 + 2 C -0.140066 0.000000 + 3 N -0.415286 0.000000 + 4 H 0.089510 0.000000 + 5 H 0.100845 0.000000 + 6 H 0.108877 0.000000 + 7 H 0.094382 0.000000 + 8 H 0.106187 0.000000 + 9 H 0.173176 0.000000 + 10 H 0.170715 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7159 Y 1.1635 Z 0.1643 + Tot 1.3760 + Quadrupole Moments (Debye-Ang) + XX -18.9490 XY -0.3661 YY -23.3018 + XZ 0.0616 YZ -0.2972 ZZ -19.3094 + Octopole Moments (Debye-Ang^2) + XXX -14.9940 XXY 1.9294 XYY -0.6951 + YYY 10.2752 XXZ 0.5237 XYZ 0.4594 + YYZ 0.0664 XZZ -5.5205 YZZ 1.7638 + ZZZ -0.0153 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.9005 XXXY -1.5814 XXYY -40.5432 + XYYY -9.7993 YYYY -65.6088 XXXZ 10.6181 + XXYZ -2.0189 XYYZ 3.9288 YYYZ -3.9090 + XXZZ -33.7900 XYZZ -1.4262 YYZZ -17.9599 + XZZZ 9.5943 YZZZ -2.1487 ZZZZ -43.4089 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002474 -0.0020596 0.0019023 -0.0000300 -0.0000061 0.0000145 + 2 -0.0000839 0.0010762 -0.0012520 0.0000291 0.0000365 -0.0000050 + 3 -0.0000496 0.0025176 -0.0017482 0.0000143 -0.0000120 -0.0000160 + 7 8 9 10 + 1 0.0009574 0.0001309 -0.0000180 -0.0011387 + 2 -0.0007024 -0.0000805 -0.0000441 0.0010260 + 3 -0.0017167 -0.0000548 -0.0000247 0.0010900 + Max gradient component = 2.518E-03 + RMS gradient = 9.657E-04 + Gradient time: CPU 5.91 s wall 6.61 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3291375529 -0.1961324214 -0.2605297205 + 2 C 0.0099600733 0.3779372481 0.2374225031 + 3 N -1.0747844037 -0.5982698444 0.0724982800 + 4 H 2.1434274789 0.5161187306 -0.1267485760 + 5 H 1.2595001103 -0.4423851221 -1.3199868200 + 6 H 1.5674142617 -1.1114557461 0.2785026517 + 7 H -0.1912585709 1.3117297188 -0.2964638642 + 8 H 0.1024436022 0.6296899408 1.2937369372 + 9 H -1.7062828502 -0.5627837520 0.8611031965 + 10 H -1.6355604013 -0.3760512193 -0.7391768474 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150316418 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 20.000 20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013832 0.044493 0.058090 0.076225 0.083089 0.084142 + 0.093256 0.133626 0.159423 0.160099 0.160138 0.160481 + 0.164110 0.231232 0.328883 0.336289 0.345025 0.347940 + 0.348609 0.349272 0.354852 0.459077 0.464758 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000291 + Step Taken. Stepsize is 0.006615 + + Maximum Tolerance Cnvgd? + Gradient 0.000351 0.000300 NO + Displacement 0.003719 0.001200 NO + Energy change -0.000014 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006148 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3293518426 -0.1960888106 -0.2606428921 + 2 C 0.0106087731 0.3779292363 0.2367928686 + 3 N -1.0745820367 -0.5989559899 0.0718715614 + 4 H 2.1440091670 0.5157754973 -0.1269996790 + 5 H 1.2600789045 -0.4431182531 -1.3199181397 + 6 H 1.5670294951 -1.1111347213 0.2791208779 + 7 H -0.1927716560 1.3119787346 -0.2955312079 + 8 H 0.1018004639 0.6297805089 1.2932984814 + 9 H -1.7053226651 -0.5629143918 0.8611587058 + 10 H -1.6362054352 -0.3748542776 -0.7387928359 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8527204265 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521848 + N ( 3) 2.460034 1.469402 + H ( 4) 1.090082 2.168581 3.411965 + H ( 5) 1.089902 2.158389 2.722500 1.767446 + H ( 6) 1.088643 2.154425 2.698776 1.773324 1.759940 + H ( 7) 2.142976 1.094158 2.136410 2.474447 2.498101 3.049361 + H ( 8) 2.145618 1.089931 2.094171 2.490153 3.053133 2.491232 + H ( 9) 3.256110 2.054128 1.010993 4.117934 3.683077 3.368620 + H ( 10) 3.009172 2.056805 1.011345 3.931607 2.954798 3.440781 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.754009 + H ( 9) 2.672259 2.207931 + H ( 10) 2.263932 2.856458 1.612448 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17695 function pairs ( 22165 Cartesian) + Smallest overlap matrix eigenvalue = 8.19E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0805258476 3.48E-02 + 2 -134.9328039881 1.34E-02 + 3 -135.0972246374 4.04E-03 + 4 -135.1185247156 2.96E-03 + 5 -135.1500209729 2.80E-04 + 6 -135.1502986271 6.72E-05 + 7 -135.1503171500 1.42E-05 + 8 -135.1503180270 2.00E-06 + 9 -135.1503180442 8.38E-07 + 10 -135.1503180472 2.14E-07 + 11 -135.1503180475 3.31E-08 + 12 -135.1503180473 5.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.94 s wall 25.28 s + SCF energy in the final basis set = -135.1503180473 + Total energy in the final basis set = -135.1503180473 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.982 -0.822 -0.683 -0.566 -0.529 + -0.478 -0.436 -0.425 -0.395 -0.305 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.154 0.166 0.179 0.227 + 0.244 0.295 0.312 0.352 0.366 0.371 0.450 0.459 + 0.485 0.495 0.503 0.509 0.524 0.533 0.555 0.568 + 0.592 0.621 0.638 0.654 0.720 0.814 0.842 0.878 + 0.896 0.964 0.990 1.014 1.039 1.049 1.086 1.124 + 1.128 1.144 1.166 1.195 1.205 1.218 1.254 1.266 + 1.308 1.326 1.368 1.386 1.418 1.431 1.465 1.525 + 1.557 1.593 1.597 1.641 1.684 1.726 1.810 1.864 + 2.236 2.291 2.301 2.312 2.435 2.447 2.462 2.532 + 2.580 2.634 2.657 2.782 2.798 2.820 2.835 2.842 + 2.896 2.920 2.951 2.985 3.012 3.019 3.061 3.086 + 3.103 3.123 3.154 3.159 3.205 3.241 3.267 3.298 + 3.314 3.329 3.394 3.422 3.425 3.438 3.476 3.496 + 3.502 3.524 3.570 3.584 3.621 3.673 3.713 3.738 + 3.775 3.796 3.812 3.829 3.846 3.875 3.899 3.960 + 3.971 3.989 3.999 4.026 4.033 4.051 4.073 4.117 + 4.131 4.182 4.231 4.237 4.244 4.287 4.318 4.363 + 4.416 4.431 4.488 4.635 4.710 4.777 4.790 4.811 + 4.826 4.847 4.878 4.961 4.995 5.019 5.112 5.146 + 5.238 5.283 5.293 5.305 5.353 5.372 5.388 5.456 + 5.483 5.559 5.646 5.703 5.801 5.829 5.851 5.895 + 5.923 6.101 6.143 6.744 11.719 12.979 13.393 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.982 -0.822 -0.683 -0.566 -0.529 + -0.478 -0.436 -0.425 -0.395 -0.305 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.154 0.166 0.179 0.227 + 0.244 0.295 0.312 0.352 0.366 0.371 0.450 0.459 + 0.485 0.495 0.503 0.509 0.524 0.533 0.555 0.568 + 0.592 0.621 0.638 0.654 0.720 0.814 0.842 0.878 + 0.896 0.964 0.990 1.014 1.039 1.049 1.086 1.124 + 1.128 1.144 1.166 1.195 1.205 1.218 1.254 1.266 + 1.308 1.326 1.368 1.386 1.418 1.431 1.465 1.525 + 1.557 1.593 1.597 1.641 1.684 1.726 1.810 1.864 + 2.236 2.291 2.301 2.312 2.435 2.447 2.462 2.532 + 2.580 2.634 2.657 2.782 2.798 2.820 2.835 2.842 + 2.896 2.920 2.951 2.985 3.012 3.019 3.061 3.086 + 3.103 3.123 3.154 3.159 3.205 3.241 3.267 3.298 + 3.314 3.329 3.394 3.422 3.425 3.438 3.476 3.496 + 3.502 3.524 3.570 3.584 3.621 3.673 3.713 3.738 + 3.775 3.796 3.812 3.829 3.846 3.875 3.899 3.960 + 3.971 3.989 3.999 4.026 4.033 4.051 4.073 4.117 + 4.131 4.182 4.231 4.237 4.244 4.287 4.318 4.363 + 4.416 4.431 4.488 4.635 4.710 4.777 4.790 4.811 + 4.826 4.847 4.878 4.961 4.995 5.019 5.112 5.146 + 5.238 5.283 5.293 5.305 5.353 5.372 5.388 5.456 + 5.483 5.559 5.646 5.703 5.801 5.829 5.851 5.895 + 5.923 6.101 6.143 6.744 11.719 12.979 13.393 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.288192 0.000000 + 2 C -0.140178 0.000000 + 3 N -0.415316 0.000000 + 4 H 0.089541 0.000000 + 5 H 0.100892 0.000000 + 6 H 0.108920 0.000000 + 7 H 0.094503 0.000000 + 8 H 0.106094 0.000000 + 9 H 0.173099 0.000000 + 10 H 0.170636 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7134 Y 1.1674 Z 0.1662 + Tot 1.3782 + Quadrupole Moments (Debye-Ang) + XX -18.9475 XY -0.3756 YY -23.3035 + XZ 0.0585 YZ -0.2998 ZZ -19.3123 + Octopole Moments (Debye-Ang^2) + XXX -14.9881 XXY 1.9445 XYY -0.6953 + YYY 10.2974 XXZ 0.5248 XYZ 0.4634 + YYZ 0.0782 XZZ -5.5196 YZZ 1.7667 + ZZZ 0.0008 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.9043 XXXY -1.6075 XXYY -40.5567 + XYYY -9.8191 YYYY -65.6334 XXXZ 10.6130 + XXYZ -2.0236 XYYZ 3.9204 YYYZ -3.9138 + XXZZ -33.7928 XYZZ -1.4364 YYZZ -17.9612 + XZZZ 9.5766 YZZZ -2.1531 ZZZZ -43.3970 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000858 -0.0013971 0.0017238 -0.0000129 0.0000069 -0.0000067 + 2 -0.0000699 0.0011411 -0.0015136 0.0000157 0.0000294 0.0000062 + 3 0.0000060 0.0022080 -0.0017622 0.0000114 0.0000001 -0.0000018 + 7 8 9 10 + 1 0.0007837 0.0000040 -0.0000308 -0.0011566 + 2 -0.0006921 -0.0000010 0.0000112 0.0010732 + 3 -0.0015228 -0.0000251 0.0000096 0.0010768 + Max gradient component = 2.208E-03 + RMS gradient = 8.864E-04 + Gradient time: CPU 5.97 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3293518426 -0.1960888106 -0.2606428921 + 2 C 0.0106087731 0.3779292363 0.2367928686 + 3 N -1.0745820367 -0.5989559899 0.0718715614 + 4 H 2.1440091670 0.5157754973 -0.1269996790 + 5 H 1.2600789045 -0.4431182531 -1.3199181397 + 6 H 1.5670294951 -1.1111347213 0.2791208779 + 7 H -0.1927716560 1.3119787346 -0.2955312079 + 8 H 0.1018004639 0.6297805089 1.2932984814 + 9 H -1.7053226651 -0.5629143918 0.8611587058 + 10 H -1.6362054352 -0.3748542776 -0.7387928359 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150318047 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 20.000 20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013689 0.040442 0.057363 0.076201 0.082885 0.084060 + 0.096936 0.133883 0.158469 0.159984 0.160101 0.160319 + 0.164099 0.231160 0.325126 0.331328 0.345011 0.347796 + 0.348555 0.348998 0.352086 0.459055 0.463662 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002112 + + Maximum Tolerance Cnvgd? + Gradient 0.000058 0.000300 YES + Displacement 0.001378 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002044 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3293023434 -0.1960328325 -0.2606561472 + 2 C 0.0106802827 0.3779989003 0.2366170828 + 3 N -1.0746056860 -0.5989155671 0.0716345092 + 4 H 2.1441214565 0.5156740404 -0.1271170055 + 5 H 1.2601427625 -0.4434701083 -1.3198410903 + 6 H 1.5668652326 -1.1109669590 0.2793840662 + 7 H -0.1928013217 1.3122600046 -0.2952841043 + 8 H 0.1017082258 0.6298793503 1.2931696409 + 9 H -1.7049483481 -0.5634609980 0.8612151843 + 10 H -1.6364680944 -0.3745682978 -0.7387643955 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8531463955 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521696 + N ( 3) 2.459981 1.469499 + H ( 4) 1.090087 2.168601 3.412040 + H ( 5) 1.089900 2.158363 2.722392 1.767475 + H ( 6) 1.088662 2.154196 2.698652 1.773254 1.759873 + H ( 7) 2.143116 1.094151 2.136539 2.474679 2.498670 3.049377 + H ( 8) 2.145575 1.089969 2.094230 2.490323 3.053175 2.490982 + H ( 9) 3.255807 2.054228 1.010953 4.117848 3.682821 3.367945 + H ( 10) 3.009362 2.056897 1.011320 3.931857 2.955123 3.440967 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.753729 + H ( 9) 2.672528 2.207862 + H ( 10) 2.264120 2.856384 1.612546 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17695 function pairs ( 22165 Cartesian) + Smallest overlap matrix eigenvalue = 8.19E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0805710594 3.48E-02 + 2 -134.9328116449 1.34E-02 + 3 -135.0972260097 4.04E-03 + 4 -135.1185258547 2.96E-03 + 5 -135.1500211296 2.80E-04 + 6 -135.1502987225 6.72E-05 + 7 -135.1503172496 1.42E-05 + 8 -135.1503181266 2.00E-06 + 9 -135.1503181438 8.38E-07 + 10 -135.1503181468 2.14E-07 + 11 -135.1503181471 3.31E-08 + 12 -135.1503181469 5.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.77 s wall 25.47 s + SCF energy in the final basis set = -135.1503181469 + Total energy in the final basis set = -135.1503181469 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.982 -0.822 -0.683 -0.566 -0.529 + -0.478 -0.436 -0.425 -0.395 -0.305 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.154 0.166 0.179 0.227 + 0.244 0.295 0.312 0.352 0.366 0.371 0.450 0.459 + 0.485 0.495 0.503 0.509 0.524 0.533 0.555 0.568 + 0.592 0.621 0.638 0.654 0.720 0.814 0.842 0.878 + 0.896 0.964 0.990 1.014 1.039 1.049 1.086 1.124 + 1.128 1.144 1.166 1.195 1.205 1.218 1.254 1.266 + 1.308 1.326 1.368 1.386 1.418 1.431 1.465 1.525 + 1.557 1.593 1.597 1.641 1.684 1.725 1.810 1.864 + 2.236 2.291 2.301 2.312 2.435 2.447 2.462 2.532 + 2.579 2.634 2.657 2.782 2.798 2.820 2.835 2.841 + 2.896 2.920 2.951 2.985 3.012 3.018 3.061 3.086 + 3.103 3.123 3.154 3.159 3.205 3.241 3.267 3.298 + 3.314 3.329 3.394 3.422 3.425 3.438 3.476 3.496 + 3.502 3.524 3.570 3.584 3.621 3.673 3.713 3.738 + 3.775 3.795 3.812 3.829 3.846 3.875 3.899 3.960 + 3.971 3.989 3.999 4.026 4.034 4.051 4.073 4.118 + 4.131 4.182 4.231 4.237 4.244 4.287 4.318 4.363 + 4.416 4.431 4.488 4.635 4.710 4.777 4.790 4.811 + 4.826 4.847 4.878 4.961 4.995 5.019 5.112 5.146 + 5.239 5.283 5.293 5.305 5.353 5.372 5.388 5.456 + 5.483 5.559 5.647 5.703 5.801 5.829 5.851 5.895 + 5.923 6.101 6.143 6.744 11.719 12.979 13.393 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.982 -0.822 -0.683 -0.566 -0.529 + -0.478 -0.436 -0.425 -0.395 -0.305 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.154 0.166 0.179 0.227 + 0.244 0.295 0.312 0.352 0.366 0.371 0.450 0.459 + 0.485 0.495 0.503 0.509 0.524 0.533 0.555 0.568 + 0.592 0.621 0.638 0.654 0.720 0.814 0.842 0.878 + 0.896 0.964 0.990 1.014 1.039 1.049 1.086 1.124 + 1.128 1.144 1.166 1.195 1.205 1.218 1.254 1.266 + 1.308 1.326 1.368 1.386 1.418 1.431 1.465 1.525 + 1.557 1.593 1.597 1.641 1.684 1.725 1.810 1.864 + 2.236 2.291 2.301 2.312 2.435 2.447 2.462 2.532 + 2.579 2.634 2.657 2.782 2.798 2.820 2.835 2.841 + 2.896 2.920 2.951 2.985 3.012 3.018 3.061 3.086 + 3.103 3.123 3.154 3.159 3.205 3.241 3.267 3.298 + 3.314 3.329 3.394 3.422 3.425 3.438 3.476 3.496 + 3.502 3.524 3.570 3.584 3.621 3.673 3.713 3.738 + 3.775 3.795 3.812 3.829 3.846 3.875 3.899 3.960 + 3.971 3.989 3.999 4.026 4.034 4.051 4.073 4.118 + 4.131 4.182 4.231 4.237 4.244 4.287 4.318 4.363 + 4.416 4.431 4.488 4.635 4.710 4.777 4.790 4.811 + 4.826 4.847 4.878 4.961 4.995 5.019 5.112 5.146 + 5.239 5.283 5.293 5.305 5.353 5.372 5.388 5.456 + 5.483 5.559 5.647 5.703 5.801 5.829 5.851 5.895 + 5.923 6.101 6.143 6.744 11.719 12.979 13.393 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.288140 0.000000 + 2 C -0.140186 0.000000 + 3 N -0.415392 0.000000 + 4 H 0.089539 0.000000 + 5 H 0.100896 0.000000 + 6 H 0.108901 0.000000 + 7 H 0.094522 0.000000 + 8 H 0.106074 0.000000 + 9 H 0.173121 0.000000 + 10 H 0.170664 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7132 Y 1.1671 Z 0.1670 + Tot 1.3779 + Quadrupole Moments (Debye-Ang) + XX -18.9475 XY -0.3750 YY -23.3021 + XZ 0.0577 YZ -0.3015 ZZ -19.3125 + Octopole Moments (Debye-Ang^2) + XXX -14.9847 XXY 1.9426 XYY -0.6974 + YYY 10.2957 XXZ 0.5249 XYZ 0.4662 + YYZ 0.0828 XZZ -5.5197 YZZ 1.7644 + ZZZ 0.0065 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.8986 XXXY -1.6063 XXYY -40.5553 + XYYY -9.8183 YYYY -65.6339 XXXZ 10.6108 + XXYZ -2.0269 XYYZ 3.9149 YYYZ -3.9173 + XXZZ -33.7906 XYZZ -1.4366 YYZZ -17.9596 + XZZZ 9.5703 YZZZ -2.1556 ZZZZ -43.3930 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000161 -0.0012850 0.0016392 -0.0000012 0.0000138 -0.0000082 + 2 -0.0000215 0.0011101 -0.0015394 0.0000058 0.0000181 0.0000034 + 3 0.0000149 0.0021253 -0.0017471 0.0000134 0.0000033 0.0000041 + 7 8 9 10 + 1 0.0007801 -0.0000083 -0.0000092 -0.0011373 + 2 -0.0006689 0.0000251 0.0000028 0.0010644 + 3 -0.0014792 -0.0000141 -0.0000000 0.0010794 + Max gradient component = 2.125E-03 + RMS gradient = 8.631E-04 + Gradient time: CPU 5.83 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3293023434 -0.1960328325 -0.2606561472 + 2 C 0.0106802827 0.3779989003 0.2366170828 + 3 N -1.0746056860 -0.5989155671 0.0716345092 + 4 H 2.1441214565 0.5156740404 -0.1271170055 + 5 H 1.2601427625 -0.4434701083 -1.3198410903 + 6 H 1.5668652326 -1.1109669590 0.2793840662 + 7 H -0.1928013217 1.3122600046 -0.2952841043 + 8 H 0.1017082258 0.6298793503 1.2931696409 + 9 H -1.7049483481 -0.5634609980 0.8612151843 + 10 H -1.6364680944 -0.3745682978 -0.7387643955 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150318147 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 20.000 20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012722 0.025977 0.065716 0.076964 0.081885 0.083869 + 0.095101 0.133733 0.158130 0.159775 0.160258 0.160935 + 0.164249 0.229241 0.322794 0.343380 0.346526 0.348201 + 0.348630 0.348842 0.357605 0.459016 0.463457 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001641 + + Maximum Tolerance Cnvgd? + Gradient 0.000025 0.000300 YES + Displacement 0.001017 0.001200 YES + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521696 + N ( 3) 2.459981 1.469499 + H ( 4) 1.090087 2.168601 3.412040 + H ( 5) 1.089900 2.158363 2.722392 1.767475 + H ( 6) 1.088662 2.154196 2.698652 1.773254 1.759873 + H ( 7) 2.143116 1.094151 2.136539 2.474679 2.498670 3.049377 + H ( 8) 2.145575 1.089969 2.094230 2.490323 3.053175 2.490982 + H ( 9) 3.255807 2.054228 1.010953 4.117848 3.682821 3.367945 + H ( 10) 3.009362 2.056897 1.011320 3.931857 2.955123 3.440967 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.753729 + H ( 9) 2.672528 2.207862 + H ( 10) 2.264120 2.856384 1.612546 + + Final energy is -135.150318146852 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3293023434 -0.1960328325 -0.2606561472 + 2 C 0.0106802827 0.3779989003 0.2366170828 + 3 N -1.0746056860 -0.5989155671 0.0716345092 + 4 H 2.1441214565 0.5156740404 -0.1271170055 + 5 H 1.2601427625 -0.4434701083 -1.3198410903 + 6 H 1.5668652326 -1.1109669590 0.2793840662 + 7 H -0.1928013217 1.3122600046 -0.2952841043 + 8 H 0.1017082258 0.6298793503 1.2931696409 + 9 H -1.7049483481 -0.5634609980 0.8612151843 + 10 H -1.6364680944 -0.3745682978 -0.7387643955 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089969 +H 1 1.094151 2 106.824346 +N 1 1.469499 2 108.913175 3 121.233604 0 +H 4 1.010953 1 110.456060 2 -21.195721 0 +H 4 1.011320 1 110.658971 2 -137.973118 0 +C 1 1.521696 2 109.364416 3 -117.742578 0 +H 7 1.088662 1 110.122054 2 -61.776154 0 +H 7 1.089900 1 110.379388 2 179.357495 0 +H 7 1.090087 1 111.186475 2 59.089448 0 +$end + +PES scan, value: 20.0000 energy: -135.1503181469 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521696 + N ( 3) 2.459981 1.469499 + H ( 4) 1.090087 2.168601 3.412040 + H ( 5) 1.089900 2.158363 2.722392 1.767475 + H ( 6) 1.088662 2.154196 2.698652 1.773254 1.759873 + H ( 7) 2.143116 1.094151 2.136539 2.474679 2.498670 3.049377 + H ( 8) 2.145575 1.089969 2.094230 2.490323 3.053175 2.490982 + H ( 9) 3.255807 2.054228 1.010953 4.117848 3.682821 3.367945 + H ( 10) 3.009362 2.056897 1.011320 3.931857 2.955123 3.440967 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.753729 + H ( 9) 2.672528 2.207862 + H ( 10) 2.264120 2.856384 1.612546 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0805710587 3.48E-02 + 2 -134.9328116441 1.34E-02 + 3 -135.0972260090 4.04E-03 + 4 -135.1185258539 2.96E-03 + 5 -135.1500211288 2.80E-04 + 6 -135.1502987217 6.72E-05 + 7 -135.1503172488 1.42E-05 + 8 -135.1503181259 2.00E-06 + 9 -135.1503181430 8.38E-07 + 10 -135.1503181461 2.14E-07 + 11 -135.1503181463 3.31E-08 + 12 -135.1503181461 5.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.81 s wall 24.50 s + SCF energy in the final basis set = -135.1503181461 + Total energy in the final basis set = -135.1503181461 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.982 -0.822 -0.683 -0.566 -0.529 + -0.478 -0.436 -0.425 -0.395 -0.305 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.154 0.166 0.179 0.227 + 0.244 0.295 0.312 0.352 0.366 0.371 0.450 0.459 + 0.485 0.495 0.503 0.509 0.524 0.533 0.555 0.568 + 0.592 0.621 0.638 0.654 0.720 0.814 0.842 0.878 + 0.896 0.964 0.990 1.014 1.039 1.049 1.086 1.124 + 1.128 1.144 1.166 1.195 1.205 1.218 1.254 1.266 + 1.308 1.326 1.368 1.386 1.418 1.431 1.465 1.525 + 1.557 1.593 1.597 1.641 1.684 1.725 1.810 1.864 + 2.236 2.291 2.301 2.312 2.435 2.447 2.462 2.532 + 2.579 2.634 2.657 2.782 2.798 2.820 2.835 2.841 + 2.896 2.920 2.951 2.985 3.012 3.018 3.061 3.086 + 3.103 3.123 3.154 3.159 3.205 3.241 3.267 3.298 + 3.314 3.329 3.394 3.422 3.425 3.438 3.476 3.496 + 3.502 3.524 3.570 3.584 3.621 3.673 3.713 3.738 + 3.775 3.795 3.812 3.829 3.846 3.875 3.899 3.960 + 3.971 3.989 3.999 4.026 4.034 4.051 4.073 4.118 + 4.131 4.182 4.231 4.237 4.244 4.287 4.318 4.363 + 4.416 4.431 4.488 4.635 4.710 4.777 4.790 4.811 + 4.826 4.847 4.878 4.961 4.995 5.019 5.112 5.146 + 5.239 5.283 5.293 5.305 5.353 5.372 5.388 5.456 + 5.483 5.559 5.647 5.703 5.801 5.829 5.851 5.895 + 5.923 6.101 6.143 6.744 11.719 12.979 13.393 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.982 -0.822 -0.683 -0.566 -0.529 + -0.478 -0.436 -0.425 -0.395 -0.305 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.154 0.166 0.179 0.227 + 0.244 0.295 0.312 0.352 0.366 0.371 0.450 0.459 + 0.485 0.495 0.503 0.509 0.524 0.533 0.555 0.568 + 0.592 0.621 0.638 0.654 0.720 0.814 0.842 0.878 + 0.896 0.964 0.990 1.014 1.039 1.049 1.086 1.124 + 1.128 1.144 1.166 1.195 1.205 1.218 1.254 1.266 + 1.308 1.326 1.368 1.386 1.418 1.431 1.465 1.525 + 1.557 1.593 1.597 1.641 1.684 1.725 1.810 1.864 + 2.236 2.291 2.301 2.312 2.435 2.447 2.462 2.532 + 2.579 2.634 2.657 2.782 2.798 2.820 2.835 2.841 + 2.896 2.920 2.951 2.985 3.012 3.018 3.061 3.086 + 3.103 3.123 3.154 3.159 3.205 3.241 3.267 3.298 + 3.314 3.329 3.394 3.422 3.425 3.438 3.476 3.496 + 3.502 3.524 3.570 3.584 3.621 3.673 3.713 3.738 + 3.775 3.795 3.812 3.829 3.846 3.875 3.899 3.960 + 3.971 3.989 3.999 4.026 4.034 4.051 4.073 4.118 + 4.131 4.182 4.231 4.237 4.244 4.287 4.318 4.363 + 4.416 4.431 4.488 4.635 4.710 4.777 4.790 4.811 + 4.826 4.847 4.878 4.961 4.995 5.019 5.112 5.146 + 5.239 5.283 5.293 5.305 5.353 5.372 5.388 5.456 + 5.483 5.559 5.647 5.703 5.801 5.829 5.851 5.895 + 5.923 6.101 6.143 6.744 11.719 12.979 13.393 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.288140 0.000000 + 2 C -0.140186 0.000000 + 3 N -0.415392 0.000000 + 4 H 0.089539 0.000000 + 5 H 0.100896 0.000000 + 6 H 0.108901 0.000000 + 7 H 0.094522 0.000000 + 8 H 0.106074 0.000000 + 9 H 0.173121 0.000000 + 10 H 0.170664 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7132 Y 1.1671 Z 0.1670 + Tot 1.3779 + Quadrupole Moments (Debye-Ang) + XX -18.9475 XY -0.3750 YY -23.3021 + XZ 0.0577 YZ -0.3015 ZZ -19.3125 + Octopole Moments (Debye-Ang^2) + XXX -14.9847 XXY 1.9426 XYY -0.6974 + YYY 10.2957 XXZ 0.5249 XYZ 0.4662 + YYZ 0.0828 XZZ -5.5197 YZZ 1.7644 + ZZZ 0.0065 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.8986 XXXY -1.6063 XXYY -40.5553 + XYYY -9.8183 YYYY -65.6339 XXXZ 10.6108 + XXYZ -2.0269 XYYZ 3.9149 YYYZ -3.9173 + XXZZ -33.7906 XYZZ -1.4366 YYZZ -17.9596 + XZZZ 9.5703 YZZZ -2.1556 ZZZZ -43.3930 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000161 -0.0012850 0.0016392 -0.0000012 0.0000138 -0.0000082 + 2 -0.0000215 0.0011101 -0.0015394 0.0000058 0.0000181 0.0000034 + 3 0.0000149 0.0021253 -0.0017471 0.0000134 0.0000033 0.0000041 + 7 8 9 10 + 1 0.0007801 -0.0000083 -0.0000092 -0.0011373 + 2 -0.0006689 0.0000251 0.0000028 0.0010644 + 3 -0.0014792 -0.0000141 -0.0000000 0.0010794 + Max gradient component = 2.125E-03 + RMS gradient = 8.631E-04 + Gradient time: CPU 6.02 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3293023434 -0.1960328325 -0.2606561472 + 2 C 0.0106802827 0.3779989003 0.2366170828 + 3 N -1.0746056860 -0.5989155671 0.0716345092 + 4 H 2.1441214565 0.5156740404 -0.1271170055 + 5 H 1.2601427625 -0.4434701083 -1.3198410903 + 6 H 1.5668652326 -1.1109669590 0.2793840662 + 7 H -0.1928013217 1.3122600046 -0.2952841043 + 8 H 0.1017082258 0.6298793503 1.2931696409 + 9 H -1.7049483481 -0.5634609980 0.8612151843 + 10 H -1.6364680944 -0.3745682978 -0.7387643955 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150318146 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 20.000 30.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056695 0.072857 0.080579 0.082970 + 0.084065 0.100909 0.133548 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218838 0.302038 0.343373 0.348026 + 0.348162 0.348243 0.349678 0.358003 0.457523 0.458133 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01509308 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01492594 + Step Taken. Stepsize is 0.171952 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171951 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.180406 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3403061755 -0.2011012219 -0.2670459942 + 2 C 0.0214225095 0.3771878931 0.2245164908 + 3 N -1.0891399253 -0.5747636237 0.0837802876 + 4 H 2.1574889690 0.5065634625 -0.1266508551 + 5 H 1.2761039850 -0.4450118867 -1.3273617207 + 6 H 1.5707706210 -1.1187379782 0.2714949509 + 7 H -0.2318992044 1.3283369701 -0.2533076291 + 8 H 0.0992319330 0.6301322580 1.2818764388 + 9 H -1.7185577891 -0.5389017417 0.8740692315 + 10 H -1.6217304211 -0.4153065987 -0.7610134599 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6848175093 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521679 + N ( 3) 2.482924 1.469479 + H ( 4) 1.090086 2.168602 3.428432 + H ( 5) 1.089901 2.158371 2.757270 1.767496 + H ( 6) 1.088668 2.154178 2.721446 1.773235 1.759852 + H ( 7) 2.193445 1.094154 2.114304 2.529927 2.563675 3.084350 + H ( 8) 2.151831 1.089975 2.073508 2.497126 3.057628 2.498969 + H ( 9) 3.282210 2.070911 1.010945 4.137412 3.717945 3.393963 + H ( 10) 3.010573 2.073468 1.011314 3.941416 2.952808 3.428258 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.718699 + H ( 9) 2.639643 2.199388 + H ( 10) 2.286851 2.868458 1.642604 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000006 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2576 shell pairs + There are 17694 function pairs ( 22164 Cartesian) + Smallest overlap matrix eigenvalue = 8.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0748424908 3.47E-02 + 2 -134.9330739764 1.34E-02 + 3 -135.0971425963 4.02E-03 + 4 -135.1182624092 2.95E-03 + 5 -135.1495361869 2.76E-04 + 6 -135.1498058121 6.61E-05 + 7 -135.1498238041 1.39E-05 + 8 -135.1498246473 2.11E-06 + 9 -135.1498246656 8.92E-07 + 10 -135.1498246691 2.05E-07 + 11 -135.1498246693 3.20E-08 + 12 -135.1498246691 4.69E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.70 s wall 24.45 s + SCF energy in the final basis set = -135.1498246691 + Total energy in the final basis set = -135.1498246691 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.556 -10.516 -0.978 -0.822 -0.685 -0.566 -0.527 + -0.479 -0.440 -0.426 -0.393 -0.300 + -- Virtual -- + 0.066 0.104 0.109 0.126 0.154 0.166 0.178 0.229 + 0.246 0.295 0.309 0.351 0.368 0.372 0.452 0.458 + 0.484 0.500 0.502 0.509 0.528 0.537 0.552 0.572 + 0.590 0.621 0.638 0.653 0.724 0.806 0.840 0.875 + 0.897 0.960 0.989 1.018 1.035 1.049 1.082 1.125 + 1.126 1.146 1.166 1.196 1.207 1.216 1.258 1.272 + 1.310 1.330 1.372 1.394 1.419 1.436 1.458 1.517 + 1.555 1.594 1.595 1.644 1.690 1.726 1.812 1.857 + 2.241 2.288 2.303 2.314 2.431 2.435 2.480 2.530 + 2.570 2.636 2.658 2.773 2.801 2.815 2.830 2.840 + 2.890 2.927 2.953 2.972 3.006 3.026 3.068 3.082 + 3.097 3.120 3.146 3.170 3.221 3.242 3.270 3.291 + 3.303 3.327 3.403 3.419 3.423 3.447 3.481 3.506 + 3.508 3.526 3.561 3.579 3.603 3.670 3.723 3.737 + 3.774 3.777 3.814 3.832 3.844 3.879 3.899 3.962 + 3.978 3.991 4.004 4.029 4.045 4.052 4.073 4.123 + 4.131 4.192 4.214 4.234 4.265 4.284 4.322 4.344 + 4.379 4.433 4.474 4.650 4.691 4.759 4.790 4.806 + 4.829 4.854 4.891 4.972 5.003 5.021 5.103 5.144 + 5.224 5.273 5.291 5.304 5.343 5.365 5.398 5.447 + 5.479 5.521 5.668 5.712 5.800 5.813 5.851 5.895 + 5.957 6.104 6.139 6.718 11.721 12.958 13.379 + + Beta MOs + -- Occupied -- +-14.715 -10.556 -10.516 -0.978 -0.822 -0.685 -0.566 -0.527 + -0.479 -0.440 -0.426 -0.393 -0.300 + -- Virtual -- + 0.066 0.104 0.109 0.126 0.154 0.166 0.178 0.229 + 0.246 0.295 0.309 0.351 0.368 0.372 0.452 0.458 + 0.484 0.500 0.502 0.509 0.528 0.537 0.552 0.572 + 0.590 0.621 0.638 0.653 0.724 0.806 0.840 0.875 + 0.897 0.960 0.989 1.018 1.035 1.049 1.082 1.125 + 1.126 1.146 1.166 1.196 1.207 1.216 1.258 1.272 + 1.310 1.330 1.372 1.394 1.419 1.436 1.458 1.517 + 1.555 1.594 1.595 1.644 1.690 1.726 1.812 1.857 + 2.241 2.288 2.303 2.314 2.431 2.435 2.480 2.530 + 2.570 2.636 2.658 2.773 2.801 2.815 2.830 2.840 + 2.890 2.927 2.953 2.972 3.006 3.026 3.068 3.082 + 3.097 3.120 3.146 3.170 3.221 3.242 3.270 3.291 + 3.303 3.327 3.403 3.419 3.423 3.447 3.481 3.506 + 3.508 3.526 3.561 3.579 3.603 3.670 3.723 3.737 + 3.774 3.777 3.814 3.832 3.844 3.879 3.899 3.962 + 3.978 3.991 4.004 4.029 4.045 4.052 4.073 4.123 + 4.131 4.192 4.214 4.234 4.265 4.284 4.322 4.344 + 4.379 4.433 4.474 4.650 4.691 4.759 4.790 4.806 + 4.829 4.854 4.891 4.972 5.003 5.021 5.103 5.144 + 5.224 5.273 5.291 5.304 5.343 5.365 5.398 5.447 + 5.479 5.521 5.668 5.712 5.800 5.813 5.851 5.895 + 5.957 6.104 6.139 6.718 11.721 12.958 13.379 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.288615 0.000000 + 2 C -0.134884 0.000000 + 3 N -0.432203 0.000000 + 4 H 0.091356 0.000000 + 5 H 0.100224 0.000000 + 6 H 0.110632 0.000000 + 7 H 0.094761 0.000000 + 8 H 0.104663 0.000000 + 9 H 0.178193 0.000000 + 10 H 0.175875 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6529 Y 1.0800 Z 0.1199 + Tot 1.2677 + Quadrupole Moments (Debye-Ang) + XX -18.9193 XY -0.3512 YY -23.1910 + XZ 0.0705 YZ -0.1074 ZZ -19.2709 + Octopole Moments (Debye-Ang^2) + XXX -14.6058 XXY 1.7051 XYY -0.8386 + YYY 9.9135 XXZ 0.5978 XYZ 0.2868 + YYZ 0.0505 XZZ -5.7402 YZZ 1.5485 + ZZZ -0.0440 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.0945 XXXY -0.7775 XXYY -40.6625 + XYYY -9.4307 YYYY -64.6125 XXXZ 10.8977 + XXYZ -1.8596 XYYZ 4.2639 YYYZ -3.7233 + XXZZ -33.8778 XYZZ -1.1495 YYZZ -17.8860 + XZZZ 10.0014 YZZZ -2.1331 ZZZZ -43.3619 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0031425 0.0095592 -0.0040429 0.0003992 -0.0004415 0.0006613 + 2 -0.0020805 -0.0024193 0.0043339 -0.0000233 0.0000775 -0.0002637 + 3 0.0022602 -0.0058847 -0.0004065 0.0000776 0.0001755 -0.0002832 + 7 8 9 10 + 1 -0.0059303 -0.0028917 -0.0000713 -0.0003846 + 2 0.0001885 0.0020873 -0.0018141 -0.0000864 + 3 0.0041061 -0.0013473 0.0029960 -0.0016938 + Max gradient component = 9.559E-03 + RMS gradient = 2.996E-03 + Gradient time: CPU 5.96 s wall 6.65 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3403061755 -0.2011012219 -0.2670459942 + 2 C 0.0214225095 0.3771878931 0.2245164908 + 3 N -1.0891399253 -0.5747636237 0.0837802876 + 4 H 2.1574889690 0.5065634625 -0.1266508551 + 5 H 1.2761039850 -0.4450118867 -1.3273617207 + 6 H 1.5707706210 -1.1187379782 0.2714949509 + 7 H -0.2318992044 1.3283369701 -0.2533076291 + 8 H 0.0992319330 0.6301322580 1.2818764388 + 9 H -1.7185577891 -0.5389017417 0.8740692315 + 10 H -1.6217304211 -0.4153065987 -0.7610134599 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149824669 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 29.852 30.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.966013 0.045000 0.061442 0.073117 0.082102 0.083023 + 0.084072 0.116601 0.144373 0.160000 0.162325 0.226176 + 0.308508 0.343403 0.348034 0.348240 0.348756 0.349722 + 0.359885 0.457699 0.462267 1.039709 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002337 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00074795 + Step Taken. Stepsize is 0.075198 + + Maximum Tolerance Cnvgd? + Gradient 0.005076 0.000300 NO + Displacement 0.028747 0.001200 NO + Energy change 0.000493 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.094047 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3292071197 -0.1980394509 -0.2681512735 + 2 C 0.0185613820 0.3810417575 0.2320232894 + 3 N -1.0823818522 -0.5789866512 0.0885626059 + 4 H 2.1483531406 0.5071090758 -0.1288350306 + 5 H 1.2618969970 -0.4397019131 -1.3289567533 + 6 H 1.5561270328 -1.1170687630 0.2690596165 + 7 H -0.2096628744 1.3343497452 -0.2546521623 + 8 H 0.1073880805 0.6305040831 1.2904324154 + 9 H -1.7234199981 -0.5342588484 0.8666504843 + 10 H -1.6020721747 -0.4365515023 -0.7657754512 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8530092994 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517663 + N ( 3) 2.467413 1.467757 + H ( 4) 1.089791 2.163822 3.415335 + H ( 5) 1.090064 2.157814 2.743065 1.767073 + H ( 6) 1.088441 2.147048 2.698859 1.773980 1.760413 + H ( 7) 2.171755 1.094411 2.130796 2.502078 2.543006 3.066226 + H ( 8) 2.146744 1.091032 2.079161 2.488993 3.056048 2.489188 + H ( 9) 3.274042 2.067614 1.009134 4.131110 3.706987 3.384112 + H ( 10) 2.982770 2.071356 1.010079 3.919423 2.918819 3.392375 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.727196 + H ( 9) 2.653390 2.210910 + H ( 10) 2.310009 2.879037 1.639843 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000006 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2576 shell pairs + There are 17694 function pairs ( 22164 Cartesian) + Smallest overlap matrix eigenvalue = 8.41E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0839743471 3.48E-02 + 2 -134.9339541223 1.34E-02 + 3 -135.0975656995 4.03E-03 + 4 -135.1187736117 2.96E-03 + 5 -135.1500866491 2.73E-04 + 6 -135.1503508870 6.61E-05 + 7 -135.1503688400 1.39E-05 + 8 -135.1503696820 2.05E-06 + 9 -135.1503696996 8.51E-07 + 10 -135.1503697028 2.10E-07 + 11 -135.1503697030 3.24E-08 + 12 -135.1503697028 4.79E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.78 s wall 25.28 s + SCF energy in the final basis set = -135.1503697028 + Total energy in the final basis set = -135.1503697028 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.515 -0.980 -0.823 -0.684 -0.567 -0.528 + -0.480 -0.438 -0.426 -0.393 -0.300 + -- Virtual -- + 0.067 0.104 0.108 0.126 0.154 0.166 0.177 0.229 + 0.246 0.295 0.310 0.351 0.369 0.372 0.452 0.459 + 0.483 0.500 0.504 0.509 0.528 0.537 0.554 0.572 + 0.590 0.621 0.639 0.658 0.725 0.808 0.843 0.873 + 0.897 0.961 0.988 1.017 1.033 1.049 1.083 1.127 + 1.128 1.148 1.167 1.197 1.207 1.221 1.256 1.272 + 1.309 1.329 1.371 1.398 1.419 1.435 1.460 1.518 + 1.556 1.592 1.595 1.645 1.687 1.725 1.814 1.863 + 2.242 2.292 2.303 2.315 2.438 2.441 2.478 2.535 + 2.573 2.635 2.660 2.775 2.801 2.817 2.832 2.843 + 2.891 2.927 2.953 2.974 3.011 3.024 3.068 3.082 + 3.096 3.121 3.149 3.167 3.218 3.244 3.274 3.291 + 3.305 3.328 3.408 3.420 3.423 3.445 3.482 3.504 + 3.509 3.528 3.565 3.583 3.610 3.672 3.725 3.743 + 3.778 3.781 3.817 3.834 3.846 3.880 3.901 3.962 + 3.974 3.990 4.002 4.034 4.041 4.053 4.076 4.124 + 4.134 4.196 4.222 4.232 4.269 4.289 4.324 4.350 + 4.380 4.434 4.478 4.645 4.692 4.766 4.792 4.808 + 4.829 4.861 4.884 4.970 5.004 5.026 5.098 5.142 + 5.227 5.281 5.292 5.306 5.356 5.366 5.397 5.453 + 5.479 5.530 5.672 5.714 5.802 5.821 5.857 5.900 + 5.960 6.109 6.138 6.724 11.758 12.990 13.415 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.515 -0.980 -0.823 -0.684 -0.567 -0.528 + -0.480 -0.438 -0.426 -0.393 -0.300 + -- Virtual -- + 0.067 0.104 0.108 0.126 0.154 0.166 0.177 0.229 + 0.246 0.295 0.310 0.351 0.369 0.372 0.452 0.459 + 0.483 0.500 0.504 0.509 0.528 0.537 0.554 0.572 + 0.590 0.621 0.639 0.658 0.725 0.808 0.843 0.873 + 0.897 0.961 0.988 1.017 1.033 1.049 1.083 1.127 + 1.128 1.148 1.167 1.197 1.207 1.221 1.256 1.272 + 1.309 1.329 1.371 1.398 1.419 1.435 1.460 1.518 + 1.556 1.592 1.595 1.645 1.687 1.725 1.814 1.863 + 2.242 2.292 2.303 2.315 2.438 2.441 2.478 2.535 + 2.573 2.635 2.660 2.775 2.801 2.817 2.832 2.843 + 2.891 2.927 2.953 2.974 3.011 3.024 3.068 3.082 + 3.096 3.121 3.149 3.167 3.218 3.244 3.274 3.291 + 3.305 3.328 3.408 3.420 3.423 3.445 3.482 3.504 + 3.509 3.528 3.565 3.583 3.610 3.672 3.725 3.743 + 3.778 3.781 3.817 3.834 3.846 3.880 3.901 3.962 + 3.974 3.990 4.002 4.034 4.041 4.053 4.076 4.124 + 4.134 4.196 4.222 4.232 4.269 4.289 4.324 4.350 + 4.380 4.434 4.478 4.645 4.692 4.766 4.792 4.808 + 4.829 4.861 4.884 4.970 5.004 5.026 5.098 5.142 + 5.227 5.281 5.292 5.306 5.356 5.366 5.397 5.453 + 5.479 5.530 5.672 5.714 5.802 5.821 5.857 5.900 + 5.960 6.109 6.138 6.724 11.758 12.990 13.415 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.289498 0.000000 + 2 C -0.133763 0.000000 + 3 N -0.430434 0.000000 + 4 H 0.090639 0.000000 + 5 H 0.100093 0.000000 + 6 H 0.110382 0.000000 + 7 H 0.093762 0.000000 + 8 H 0.105036 0.000000 + 9 H 0.177903 0.000000 + 10 H 0.175881 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6710 Y 1.0689 Z 0.0929 + Tot 1.2655 + Quadrupole Moments (Debye-Ang) + XX -18.9669 XY -0.2608 YY -23.1888 + XZ 0.0926 YZ -0.0464 ZZ -19.2544 + Octopole Moments (Debye-Ang^2) + XXX -14.6172 XXY 1.6215 XYY -0.8436 + YYY 9.8697 XXZ 0.5835 XYZ 0.2075 + YYZ -0.0880 XZZ -5.6824 YZZ 1.5447 + ZZZ -0.2151 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.2085 XXXY -0.8943 XXYY -40.3367 + XYYY -9.5306 YYYY -64.9676 XXXZ 10.7659 + XXYZ -1.7522 XYYZ 4.3453 YYYZ -3.7083 + XXZZ -33.5910 XYZZ -1.1976 YYZZ -17.9756 + XZZZ 10.1354 YZZZ -2.1016 ZZZZ -43.5724 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003739 0.0068694 -0.0041814 -0.0000968 -0.0001486 -0.0000096 + 2 -0.0007979 -0.0022144 0.0027271 0.0000077 0.0000122 0.0000141 + 3 0.0015909 -0.0043245 -0.0008087 0.0001447 0.0000749 0.0000013 + 7 8 9 10 + 1 -0.0024976 -0.0016660 0.0012242 0.0001324 + 2 0.0004089 0.0020526 -0.0019566 -0.0002538 + 3 0.0027074 -0.0004740 0.0016276 -0.0005396 + Max gradient component = 6.869E-03 + RMS gradient = 2.074E-03 + Gradient time: CPU 6.05 s wall 6.90 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3292071197 -0.1980394509 -0.2681512735 + 2 C 0.0185613820 0.3810417575 0.2320232894 + 3 N -1.0823818522 -0.5789866512 0.0885626059 + 4 H 2.1483531406 0.5071090758 -0.1288350306 + 5 H 1.2618969970 -0.4397019131 -1.3289567533 + 6 H 1.5561270328 -1.1170687630 0.2690596165 + 7 H -0.2096628744 1.3343497452 -0.2546521623 + 8 H 0.1073880805 0.6305040831 1.2904324154 + 9 H -1.7234199981 -0.5342588484 0.8666504843 + 10 H -1.6020721747 -0.4365515023 -0.7657754512 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150369703 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 30.000 30.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.953598 0.032412 0.045000 0.072878 0.079306 0.083110 + 0.084077 0.106535 0.133054 0.159928 0.160000 0.164006 + 0.230669 0.330037 0.343414 0.348030 0.348235 0.349479 + 0.350753 0.360183 0.457677 0.469670 1.058129 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000006 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00073500 + Step Taken. Stepsize is 0.144981 + + Maximum Tolerance Cnvgd? + Gradient 0.002355 0.000300 NO + Displacement 0.066543 0.001200 NO + Energy change -0.000545 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.142706 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3189268685 -0.1936725742 -0.2692829691 + 2 C 0.0113990326 0.3807837709 0.2479655833 + 3 N -1.0753814798 -0.5869165015 0.1009921655 + 4 H 2.1394626257 0.5114330218 -0.1364928281 + 5 H 1.2422899128 -0.4299677410 -1.3308735500 + 6 H 1.5537882425 -1.1153475718 0.2600326683 + 7 H -0.1872140403 1.3307670791 -0.2599476775 + 8 H 0.1152029625 0.6215690382 1.3073192267 + 9 H -1.7445625957 -0.5060663500 0.8510299216 + 10 H -1.5699146756 -0.4641846386 -0.7703848003 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9999221627 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518939 + N ( 3) 2.454477 1.462579 + H ( 4) 1.089994 2.166456 3.405583 + H ( 5) 1.090267 2.159894 2.728823 1.765701 + H ( 6) 1.088494 2.148841 2.686460 1.773883 1.760045 + H ( 7) 2.143003 1.095396 2.143975 2.469812 2.508097 3.047121 + H ( 8) 2.144585 1.091322 2.081623 2.488845 3.055506 2.486607 + H ( 9) 3.276837 2.057569 1.008413 4.134750 3.699700 3.405821 + H ( 10) 2.944433 2.061932 1.009418 3.887561 2.867719 3.353102 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746638 + H ( 9) 2.652086 2.222271 + H ( 10) 2.322554 2.887098 1.631331 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000005 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17706 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.28E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0914817647 3.49E-02 + 2 -134.9342478159 1.34E-02 + 3 -135.0978276137 4.03E-03 + 4 -135.1192169286 2.96E-03 + 5 -135.1505598927 2.71E-04 + 6 -135.1508201710 6.59E-05 + 7 -135.1508380153 1.39E-05 + 8 -135.1508388592 1.97E-06 + 9 -135.1508388761 8.04E-07 + 10 -135.1508388789 2.16E-07 + 11 -135.1508388792 3.30E-08 + 12 -135.1508388790 4.86E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.00 s wall 25.58 s + SCF energy in the final basis set = -135.1508388790 + Total energy in the final basis set = -135.1508388790 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.515 -0.982 -0.823 -0.683 -0.567 -0.530 + -0.481 -0.435 -0.426 -0.395 -0.302 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.154 0.167 0.176 0.228 + 0.246 0.295 0.311 0.351 0.370 0.372 0.450 0.459 + 0.482 0.499 0.505 0.509 0.528 0.537 0.555 0.571 + 0.590 0.620 0.641 0.663 0.728 0.809 0.846 0.871 + 0.897 0.961 0.982 1.014 1.029 1.048 1.085 1.128 + 1.131 1.149 1.171 1.197 1.207 1.225 1.253 1.272 + 1.310 1.327 1.371 1.400 1.420 1.432 1.465 1.520 + 1.558 1.588 1.597 1.648 1.681 1.726 1.815 1.869 + 2.241 2.296 2.303 2.315 2.443 2.447 2.472 2.540 + 2.578 2.632 2.661 2.778 2.801 2.821 2.835 2.848 + 2.893 2.924 2.955 2.978 3.017 3.021 3.060 3.083 + 3.099 3.120 3.153 3.161 3.211 3.245 3.282 3.291 + 3.310 3.329 3.414 3.417 3.425 3.439 3.479 3.498 + 3.508 3.528 3.563 3.591 3.619 3.673 3.722 3.751 + 3.774 3.791 3.813 3.835 3.851 3.878 3.900 3.963 + 3.967 3.987 3.993 4.032 4.043 4.054 4.078 4.123 + 4.140 4.194 4.226 4.236 4.268 4.294 4.325 4.359 + 4.387 4.428 4.485 4.640 4.693 4.774 4.789 4.812 + 4.828 4.859 4.891 4.963 5.004 5.028 5.092 5.140 + 5.229 5.284 5.294 5.305 5.357 5.371 5.394 5.458 + 5.481 5.541 5.670 5.715 5.802 5.826 5.863 5.905 + 5.957 6.109 6.143 6.735 11.804 13.030 13.416 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.515 -0.982 -0.823 -0.683 -0.567 -0.530 + -0.481 -0.435 -0.426 -0.395 -0.302 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.154 0.167 0.176 0.228 + 0.246 0.295 0.311 0.351 0.370 0.372 0.450 0.459 + 0.482 0.499 0.505 0.509 0.528 0.537 0.555 0.571 + 0.590 0.620 0.641 0.663 0.728 0.809 0.846 0.871 + 0.897 0.961 0.982 1.014 1.029 1.048 1.085 1.128 + 1.131 1.149 1.171 1.197 1.207 1.225 1.253 1.272 + 1.310 1.327 1.371 1.400 1.420 1.432 1.465 1.520 + 1.558 1.588 1.597 1.648 1.681 1.726 1.815 1.869 + 2.241 2.296 2.303 2.315 2.443 2.447 2.472 2.540 + 2.578 2.632 2.661 2.778 2.801 2.821 2.835 2.848 + 2.893 2.924 2.955 2.978 3.017 3.021 3.060 3.083 + 3.099 3.120 3.153 3.161 3.211 3.245 3.282 3.291 + 3.310 3.329 3.414 3.417 3.425 3.439 3.479 3.498 + 3.508 3.528 3.563 3.591 3.619 3.673 3.722 3.751 + 3.774 3.791 3.813 3.835 3.851 3.878 3.900 3.963 + 3.967 3.987 3.993 4.032 4.043 4.054 4.078 4.123 + 4.140 4.194 4.226 4.236 4.268 4.294 4.325 4.359 + 4.387 4.428 4.485 4.640 4.693 4.774 4.789 4.812 + 4.828 4.859 4.891 4.963 5.004 5.028 5.092 5.140 + 5.229 5.284 5.294 5.305 5.357 5.371 5.394 5.458 + 5.481 5.541 5.670 5.715 5.802 5.826 5.863 5.905 + 5.957 6.109 6.143 6.735 11.804 13.030 13.416 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.293638 0.000000 + 2 C -0.131976 0.000000 + 3 N -0.424127 0.000000 + 4 H 0.090727 0.000000 + 5 H 0.100150 0.000000 + 6 H 0.110510 0.000000 + 7 H 0.091578 0.000000 + 8 H 0.106047 0.000000 + 9 H 0.176272 0.000000 + 10 H 0.174457 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6923 Y 1.0812 Z 0.0335 + Tot 1.2843 + Quadrupole Moments (Debye-Ang) + XX -18.9770 XY -0.2327 YY -23.2614 + XZ 0.1284 YZ 0.0830 ZZ -19.2608 + Octopole Moments (Debye-Ang^2) + XXX -14.6380 XXY 1.6767 XYY -0.7417 + YYY 9.9164 XXZ 0.5516 XYZ 0.0265 + YYZ -0.4172 XZZ -5.5730 YZZ 1.6348 + ZZZ -0.5995 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.2084 XXXY -1.2516 XXYY -40.1313 + XYYY -9.7167 YYYY -65.3252 XXXZ 10.6321 + XXYZ -1.5333 XYYZ 4.6134 YYYZ -3.5749 + XXZZ -33.4811 XYZZ -1.3167 YYZZ -18.1392 + XZZZ 10.5443 YZZZ -1.9672 ZZZZ -44.0311 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010748 -0.0006943 -0.0014142 0.0000434 0.0002054 -0.0002697 + 2 0.0006731 -0.0019763 0.0020722 -0.0000383 -0.0000710 0.0000985 + 3 0.0002026 -0.0001541 -0.0017574 0.0000362 0.0000338 0.0001304 + 7 8 9 10 + 1 0.0013569 -0.0002751 0.0019239 0.0001985 + 2 -0.0000339 0.0010048 -0.0017990 0.0000699 + 3 -0.0004259 0.0004139 0.0005993 0.0009212 + Max gradient component = 2.072E-03 + RMS gradient = 9.498E-04 + Gradient time: CPU 5.98 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3189268685 -0.1936725742 -0.2692829691 + 2 C 0.0113990326 0.3807837709 0.2479655833 + 3 N -1.0753814798 -0.5869165015 0.1009921655 + 4 H 2.1394626257 0.5114330218 -0.1364928281 + 5 H 1.2422899128 -0.4299677410 -1.3308735500 + 6 H 1.5537882425 -1.1153475718 0.2600326683 + 7 H -0.1872140403 1.3307670791 -0.2599476775 + 8 H 0.1152029625 0.6215690382 1.3073192267 + 9 H -1.7445625957 -0.5060663500 0.8510299216 + 10 H -1.5699146756 -0.4641846386 -0.7703848003 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150838879 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 30.000 30.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.938690 0.018592 0.045000 0.073434 0.080849 0.083156 + 0.084092 0.115543 0.139760 0.159977 0.160000 0.160597 + 0.166601 0.233063 0.333649 0.343381 0.348109 0.348226 + 0.349608 0.356431 0.363004 0.457842 0.477817 1.086003 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000058 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00023483 + Step Taken. Stepsize is 0.103831 + + Maximum Tolerance Cnvgd? + Gradient 0.001437 0.000300 NO + Displacement 0.053950 0.001200 NO + Energy change -0.000469 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.095540 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3166454663 -0.1925367139 -0.2694192494 + 2 C 0.0091401756 0.3782382812 0.2583585752 + 3 N -1.0719766445 -0.5951318309 0.1097495700 + 4 H 2.1350104216 0.5160386654 -0.1423214122 + 5 H 1.2309229727 -0.4249625046 -1.3313795991 + 6 H 1.5614063414 -1.1152304722 0.2537045111 + 7 H -0.1839385450 1.3236169606 -0.2611120138 + 8 H 0.1204173135 0.6141339600 1.3172176979 + 9 H -1.7620316810 -0.4793350472 0.8370112522 + 10 H -1.5515989674 -0.4764337655 -0.7714515915 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0099317502 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521152 + N ( 3) 2.451809 1.462309 + H ( 4) 1.089933 2.167685 3.403382 + H ( 5) 1.090472 2.159896 2.721977 1.765423 + H ( 6) 1.088545 2.154066 2.688109 1.773950 1.760165 + H ( 7) 2.133200 1.095842 2.146566 2.458418 2.490951 3.042900 + H ( 8) 2.144550 1.090510 2.083772 2.489671 3.054179 2.489621 + H ( 9) 3.284006 2.051175 1.009205 4.139662 3.696303 3.433635 + H ( 10) 2.925656 2.055938 1.010268 3.869353 2.838767 3.339133 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.757021 + H ( 9) 2.635695 2.229324 + H ( 10) 2.317569 2.889207 1.622172 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000005 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17706 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.23E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0904340158 3.49E-02 + 2 -134.9339094511 1.34E-02 + 3 -135.0978794335 4.04E-03 + 4 -135.1193406807 2.96E-03 + 5 -135.1507235805 2.74E-04 + 6 -135.1509886041 6.62E-05 + 7 -135.1510065638 1.40E-05 + 8 -135.1510074136 1.97E-06 + 9 -135.1510074304 7.95E-07 + 10 -135.1510074331 2.17E-07 + 11 -135.1510074334 3.31E-08 + 12 -135.1510074332 4.93E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.89 s wall 25.78 s + SCF energy in the final basis set = -135.1510074332 + Total energy in the final basis set = -135.1510074332 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.515 -0.983 -0.823 -0.683 -0.567 -0.531 + -0.481 -0.433 -0.426 -0.396 -0.303 + -- Virtual -- + 0.067 0.104 0.108 0.128 0.153 0.167 0.176 0.227 + 0.245 0.295 0.311 0.352 0.369 0.373 0.447 0.459 + 0.483 0.499 0.505 0.508 0.527 0.537 0.553 0.572 + 0.590 0.619 0.641 0.666 0.729 0.807 0.848 0.870 + 0.895 0.959 0.978 1.012 1.026 1.046 1.088 1.128 + 1.131 1.149 1.173 1.196 1.206 1.226 1.252 1.273 + 1.312 1.326 1.371 1.400 1.419 1.430 1.467 1.521 + 1.558 1.586 1.599 1.648 1.679 1.725 1.814 1.869 + 2.239 2.298 2.304 2.314 2.444 2.448 2.468 2.540 + 2.581 2.630 2.661 2.780 2.801 2.823 2.836 2.850 + 2.894 2.921 2.955 2.980 3.017 3.021 3.051 3.084 + 3.102 3.119 3.154 3.159 3.207 3.244 3.288 3.293 + 3.312 3.328 3.409 3.415 3.427 3.435 3.476 3.495 + 3.504 3.527 3.558 3.593 3.622 3.674 3.719 3.753 + 3.771 3.797 3.809 3.835 3.853 3.877 3.898 3.960 + 3.966 3.984 3.990 4.026 4.045 4.053 4.077 4.120 + 4.143 4.188 4.222 4.243 4.265 4.297 4.323 4.365 + 4.395 4.422 4.491 4.638 4.694 4.779 4.785 4.812 + 4.827 4.855 4.906 4.956 5.001 5.026 5.088 5.140 + 5.229 5.283 5.295 5.305 5.352 5.378 5.390 5.457 + 5.484 5.548 5.662 5.713 5.802 5.825 5.863 5.902 + 5.946 6.104 6.141 6.743 11.818 13.018 13.407 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.515 -0.983 -0.823 -0.683 -0.567 -0.531 + -0.481 -0.433 -0.426 -0.396 -0.303 + -- Virtual -- + 0.067 0.104 0.108 0.128 0.153 0.167 0.176 0.227 + 0.245 0.295 0.311 0.352 0.369 0.373 0.447 0.459 + 0.483 0.499 0.505 0.508 0.527 0.537 0.553 0.572 + 0.590 0.619 0.641 0.666 0.729 0.807 0.848 0.870 + 0.895 0.959 0.978 1.012 1.026 1.046 1.088 1.128 + 1.131 1.149 1.173 1.196 1.206 1.226 1.252 1.273 + 1.312 1.326 1.371 1.400 1.419 1.430 1.467 1.521 + 1.558 1.586 1.599 1.648 1.679 1.725 1.814 1.869 + 2.239 2.298 2.304 2.314 2.444 2.448 2.468 2.540 + 2.581 2.630 2.661 2.780 2.801 2.823 2.836 2.850 + 2.894 2.921 2.955 2.980 3.017 3.021 3.051 3.084 + 3.102 3.119 3.154 3.159 3.207 3.244 3.288 3.293 + 3.312 3.328 3.409 3.415 3.427 3.435 3.476 3.495 + 3.504 3.527 3.558 3.593 3.622 3.674 3.719 3.753 + 3.771 3.797 3.809 3.835 3.853 3.877 3.898 3.960 + 3.966 3.984 3.990 4.026 4.045 4.053 4.077 4.120 + 4.143 4.188 4.222 4.243 4.265 4.297 4.323 4.365 + 4.395 4.422 4.491 4.638 4.694 4.779 4.785 4.812 + 4.827 4.855 4.906 4.956 5.001 5.026 5.088 5.140 + 5.229 5.283 5.295 5.305 5.352 5.378 5.390 5.457 + 5.484 5.548 5.662 5.713 5.802 5.825 5.863 5.902 + 5.946 6.104 6.141 6.743 11.818 13.018 13.407 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.296639 0.000000 + 2 C -0.131873 0.000000 + 3 N -0.419411 0.000000 + 4 H 0.091337 0.000000 + 5 H 0.100288 0.000000 + 6 H 0.111235 0.000000 + 7 H 0.090881 0.000000 + 8 H 0.107123 0.000000 + 9 H 0.174330 0.000000 + 10 H 0.172729 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6907 Y 1.1189 Z -0.0096 + Tot 1.3149 + Quadrupole Moments (Debye-Ang) + XX -18.9570 XY -0.2976 YY -23.3334 + XZ 0.1652 YZ 0.1769 ZZ -19.2978 + Octopole Moments (Debye-Ang^2) + XXX -14.6925 XXY 1.8453 XYY -0.6230 + YYY 10.1002 XXZ 0.5165 XYZ -0.1081 + YYZ -0.6406 XZZ -5.4814 YZZ 1.7592 + ZZZ -0.8809 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.4539 XXXY -1.6405 XXYY -40.1641 + XYYY -9.9245 YYYY -65.5854 XXXZ 10.6016 + XXYZ -1.3772 XYYZ 4.8136 YYYZ -3.4580 + XXZZ -33.5963 XYZZ -1.4372 YYZZ -18.2647 + XZZZ 10.8366 YZZZ -1.8639 ZZZZ -44.3359 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0006398 -0.0038641 0.0008804 0.0000005 0.0001110 -0.0000888 + 2 0.0007403 -0.0006977 0.0009043 -0.0000121 -0.0000453 -0.0000074 + 3 -0.0001607 0.0026446 -0.0025057 -0.0000077 -0.0000336 0.0000356 + 7 8 9 10 + 1 0.0023188 0.0003589 0.0014223 -0.0004991 + 2 -0.0005164 0.0002813 -0.0012286 0.0005816 + 3 -0.0020442 0.0003083 0.0003649 0.0013984 + Max gradient component = 3.864E-03 + RMS gradient = 1.260E-03 + Gradient time: CPU 6.03 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3166454663 -0.1925367139 -0.2694192494 + 2 C 0.0091401756 0.3782382812 0.2583585752 + 3 N -1.0719766445 -0.5951318309 0.1097495700 + 4 H 2.1350104216 0.5160386654 -0.1423214122 + 5 H 1.2309229727 -0.4249625046 -1.3313795991 + 6 H 1.5614063414 -1.1152304722 0.2537045111 + 7 H -0.1839385450 1.3236169606 -0.2611120138 + 8 H 0.1204173135 0.6141339600 1.3172176979 + 9 H -1.7620316810 -0.4793350472 0.8370112522 + 10 H -1.5515989674 -0.4764337655 -0.7714515915 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151007433 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 30.000 30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011566 0.045000 0.073637 0.081553 0.083110 0.084080 + 0.116362 0.139195 0.159931 0.160000 0.160063 0.160864 + 0.164196 0.232168 0.329718 0.343537 0.348070 0.348231 + 0.349511 0.351907 0.366868 0.457668 0.468768 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00016326 + Step Taken. Stepsize is 0.098546 + + Maximum Tolerance Cnvgd? + Gradient 0.001705 0.000300 NO + Displacement 0.049627 0.001200 NO + Energy change -0.000169 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.085248 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3170868013 -0.1923892968 -0.2698726740 + 2 C 0.0095922600 0.3748681039 0.2661627696 + 3 N -1.0688334831 -0.6055284025 0.1177880074 + 4 H 2.1327808814 0.5201034371 -0.1483334481 + 5 H 1.2234319083 -0.4226043628 -1.3317689600 + 6 H 1.5702912217 -1.1148167802 0.2493665717 + 7 H -0.1897544229 1.3154480624 -0.2595171420 + 8 H 0.1238070889 0.6074525116 1.3245284037 + 9 H -1.7769367536 -0.4530675351 0.8223499900 + 10 H -1.5374686489 -0.4810682049 -0.7703457778 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9733884000 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522714 + N ( 3) 2.452260 1.464990 + H ( 4) 1.089851 2.168140 3.404145 + H ( 5) 1.090593 2.159341 2.718300 1.765257 + H ( 6) 1.088391 2.157597 2.691035 1.774126 1.760528 + H ( 7) 2.131725 1.095796 2.145994 2.457459 2.483475 3.043503 + H ( 8) 2.146108 1.089623 2.085650 2.492574 3.053868 2.492890 + H ( 9) 3.291487 2.046096 1.010476 4.144295 3.693693 3.459791 + H ( 10) 2.912438 2.049481 1.011875 3.854864 2.818011 3.331610 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.763173 + H ( 9) 2.610983 2.233767 + H ( 10) 2.303204 2.886730 1.610841 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000004 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17705 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.18E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0862671572 3.49E-02 + 2 -134.9333525355 1.34E-02 + 3 -135.0978967847 4.04E-03 + 4 -135.1193716244 2.96E-03 + 5 -135.1508070343 2.78E-04 + 6 -135.1510815951 6.68E-05 + 7 -135.1510998395 1.40E-05 + 8 -135.1511006978 1.98E-06 + 9 -135.1511007147 8.04E-07 + 10 -135.1511007175 2.17E-07 + 11 -135.1511007177 3.30E-08 + 12 -135.1511007176 5.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.33 s + SCF energy in the final basis set = -135.1511007176 + Total energy in the final basis set = -135.1511007176 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.515 -0.984 -0.823 -0.683 -0.565 -0.531 + -0.481 -0.432 -0.426 -0.397 -0.305 + -- Virtual -- + 0.066 0.103 0.108 0.128 0.152 0.168 0.175 0.226 + 0.245 0.296 0.311 0.352 0.369 0.372 0.445 0.459 + 0.485 0.500 0.504 0.508 0.526 0.536 0.551 0.573 + 0.590 0.618 0.640 0.666 0.731 0.804 0.849 0.870 + 0.894 0.957 0.975 1.010 1.023 1.045 1.090 1.127 + 1.130 1.150 1.175 1.195 1.204 1.225 1.252 1.275 + 1.315 1.325 1.372 1.398 1.418 1.428 1.467 1.523 + 1.557 1.584 1.601 1.647 1.679 1.724 1.813 1.867 + 2.237 2.299 2.306 2.314 2.444 2.448 2.464 2.540 + 2.582 2.628 2.661 2.780 2.801 2.822 2.837 2.849 + 2.894 2.917 2.956 2.982 3.011 3.022 3.043 3.085 + 3.104 3.119 3.151 3.161 3.205 3.242 3.291 3.297 + 3.312 3.328 3.402 3.415 3.426 3.433 3.474 3.494 + 3.500 3.526 3.553 3.592 3.622 3.675 3.716 3.753 + 3.767 3.800 3.807 3.837 3.852 3.876 3.897 3.957 + 3.965 3.982 3.990 4.020 4.044 4.052 4.074 4.116 + 4.141 4.183 4.221 4.245 4.264 4.298 4.321 4.369 + 4.402 4.422 4.495 4.636 4.695 4.778 4.785 4.812 + 4.825 4.857 4.918 4.949 4.997 5.023 5.087 5.143 + 5.226 5.281 5.295 5.304 5.347 5.382 5.388 5.453 + 5.487 5.555 5.650 5.710 5.801 5.823 5.860 5.897 + 5.929 6.097 6.135 6.751 11.816 12.978 13.401 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.515 -0.984 -0.823 -0.683 -0.565 -0.531 + -0.481 -0.432 -0.426 -0.397 -0.305 + -- Virtual -- + 0.066 0.103 0.108 0.128 0.152 0.168 0.175 0.226 + 0.245 0.296 0.311 0.352 0.369 0.372 0.445 0.459 + 0.485 0.500 0.504 0.508 0.526 0.536 0.551 0.573 + 0.590 0.618 0.640 0.666 0.731 0.804 0.849 0.870 + 0.894 0.957 0.975 1.010 1.023 1.045 1.090 1.127 + 1.130 1.150 1.175 1.195 1.204 1.225 1.252 1.275 + 1.315 1.325 1.372 1.398 1.418 1.428 1.467 1.523 + 1.557 1.584 1.601 1.647 1.679 1.724 1.813 1.867 + 2.237 2.299 2.306 2.314 2.444 2.448 2.464 2.540 + 2.582 2.628 2.661 2.780 2.801 2.822 2.837 2.849 + 2.894 2.917 2.956 2.982 3.011 3.022 3.043 3.085 + 3.104 3.119 3.151 3.161 3.205 3.242 3.291 3.297 + 3.312 3.328 3.402 3.415 3.426 3.433 3.474 3.494 + 3.500 3.526 3.553 3.592 3.622 3.675 3.716 3.753 + 3.767 3.800 3.807 3.837 3.852 3.876 3.897 3.957 + 3.965 3.982 3.990 4.020 4.044 4.052 4.074 4.116 + 4.141 4.183 4.221 4.245 4.264 4.298 4.321 4.369 + 4.402 4.422 4.495 4.636 4.695 4.778 4.785 4.812 + 4.825 4.857 4.918 4.949 4.997 5.023 5.087 5.143 + 5.226 5.281 5.295 5.304 5.347 5.382 5.388 5.453 + 5.487 5.555 5.650 5.710 5.801 5.823 5.860 5.897 + 5.929 6.097 6.135 6.751 11.816 12.978 13.401 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.298995 0.000000 + 2 C -0.132704 0.000000 + 3 N -0.414778 0.000000 + 4 H 0.092123 0.000000 + 5 H 0.100541 0.000000 + 6 H 0.112264 0.000000 + 7 H 0.090964 0.000000 + 8 H 0.108065 0.000000 + 9 H 0.172060 0.000000 + 10 H 0.170461 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6773 Y 1.1745 Z -0.0483 + Tot 1.3567 + Quadrupole Moments (Debye-Ang) + XX -18.9298 XY -0.4116 YY -23.4100 + XZ 0.2002 YZ 0.2542 ZZ -19.3529 + Octopole Moments (Debye-Ang^2) + XXX -14.7499 XXY 2.0900 XYY -0.4986 + YYY 10.3887 XXZ 0.4658 XYZ -0.2220 + YYZ -0.8174 XZZ -5.3833 YZZ 1.9079 + ZZZ -1.1256 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.0481 XXXY -2.1045 XXYY -40.2944 + XYYY -10.1847 YYYY -65.8882 XXXZ 10.6297 + XXYZ -1.2437 XYYZ 4.9862 YYYZ -3.3380 + XXZZ -33.7926 XYZZ -1.5865 YYZZ -18.3904 + XZZZ 11.0979 YZZZ -1.7648 ZZZZ -44.5965 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001380 -0.0045288 0.0026670 -0.0000715 -0.0000296 0.0000574 + 2 0.0002077 0.0010827 -0.0014562 0.0000600 0.0000317 -0.0000286 + 3 -0.0002398 0.0042741 -0.0022710 -0.0000612 -0.0000831 -0.0000929 + 7 8 9 10 + 1 0.0021332 0.0004405 0.0006777 -0.0014839 + 2 -0.0009496 -0.0002443 -0.0002420 0.0015386 + 3 -0.0028960 0.0000306 -0.0002104 0.0015497 + Max gradient component = 4.529E-03 + RMS gradient = 1.593E-03 + Gradient time: CPU 6.03 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3170868013 -0.1923892968 -0.2698726740 + 2 C 0.0095922600 0.3748681039 0.2661627696 + 3 N -1.0688334831 -0.6055284025 0.1177880074 + 4 H 2.1327808814 0.5201034371 -0.1483334481 + 5 H 1.2234319083 -0.4226043628 -1.3317689600 + 6 H 1.5702912217 -1.1148167802 0.2493665717 + 7 H -0.1897544229 1.3154480624 -0.2595171420 + 8 H 0.1238070889 0.6074525116 1.3245284037 + 9 H -1.7769367536 -0.4530675351 0.8223499900 + 10 H -1.5374686489 -0.4810682049 -0.7703457778 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151100718 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 30.000 30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013854 0.044999 0.071260 0.079376 0.083269 0.084099 + 0.101738 0.133117 0.159747 0.159999 0.160190 0.160985 + 0.163610 0.231679 0.326633 0.343587 0.346534 0.348182 + 0.348303 0.349756 0.364437 0.456624 0.461865 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003129 + Step Taken. Stepsize is 0.017982 + + Maximum Tolerance Cnvgd? + Gradient 0.001136 0.000300 NO + Displacement 0.010381 0.001200 NO + Energy change -0.000093 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.016482 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3186084238 -0.1926302586 -0.2701268435 + 2 C 0.0114483002 0.3747853280 0.2651572089 + 3 N -1.0683427549 -0.6075244905 0.1173926916 + 4 H 2.1346487804 0.5195184494 -0.1489951450 + 5 H 1.2250635715 -0.4239755453 -1.3317208908 + 6 H 1.5709274679 -1.1144546693 0.2504966655 + 7 H -0.1954851853 1.3149372843 -0.2575999988 + 8 H 0.1236049794 0.6077040683 1.3236288807 + 9 H -1.7773562102 -0.4523618944 0.8216908385 + 10 H -1.5391205197 -0.4776007390 -0.7695656666 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9395925265 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522221 + N ( 3) 2.453537 1.467214 + H ( 4) 1.089840 2.168052 3.405928 + H ( 5) 1.090529 2.158912 2.719068 1.765323 + H ( 6) 1.088335 2.156392 2.690807 1.774047 1.760624 + H ( 7) 2.136679 1.095437 2.144378 2.464551 2.489079 3.046362 + H ( 8) 2.146771 1.089584 2.086271 2.494132 3.054252 2.492426 + H ( 9) 3.293102 2.047858 1.011341 4.146151 3.694931 3.460583 + H ( 10) 2.915006 2.049750 1.012525 3.856933 2.821278 3.334443 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.761330 + H ( 9) 2.605865 2.233682 + H ( 10) 2.297968 2.885135 1.609189 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000005 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17705 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.19E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0835027423 3.49E-02 + 2 -134.9331529691 1.34E-02 + 3 -135.0978742469 4.04E-03 + 4 -135.1193420975 2.96E-03 + 5 -135.1508230818 2.80E-04 + 6 -135.1511018228 6.71E-05 + 7 -135.1511202261 1.40E-05 + 8 -135.1511210876 2.00E-06 + 9 -135.1511211047 8.14E-07 + 10 -135.1511211075 2.16E-07 + 11 -135.1511211078 3.30E-08 + 12 -135.1511211077 5.05E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 25.02 s + SCF energy in the final basis set = -135.1511211077 + Total energy in the final basis set = -135.1511211077 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.516 -0.983 -0.823 -0.683 -0.565 -0.530 + -0.480 -0.432 -0.426 -0.397 -0.306 + -- Virtual -- + 0.066 0.103 0.108 0.128 0.152 0.167 0.175 0.226 + 0.244 0.296 0.311 0.351 0.369 0.372 0.445 0.459 + 0.485 0.500 0.504 0.508 0.526 0.536 0.551 0.573 + 0.590 0.618 0.639 0.666 0.730 0.803 0.849 0.870 + 0.894 0.957 0.975 1.011 1.023 1.045 1.090 1.126 + 1.130 1.150 1.175 1.195 1.204 1.224 1.253 1.275 + 1.316 1.325 1.371 1.398 1.418 1.429 1.466 1.523 + 1.556 1.584 1.602 1.646 1.679 1.723 1.812 1.865 + 2.236 2.298 2.306 2.314 2.443 2.448 2.464 2.539 + 2.581 2.627 2.661 2.780 2.800 2.820 2.836 2.848 + 2.894 2.916 2.956 2.982 3.009 3.022 3.043 3.086 + 3.103 3.119 3.151 3.161 3.205 3.242 3.291 3.298 + 3.311 3.328 3.401 3.415 3.425 3.433 3.474 3.494 + 3.500 3.526 3.552 3.591 3.621 3.675 3.715 3.751 + 3.768 3.799 3.807 3.836 3.850 3.877 3.897 3.958 + 3.964 3.982 3.992 4.019 4.043 4.051 4.073 4.115 + 4.139 4.183 4.222 4.243 4.264 4.297 4.320 4.369 + 4.401 4.423 4.495 4.636 4.695 4.777 4.785 4.813 + 4.825 4.858 4.917 4.948 4.996 5.023 5.088 5.144 + 5.224 5.280 5.295 5.303 5.347 5.381 5.387 5.451 + 5.488 5.555 5.646 5.708 5.800 5.823 5.858 5.893 + 5.925 6.094 6.131 6.751 11.804 12.955 13.403 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.516 -0.983 -0.823 -0.683 -0.565 -0.530 + -0.480 -0.432 -0.426 -0.397 -0.306 + -- Virtual -- + 0.066 0.103 0.108 0.128 0.152 0.167 0.175 0.226 + 0.244 0.296 0.311 0.351 0.369 0.372 0.445 0.459 + 0.485 0.500 0.504 0.508 0.526 0.536 0.551 0.573 + 0.590 0.618 0.639 0.666 0.730 0.803 0.849 0.870 + 0.894 0.957 0.975 1.011 1.023 1.045 1.090 1.126 + 1.130 1.150 1.175 1.195 1.204 1.224 1.253 1.275 + 1.316 1.325 1.371 1.398 1.418 1.429 1.466 1.523 + 1.556 1.584 1.602 1.646 1.679 1.723 1.812 1.865 + 2.236 2.298 2.306 2.314 2.443 2.448 2.464 2.539 + 2.581 2.627 2.661 2.780 2.800 2.820 2.836 2.848 + 2.894 2.916 2.956 2.982 3.009 3.022 3.043 3.086 + 3.103 3.119 3.151 3.161 3.205 3.242 3.291 3.298 + 3.311 3.328 3.401 3.415 3.425 3.433 3.474 3.494 + 3.500 3.526 3.552 3.591 3.621 3.675 3.715 3.751 + 3.768 3.799 3.807 3.836 3.850 3.877 3.897 3.958 + 3.964 3.982 3.992 4.019 4.043 4.051 4.073 4.115 + 4.139 4.183 4.222 4.243 4.264 4.297 4.320 4.369 + 4.401 4.423 4.495 4.636 4.695 4.777 4.785 4.813 + 4.825 4.858 4.917 4.948 4.996 5.023 5.088 5.144 + 5.224 5.280 5.295 5.303 5.347 5.381 5.387 5.451 + 5.488 5.555 5.646 5.708 5.800 5.823 5.858 5.893 + 5.925 6.094 6.131 6.751 11.804 12.955 13.403 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.298733 0.000000 + 2 C -0.133141 0.000000 + 3 N -0.414798 0.000000 + 4 H 0.092262 0.000000 + 5 H 0.100617 0.000000 + 6 H 0.112509 0.000000 + 7 H 0.091421 0.000000 + 8 H 0.108056 0.000000 + 9 H 0.171751 0.000000 + 10 H 0.170055 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6713 Y 1.1879 Z -0.0470 + Tot 1.3653 + Quadrupole Moments (Debye-Ang) + XX -18.9176 XY -0.4418 YY -23.4199 + XZ 0.1989 YZ 0.2503 ZZ -19.3641 + Octopole Moments (Debye-Ang^2) + XXX -14.7698 XXY 2.1329 XYY -0.4942 + YYY 10.4612 XXZ 0.4644 XYZ -0.2156 + YYZ -0.8008 XZZ -5.3804 YZZ 1.9260 + ZZZ -1.1127 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.1719 XXXY -2.1613 XXYY -40.3559 + XYYY -10.2461 YYYY -65.9573 XXXZ 10.6339 + XXYZ -1.2545 XYYZ 4.9806 YYYZ -3.3373 + XXZZ -33.8356 XYZZ -1.6121 YYZZ -18.3999 + XZZZ 11.0878 YZZZ -1.7658 ZZZZ -44.5841 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002583 -0.0029151 0.0028418 -0.0000547 -0.0000576 0.0000534 + 2 -0.0000672 0.0015947 -0.0021943 0.0000494 0.0000559 -0.0000119 + 3 -0.0000825 0.0037077 -0.0022012 -0.0000669 -0.0000617 -0.0000837 + 7 8 9 10 + 1 0.0014425 0.0002134 0.0000359 -0.0018179 + 2 -0.0009664 -0.0001416 -0.0000906 0.0017720 + 3 -0.0025046 -0.0000347 -0.0000090 0.0013366 + Max gradient component = 3.708E-03 + RMS gradient = 1.417E-03 + Gradient time: CPU 6.01 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3186084238 -0.1926302586 -0.2701268435 + 2 C 0.0114483002 0.3747853280 0.2651572089 + 3 N -1.0683427549 -0.6075244905 0.1173926916 + 4 H 2.1346487804 0.5195184494 -0.1489951450 + 5 H 1.2250635715 -0.4239755453 -1.3317208908 + 6 H 1.5709274679 -1.1144546693 0.2504966655 + 7 H -0.1954851853 1.3149372843 -0.2575999988 + 8 H 0.1236049794 0.6077040683 1.3236288807 + 9 H -1.7773562102 -0.4523618944 0.8216908385 + 10 H -1.5391205197 -0.4776007390 -0.7695656666 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151121108 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 30.000 30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014148 0.044954 0.055488 0.077141 0.083052 0.084094 + 0.092260 0.132795 0.159678 0.160049 0.160331 0.162665 + 0.164061 0.231963 0.330950 0.339290 0.345404 0.348118 + 0.348276 0.349608 0.355730 0.456849 0.467273 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000585 + Step Taken. Stepsize is 0.010296 + + Maximum Tolerance Cnvgd? + Gradient 0.000445 0.000300 NO + Displacement 0.004982 0.001200 NO + Energy change -0.000020 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.010681 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3190575460 -0.1925701118 -0.2703497113 + 2 C 0.0123532962 0.3749034169 0.2639150757 + 3 N -1.0679703810 -0.6082375884 0.1165127694 + 4 H 2.1357882955 0.5187325949 -0.1487351981 + 5 H 1.2264810974 -0.4247790744 -1.3317833733 + 6 H 1.5698617708 -1.1141777718 0.2513529874 + 7 H -0.1981576529 1.3152447963 -0.2565189060 + 8 H 0.1226859810 0.6080917359 1.3226361011 + 9 H -1.7754429243 -0.4530849773 0.8225441474 + 10 H -1.5406601755 -0.4757254875 -0.7692161516 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9352382842 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521493 + N ( 3) 2.453639 1.468126 + H ( 4) 1.089858 2.167935 3.406536 + H ( 5) 1.090474 2.158669 2.719508 1.765406 + H ( 6) 1.088318 2.154844 2.689297 1.773905 1.760540 + H ( 7) 2.139074 1.095175 2.143714 2.468472 2.492684 3.047281 + H ( 8) 2.147084 1.089697 2.086110 2.495095 3.054690 2.491621 + H ( 9) 3.292145 2.047888 1.011469 4.145545 3.695061 3.457509 + H ( 10) 2.916681 2.050068 1.012675 3.858784 2.824208 3.335345 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.759755 + H ( 9) 2.603689 2.231386 + H ( 10) 2.296246 2.883960 1.609142 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000005 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17705 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.19E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0831673307 3.48E-02 + 2 -134.9331537541 1.34E-02 + 3 -135.0978814827 4.04E-03 + 4 -135.1193365531 2.96E-03 + 5 -135.1508249915 2.81E-04 + 6 -135.1511047839 6.72E-05 + 7 -135.1511232469 1.41E-05 + 8 -135.1511241098 2.01E-06 + 9 -135.1511241269 8.17E-07 + 10 -135.1511241298 2.16E-07 + 11 -135.1511241300 3.29E-08 + 12 -135.1511241299 5.06E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.92 s wall 25.92 s + SCF energy in the final basis set = -135.1511241299 + Total energy in the final basis set = -135.1511241299 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.516 -0.983 -0.823 -0.683 -0.564 -0.530 + -0.480 -0.433 -0.426 -0.397 -0.306 + -- Virtual -- + 0.066 0.103 0.108 0.128 0.152 0.167 0.175 0.226 + 0.244 0.295 0.311 0.351 0.369 0.372 0.445 0.459 + 0.485 0.500 0.504 0.508 0.526 0.536 0.551 0.573 + 0.590 0.618 0.639 0.665 0.730 0.802 0.849 0.871 + 0.894 0.957 0.975 1.011 1.023 1.045 1.090 1.126 + 1.130 1.150 1.175 1.195 1.205 1.224 1.253 1.274 + 1.316 1.325 1.371 1.397 1.418 1.429 1.466 1.523 + 1.556 1.585 1.602 1.646 1.679 1.723 1.812 1.864 + 2.236 2.298 2.306 2.314 2.443 2.448 2.464 2.540 + 2.581 2.628 2.661 2.780 2.800 2.820 2.836 2.847 + 2.894 2.916 2.956 2.983 3.009 3.022 3.043 3.086 + 3.102 3.119 3.151 3.161 3.206 3.242 3.290 3.298 + 3.311 3.328 3.401 3.415 3.424 3.433 3.475 3.494 + 3.500 3.526 3.553 3.590 3.620 3.676 3.715 3.750 + 3.768 3.798 3.808 3.836 3.850 3.877 3.897 3.959 + 3.964 3.982 3.994 4.019 4.043 4.050 4.073 4.116 + 4.139 4.183 4.222 4.242 4.264 4.297 4.320 4.369 + 4.402 4.423 4.494 4.635 4.695 4.778 4.785 4.813 + 4.826 4.859 4.916 4.948 4.995 5.023 5.089 5.144 + 5.224 5.281 5.295 5.303 5.348 5.380 5.386 5.450 + 5.488 5.555 5.645 5.707 5.801 5.823 5.857 5.893 + 5.923 6.094 6.130 6.751 11.801 12.948 13.406 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.516 -0.983 -0.823 -0.683 -0.564 -0.530 + -0.480 -0.433 -0.426 -0.397 -0.306 + -- Virtual -- + 0.066 0.103 0.108 0.128 0.152 0.167 0.175 0.226 + 0.244 0.295 0.311 0.351 0.369 0.372 0.445 0.459 + 0.485 0.500 0.504 0.508 0.526 0.536 0.551 0.573 + 0.590 0.618 0.639 0.665 0.730 0.802 0.849 0.871 + 0.894 0.957 0.975 1.011 1.023 1.045 1.090 1.126 + 1.130 1.150 1.175 1.195 1.205 1.224 1.253 1.274 + 1.316 1.325 1.371 1.397 1.418 1.429 1.466 1.523 + 1.556 1.585 1.602 1.646 1.679 1.723 1.812 1.864 + 2.236 2.298 2.306 2.314 2.443 2.448 2.464 2.540 + 2.581 2.628 2.661 2.780 2.800 2.820 2.836 2.847 + 2.894 2.916 2.956 2.983 3.009 3.022 3.043 3.086 + 3.102 3.119 3.151 3.161 3.206 3.242 3.290 3.298 + 3.311 3.328 3.401 3.415 3.424 3.433 3.475 3.494 + 3.500 3.526 3.553 3.590 3.620 3.676 3.715 3.750 + 3.768 3.798 3.808 3.836 3.850 3.877 3.897 3.959 + 3.964 3.982 3.994 4.019 4.043 4.050 4.073 4.116 + 4.139 4.183 4.222 4.242 4.264 4.297 4.320 4.369 + 4.402 4.423 4.494 4.635 4.695 4.778 4.785 4.813 + 4.826 4.859 4.916 4.948 4.995 5.023 5.089 5.144 + 5.224 5.281 5.295 5.303 5.348 5.380 5.386 5.450 + 5.488 5.555 5.645 5.707 5.801 5.823 5.857 5.893 + 5.923 6.094 6.130 6.751 11.801 12.948 13.406 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.298440 0.000000 + 2 C -0.133323 0.000000 + 3 N -0.414957 0.000000 + 4 H 0.092263 0.000000 + 5 H 0.100658 0.000000 + 6 H 0.112551 0.000000 + 7 H 0.091651 0.000000 + 8 H 0.107893 0.000000 + 9 H 0.171702 0.000000 + 10 H 0.170002 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6691 Y 1.1922 Z -0.0437 + Tot 1.3678 + Quadrupole Moments (Debye-Ang) + XX -18.9164 XY -0.4523 YY -23.4218 + XZ 0.1949 YZ 0.2450 ZZ -19.3649 + Octopole Moments (Debye-Ang^2) + XXX -14.7643 XXY 2.1468 XYY -0.4998 + YYY 10.4862 XXZ 0.4660 XYZ -0.2068 + YYZ -0.7795 XZZ -5.3861 YZZ 1.9261 + ZZZ -1.0839 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.2100 XXXY -2.1774 XXYY -40.3733 + XYYY -10.2670 YYYY -65.9831 XXXZ 10.6388 + XXYZ -1.2618 XYYZ 4.9669 YYYZ -3.3427 + XXZZ -33.8310 XYZZ -1.6201 YYZZ -18.3977 + XZZZ 11.0599 YZZZ -1.7721 ZZZZ -44.5561 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000640 -0.0020067 0.0026774 -0.0000221 -0.0000389 0.0000113 + 2 -0.0000907 0.0016710 -0.0024635 0.0000317 0.0000444 0.0000128 + 3 -0.0000249 0.0032169 -0.0021735 -0.0000547 -0.0000379 -0.0000565 + 7 8 9 10 + 1 0.0011414 0.0000253 -0.0000028 -0.0018489 + 2 -0.0009791 -0.0000413 -0.0000171 0.0018317 + 3 -0.0021955 -0.0000057 0.0000671 0.0012648 + Max gradient component = 3.217E-03 + RMS gradient = 1.299E-03 + Gradient time: CPU 5.93 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3190575460 -0.1925701118 -0.2703497113 + 2 C 0.0123532962 0.3749034169 0.2639150757 + 3 N -1.0679703810 -0.6082375884 0.1165127694 + 4 H 2.1357882955 0.5187325949 -0.1487351981 + 5 H 1.2264810974 -0.4247790744 -1.3317833733 + 6 H 1.5698617708 -1.1141777718 0.2513529874 + 7 H -0.1981576529 1.3152447963 -0.2565189060 + 8 H 0.1226859810 0.6080917359 1.3226361011 + 9 H -1.7754429243 -0.4530849773 0.8225441474 + 10 H -1.5406601755 -0.4757254875 -0.7692161516 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151124130 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 30.000 30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014146 0.044662 0.053918 0.077266 0.082800 0.084045 + 0.095502 0.133355 0.159161 0.160010 0.160074 0.162553 + 0.164043 0.231943 0.329602 0.333482 0.344995 0.348099 + 0.348283 0.349497 0.353104 0.457009 0.467855 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.000820 + + Maximum Tolerance Cnvgd? + Gradient 0.000074 0.000300 YES + Displacement 0.000338 0.001200 YES + Energy change -0.000003 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521493 + N ( 3) 2.453639 1.468126 + H ( 4) 1.089858 2.167935 3.406536 + H ( 5) 1.090474 2.158669 2.719508 1.765406 + H ( 6) 1.088318 2.154844 2.689297 1.773905 1.760540 + H ( 7) 2.139074 1.095175 2.143714 2.468472 2.492684 3.047281 + H ( 8) 2.147084 1.089697 2.086110 2.495095 3.054690 2.491621 + H ( 9) 3.292145 2.047888 1.011469 4.145545 3.695061 3.457509 + H ( 10) 2.916681 2.050068 1.012675 3.858784 2.824208 3.335345 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.759755 + H ( 9) 2.603689 2.231386 + H ( 10) 2.296246 2.883960 1.609142 + + Final energy is -135.151124129918 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3190575460 -0.1925701118 -0.2703497113 + 2 C 0.0123532962 0.3749034169 0.2639150757 + 3 N -1.0679703810 -0.6082375884 0.1165127694 + 4 H 2.1357882955 0.5187325949 -0.1487351981 + 5 H 1.2264810974 -0.4247790744 -1.3317833733 + 6 H 1.5698617708 -1.1141777718 0.2513529874 + 7 H -0.1981576529 1.3152447963 -0.2565189060 + 8 H 0.1226859810 0.6080917359 1.3226361011 + 9 H -1.7754429243 -0.4530849773 0.8225441474 + 10 H -1.5406601755 -0.4757254875 -0.7692161516 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089697 +H 1 1.095175 2 107.302719 +N 1 1.468126 2 108.382285 3 121.962615 0 +H 4 1.011469 1 109.991961 2 -32.989660 0 +H 4 1.012675 1 110.100318 2 -148.600031 0 +C 1 1.521493 2 109.512929 3 -117.662902 0 +H 7 1.088318 1 110.208072 2 -61.413692 0 +H 7 1.089858 1 111.161302 2 59.620525 0 +H 7 1.090474 1 110.383656 2 179.610304 0 +$end + +PES scan, value: 30.0000 energy: -135.1511241299 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521493 + N ( 3) 2.453639 1.468126 + H ( 4) 1.089858 2.167935 3.406536 + H ( 5) 1.090474 2.158669 2.719508 1.765406 + H ( 6) 1.088318 2.154844 2.689297 1.773905 1.760540 + H ( 7) 2.139074 1.095175 2.143714 2.468472 2.492684 3.047281 + H ( 8) 2.147084 1.089697 2.086110 2.495095 3.054690 2.491621 + H ( 9) 3.292145 2.047888 1.011469 4.145545 3.695061 3.457509 + H ( 10) 2.916681 2.050068 1.012675 3.858784 2.824208 3.335345 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.759755 + H ( 9) 2.603689 2.231386 + H ( 10) 2.296246 2.883960 1.609142 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000005 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0831673302 3.48E-02 + 2 -134.9331537536 1.34E-02 + 3 -135.0978814823 4.04E-03 + 4 -135.1193365526 2.96E-03 + 5 -135.1508249910 2.81E-04 + 6 -135.1511047834 6.72E-05 + 7 -135.1511232464 1.41E-05 + 8 -135.1511241093 2.01E-06 + 9 -135.1511241264 8.17E-07 + 10 -135.1511241293 2.16E-07 + 11 -135.1511241296 3.29E-08 + 12 -135.1511241294 5.06E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.85 s wall 24.54 s + SCF energy in the final basis set = -135.1511241294 + Total energy in the final basis set = -135.1511241294 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.516 -0.983 -0.823 -0.683 -0.564 -0.530 + -0.480 -0.433 -0.426 -0.397 -0.306 + -- Virtual -- + 0.066 0.103 0.108 0.128 0.152 0.167 0.175 0.226 + 0.244 0.295 0.311 0.351 0.369 0.372 0.445 0.459 + 0.485 0.500 0.504 0.508 0.526 0.536 0.551 0.573 + 0.590 0.618 0.639 0.665 0.730 0.802 0.849 0.871 + 0.894 0.957 0.975 1.011 1.023 1.045 1.090 1.126 + 1.130 1.150 1.175 1.195 1.205 1.224 1.253 1.274 + 1.316 1.325 1.371 1.397 1.418 1.429 1.466 1.523 + 1.556 1.585 1.602 1.646 1.679 1.723 1.812 1.864 + 2.236 2.298 2.306 2.314 2.443 2.448 2.464 2.540 + 2.581 2.628 2.661 2.780 2.800 2.820 2.836 2.847 + 2.894 2.916 2.956 2.983 3.009 3.022 3.043 3.086 + 3.102 3.119 3.151 3.161 3.206 3.242 3.290 3.298 + 3.311 3.328 3.401 3.415 3.424 3.433 3.475 3.494 + 3.500 3.526 3.553 3.590 3.620 3.676 3.715 3.750 + 3.768 3.798 3.808 3.836 3.850 3.877 3.897 3.959 + 3.964 3.982 3.994 4.019 4.043 4.050 4.073 4.116 + 4.139 4.183 4.222 4.242 4.264 4.297 4.320 4.369 + 4.402 4.423 4.494 4.635 4.695 4.778 4.785 4.813 + 4.826 4.859 4.916 4.948 4.995 5.023 5.089 5.144 + 5.224 5.281 5.295 5.303 5.348 5.380 5.386 5.450 + 5.488 5.555 5.645 5.707 5.801 5.823 5.857 5.893 + 5.923 6.094 6.130 6.751 11.801 12.948 13.406 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.516 -0.983 -0.823 -0.683 -0.564 -0.530 + -0.480 -0.433 -0.426 -0.397 -0.306 + -- Virtual -- + 0.066 0.103 0.108 0.128 0.152 0.167 0.175 0.226 + 0.244 0.295 0.311 0.351 0.369 0.372 0.445 0.459 + 0.485 0.500 0.504 0.508 0.526 0.536 0.551 0.573 + 0.590 0.618 0.639 0.665 0.730 0.802 0.849 0.871 + 0.894 0.957 0.975 1.011 1.023 1.045 1.090 1.126 + 1.130 1.150 1.175 1.195 1.205 1.224 1.253 1.274 + 1.316 1.325 1.371 1.397 1.418 1.429 1.466 1.523 + 1.556 1.585 1.602 1.646 1.679 1.723 1.812 1.864 + 2.236 2.298 2.306 2.314 2.443 2.448 2.464 2.540 + 2.581 2.628 2.661 2.780 2.800 2.820 2.836 2.847 + 2.894 2.916 2.956 2.983 3.009 3.022 3.043 3.086 + 3.102 3.119 3.151 3.161 3.206 3.242 3.290 3.298 + 3.311 3.328 3.401 3.415 3.424 3.433 3.475 3.494 + 3.500 3.526 3.553 3.590 3.620 3.676 3.715 3.750 + 3.768 3.798 3.808 3.836 3.850 3.877 3.897 3.959 + 3.964 3.982 3.994 4.019 4.043 4.050 4.073 4.116 + 4.139 4.183 4.222 4.242 4.264 4.297 4.320 4.369 + 4.402 4.423 4.494 4.635 4.695 4.778 4.785 4.813 + 4.826 4.859 4.916 4.948 4.995 5.023 5.089 5.144 + 5.224 5.281 5.295 5.303 5.348 5.380 5.386 5.450 + 5.488 5.555 5.645 5.707 5.801 5.823 5.857 5.893 + 5.923 6.094 6.130 6.751 11.801 12.948 13.406 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.298440 0.000000 + 2 C -0.133323 0.000000 + 3 N -0.414957 0.000000 + 4 H 0.092263 0.000000 + 5 H 0.100658 0.000000 + 6 H 0.112551 0.000000 + 7 H 0.091651 0.000000 + 8 H 0.107893 0.000000 + 9 H 0.171702 0.000000 + 10 H 0.170002 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6691 Y 1.1922 Z -0.0437 + Tot 1.3678 + Quadrupole Moments (Debye-Ang) + XX -18.9164 XY -0.4523 YY -23.4218 + XZ 0.1949 YZ 0.2450 ZZ -19.3649 + Octopole Moments (Debye-Ang^2) + XXX -14.7643 XXY 2.1468 XYY -0.4998 + YYY 10.4862 XXZ 0.4660 XYZ -0.2068 + YYZ -0.7795 XZZ -5.3861 YZZ 1.9261 + ZZZ -1.0839 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.2100 XXXY -2.1774 XXYY -40.3733 + XYYY -10.2670 YYYY -65.9831 XXXZ 10.6388 + XXYZ -1.2618 XYYZ 4.9669 YYYZ -3.3427 + XXZZ -33.8310 XYZZ -1.6201 YYZZ -18.3977 + XZZZ 11.0599 YZZZ -1.7721 ZZZZ -44.5561 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000640 -0.0020067 0.0026774 -0.0000221 -0.0000389 0.0000113 + 2 -0.0000907 0.0016710 -0.0024635 0.0000317 0.0000444 0.0000128 + 3 -0.0000249 0.0032169 -0.0021735 -0.0000547 -0.0000379 -0.0000565 + 7 8 9 10 + 1 0.0011414 0.0000253 -0.0000028 -0.0018489 + 2 -0.0009791 -0.0000413 -0.0000171 0.0018317 + 3 -0.0021955 -0.0000057 0.0000671 0.0012648 + Max gradient component = 3.217E-03 + RMS gradient = 1.299E-03 + Gradient time: CPU 6.06 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3190575460 -0.1925701118 -0.2703497113 + 2 C 0.0123532962 0.3749034169 0.2639150757 + 3 N -1.0679703810 -0.6082375884 0.1165127694 + 4 H 2.1357882955 0.5187325949 -0.1487351981 + 5 H 1.2264810974 -0.4247790744 -1.3317833733 + 6 H 1.5698617708 -1.1141777718 0.2513529874 + 7 H -0.1981576529 1.3152447963 -0.2565189060 + 8 H 0.1226859810 0.6080917359 1.3226361011 + 9 H -1.7754429243 -0.4530849773 0.8225441474 + 10 H -1.5406601755 -0.4757254875 -0.7692161516 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151124129 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 30.000 40.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.057027 0.073354 0.080970 0.082980 + 0.083998 0.100549 0.133153 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218894 0.302232 0.342214 0.347580 + 0.348290 0.348476 0.350077 0.359655 0.455275 0.457274 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01480129 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01521929 + Step Taken. Stepsize is 0.171954 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171953 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.183094 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3303265749 -0.1970968690 -0.2770875023 + 2 C 0.0226701541 0.3745329438 0.2500656232 + 3 N -1.0833921808 -0.5829678922 0.1253404550 + 4 H 2.1498278063 0.5093815829 -0.1463484260 + 5 H 1.2444483762 -0.4243365096 -1.3401570854 + 6 H 1.5725838890 -1.1222391722 0.2424294472 + 7 H -0.2352824391 1.3321691619 -0.2144980027 + 8 H 0.1181903753 0.6073725804 1.3103366267 + 9 H -1.7885932483 -0.4265602361 0.8333085017 + 10 H -1.5267824546 -0.5218580569 -0.7830318968 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7603569728 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521386 + N ( 3) 2.477273 1.468243 + H ( 4) 1.089856 2.167978 3.423559 + H ( 5) 1.090472 2.158644 2.755302 1.765424 + H ( 6) 1.088336 2.154673 2.712698 1.773850 1.760489 + H ( 7) 2.189453 1.095183 2.121917 2.523960 2.557738 3.082415 + H ( 8) 2.153221 1.089731 2.065170 2.501816 3.059084 2.499449 + H ( 9) 3.318628 2.064606 1.011430 4.164958 3.731394 3.482904 + H ( 10) 2.919678 2.066788 1.012655 3.871212 2.828360 3.319352 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.724933 + H ( 9) 2.569786 2.220900 + H ( 10) 2.329940 2.891935 1.640178 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000004 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17704 function pairs ( 22175 Cartesian) + Smallest overlap matrix eigenvalue = 8.52E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0770968122 3.48E-02 + 2 -134.9336213039 1.34E-02 + 3 -135.0980404155 4.03E-03 + 4 -135.1192883567 2.95E-03 + 5 -135.1505447948 2.76E-04 + 6 -135.1508158008 6.60E-05 + 7 -135.1508337012 1.38E-05 + 8 -135.1508345282 2.12E-06 + 9 -135.1508345464 8.73E-07 + 10 -135.1508345497 2.05E-07 + 11 -135.1508345499 3.15E-08 + 12 -135.1508345498 4.67E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.81 s wall 24.88 s + SCF energy in the final basis set = -135.1508345498 + Total energy in the final basis set = -135.1508345498 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.518 -0.980 -0.822 -0.685 -0.564 -0.528 + -0.482 -0.437 -0.427 -0.395 -0.301 + -- Virtual -- + 0.066 0.104 0.109 0.127 0.152 0.167 0.174 0.227 + 0.246 0.296 0.307 0.350 0.369 0.375 0.446 0.458 + 0.484 0.500 0.506 0.508 0.527 0.539 0.550 0.578 + 0.589 0.620 0.639 0.665 0.736 0.796 0.844 0.866 + 0.895 0.955 0.973 1.015 1.023 1.043 1.085 1.124 + 1.130 1.150 1.176 1.198 1.207 1.218 1.256 1.279 + 1.319 1.328 1.372 1.405 1.416 1.430 1.460 1.521 + 1.556 1.586 1.600 1.653 1.681 1.722 1.817 1.860 + 2.238 2.288 2.311 2.315 2.433 2.441 2.481 2.537 + 2.570 2.632 2.663 2.770 2.803 2.815 2.831 2.848 + 2.888 2.923 2.956 2.972 3.000 3.032 3.056 3.085 + 3.089 3.117 3.148 3.166 3.210 3.256 3.287 3.293 + 3.303 3.323 3.402 3.418 3.422 3.439 3.479 3.501 + 3.508 3.525 3.547 3.589 3.605 3.676 3.725 3.747 + 3.768 3.774 3.807 3.825 3.864 3.885 3.897 3.962 + 3.966 3.985 3.999 4.031 4.039 4.059 4.077 4.117 + 4.146 4.191 4.216 4.227 4.275 4.295 4.322 4.350 + 4.370 4.419 4.480 4.643 4.685 4.768 4.778 4.810 + 4.832 4.890 4.899 4.959 5.003 5.026 5.082 5.141 + 5.219 5.279 5.286 5.303 5.344 5.360 5.389 5.438 + 5.485 5.520 5.664 5.720 5.799 5.808 5.858 5.890 + 5.957 6.094 6.133 6.725 11.823 12.926 13.393 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.518 -0.980 -0.822 -0.685 -0.564 -0.528 + -0.482 -0.437 -0.427 -0.395 -0.301 + -- Virtual -- + 0.066 0.104 0.109 0.127 0.152 0.167 0.174 0.227 + 0.246 0.296 0.307 0.350 0.369 0.375 0.446 0.458 + 0.484 0.500 0.506 0.508 0.527 0.539 0.550 0.578 + 0.589 0.620 0.639 0.665 0.736 0.796 0.844 0.866 + 0.895 0.955 0.973 1.015 1.023 1.043 1.085 1.124 + 1.130 1.150 1.176 1.198 1.207 1.218 1.256 1.279 + 1.319 1.328 1.372 1.405 1.416 1.430 1.460 1.521 + 1.556 1.586 1.600 1.653 1.681 1.722 1.817 1.860 + 2.238 2.288 2.311 2.315 2.433 2.441 2.481 2.537 + 2.570 2.632 2.663 2.770 2.803 2.815 2.831 2.848 + 2.888 2.923 2.956 2.972 3.000 3.032 3.056 3.085 + 3.089 3.117 3.148 3.166 3.210 3.256 3.287 3.293 + 3.303 3.323 3.402 3.418 3.422 3.439 3.479 3.501 + 3.508 3.525 3.547 3.589 3.605 3.676 3.725 3.747 + 3.768 3.774 3.807 3.825 3.864 3.885 3.897 3.962 + 3.966 3.985 3.999 4.031 4.039 4.059 4.077 4.117 + 4.146 4.191 4.216 4.227 4.275 4.295 4.322 4.350 + 4.370 4.419 4.480 4.643 4.685 4.768 4.778 4.810 + 4.832 4.890 4.899 4.959 5.003 5.026 5.082 5.141 + 5.219 5.279 5.286 5.303 5.344 5.360 5.389 5.438 + 5.485 5.520 5.664 5.720 5.799 5.808 5.858 5.890 + 5.957 6.094 6.133 6.725 11.823 12.926 13.393 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.299844 0.000000 + 2 C -0.126692 0.000000 + 3 N -0.431930 0.000000 + 4 H 0.094281 0.000000 + 5 H 0.100364 0.000000 + 6 H 0.114229 0.000000 + 7 H 0.091925 0.000000 + 8 H 0.105714 0.000000 + 9 H 0.176867 0.000000 + 10 H 0.175086 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6045 Y 1.0986 Z -0.0783 + Tot 1.2563 + Quadrupole Moments (Debye-Ang) + XX -18.8739 XY -0.4368 YY -23.2736 + XZ 0.1653 YZ 0.4451 ZZ -19.3653 + Octopole Moments (Debye-Ang^2) + XXX -14.3997 XXY 1.9455 XYY -0.6677 + YYY 10.0086 XXZ 0.6176 XYZ -0.4038 + YYZ -0.7949 XZZ -5.5395 YZZ 1.7214 + ZZZ -1.0691 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.2967 XXXY -1.4457 XXYY -40.4644 + XYYY -9.8186 YYYY -64.8769 XXXZ 10.7812 + XXYZ -1.0843 XYYZ 5.3239 YYYZ -3.2063 + XXZZ -34.0134 XYZZ -1.3697 YYZZ -18.3078 + XZZZ 11.4218 YZZZ -1.7888 ZZZZ -44.5333 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0033755 0.0088606 -0.0035475 0.0004367 -0.0004612 0.0006389 + 2 -0.0020352 -0.0020442 0.0040927 -0.0000008 0.0000794 -0.0002382 + 3 0.0020723 -0.0052503 -0.0004202 -0.0000261 0.0001273 -0.0003545 + 7 8 9 10 + 1 -0.0055259 -0.0029687 -0.0004342 -0.0003740 + 2 -0.0000346 0.0018845 -0.0015178 -0.0001858 + 3 0.0037097 -0.0012761 0.0033211 -0.0019032 + Max gradient component = 8.861E-03 + RMS gradient = 2.806E-03 + Gradient time: CPU 5.94 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3303265749 -0.1970968690 -0.2770875023 + 2 C 0.0226701541 0.3745329438 0.2500656232 + 3 N -1.0833921808 -0.5829678922 0.1253404550 + 4 H 2.1498278063 0.5093815829 -0.1463484260 + 5 H 1.2444483762 -0.4243365096 -1.3401570854 + 6 H 1.5725838890 -1.1222391722 0.2424294472 + 7 H -0.2352824391 1.3321691619 -0.2144980027 + 8 H 0.1181903753 0.6073725804 1.3103366267 + 9 H -1.7885932483 -0.4265602361 0.8333085017 + 10 H -1.5267824546 -0.5218580569 -0.7830318968 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150834550 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 39.852 40.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.962774 0.045000 0.061962 0.073492 0.082090 0.083042 + 0.084007 0.114832 0.140843 0.159999 0.161835 0.225713 + 0.308480 0.342253 0.347583 0.348302 0.349070 0.350108 + 0.361293 0.455848 0.461065 1.043101 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003130 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00074901 + Step Taken. Stepsize is 0.076836 + + Maximum Tolerance Cnvgd? + Gradient 0.005836 0.000300 NO + Displacement 0.030175 0.001200 NO + Energy change 0.000290 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.098126 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3182918197 -0.1940777677 -0.2781299853 + 2 C 0.0198326791 0.3786833153 0.2575616474 + 3 N -1.0763605678 -0.5872124901 0.1297632180 + 4 H 2.1399091504 0.5095488104 -0.1481461312 + 5 H 1.2294624283 -0.4190344503 -1.3415683635 + 6 H 1.5564128182 -1.1206834005 0.2402791685 + 7 H -0.2132131346 1.3389553102 -0.2154026704 + 8 H 0.1275703496 0.6080891109 1.3186303828 + 9 H -1.7924091104 -0.4228739125 0.8220868476 + 10 H -1.5054995794 -0.5429969929 -0.7847163733 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9430171183 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516910 + N ( 3) 2.460750 1.466604 + H ( 4) 1.089514 2.162510 3.409474 + H ( 5) 1.090595 2.157956 2.740423 1.765060 + H ( 6) 1.088140 2.146969 2.688550 1.774542 1.761093 + H ( 7) 2.167864 1.095503 2.138758 2.495921 2.537733 3.064155 + H ( 8) 2.147308 1.090918 2.071618 2.492118 3.057091 2.488591 + H ( 9) 3.307459 2.060438 1.009477 4.156187 3.716601 3.469877 + H ( 10) 2.890013 2.064577 1.011132 3.847347 2.793827 3.280190 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.733077 + H ( 9) 2.583464 2.235120 + H ( 10) 2.352842 2.901032 1.636632 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000004 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17704 function pairs ( 22175 Cartesian) + Smallest overlap matrix eigenvalue = 8.38E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0871594127 3.49E-02 + 2 -134.9345479910 1.34E-02 + 3 -135.0984545319 4.03E-03 + 4 -135.1197833034 2.96E-03 + 5 -135.1510796991 2.74E-04 + 6 -135.1513453754 6.61E-05 + 7 -135.1513632565 1.38E-05 + 8 -135.1513640825 2.05E-06 + 9 -135.1513641001 8.30E-07 + 10 -135.1513641030 2.10E-07 + 11 -135.1513641033 3.20E-08 + 12 -135.1513641031 4.78E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.83 s wall 25.20 s + SCF energy in the final basis set = -135.1513641031 + Total energy in the final basis set = -135.1513641031 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.517 -0.981 -0.823 -0.685 -0.565 -0.530 + -0.483 -0.434 -0.427 -0.396 -0.301 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.152 0.168 0.173 0.227 + 0.246 0.295 0.309 0.350 0.370 0.375 0.446 0.459 + 0.483 0.499 0.508 0.509 0.528 0.539 0.551 0.577 + 0.589 0.620 0.639 0.670 0.739 0.795 0.847 0.866 + 0.894 0.955 0.973 1.013 1.022 1.042 1.087 1.126 + 1.132 1.152 1.178 1.198 1.206 1.219 1.255 1.278 + 1.319 1.327 1.373 1.408 1.417 1.428 1.463 1.522 + 1.556 1.584 1.601 1.655 1.679 1.722 1.818 1.865 + 2.238 2.294 2.310 2.318 2.439 2.446 2.479 2.543 + 2.572 2.632 2.664 2.773 2.803 2.817 2.833 2.850 + 2.889 2.923 2.957 2.975 3.003 3.031 3.054 3.084 + 3.091 3.117 3.149 3.164 3.209 3.259 3.288 3.299 + 3.305 3.323 3.403 3.419 3.425 3.437 3.480 3.496 + 3.510 3.525 3.550 3.595 3.612 3.676 3.726 3.754 + 3.771 3.779 3.812 3.823 3.866 3.888 3.898 3.959 + 3.965 3.984 3.996 4.029 4.038 4.062 4.081 4.119 + 4.150 4.191 4.217 4.233 4.278 4.303 4.325 4.356 + 4.376 4.420 4.485 4.637 4.685 4.772 4.782 4.813 + 4.830 4.882 4.909 4.955 5.003 5.030 5.076 5.139 + 5.222 5.285 5.290 5.304 5.350 5.370 5.393 5.448 + 5.486 5.529 5.668 5.722 5.801 5.816 5.863 5.896 + 5.959 6.099 6.132 6.731 11.864 12.959 13.431 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.517 -0.981 -0.823 -0.685 -0.565 -0.530 + -0.483 -0.434 -0.427 -0.396 -0.301 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.152 0.168 0.173 0.227 + 0.246 0.295 0.309 0.350 0.370 0.375 0.446 0.459 + 0.483 0.499 0.508 0.509 0.528 0.539 0.551 0.577 + 0.589 0.620 0.639 0.670 0.739 0.795 0.847 0.866 + 0.894 0.955 0.973 1.013 1.022 1.042 1.087 1.126 + 1.132 1.152 1.178 1.198 1.206 1.219 1.255 1.278 + 1.319 1.327 1.373 1.408 1.417 1.428 1.463 1.522 + 1.556 1.584 1.601 1.655 1.679 1.722 1.818 1.865 + 2.238 2.294 2.310 2.318 2.439 2.446 2.479 2.543 + 2.572 2.632 2.664 2.773 2.803 2.817 2.833 2.850 + 2.889 2.923 2.957 2.975 3.003 3.031 3.054 3.084 + 3.091 3.117 3.149 3.164 3.209 3.259 3.288 3.299 + 3.305 3.323 3.403 3.419 3.425 3.437 3.480 3.496 + 3.510 3.525 3.550 3.595 3.612 3.676 3.726 3.754 + 3.771 3.779 3.812 3.823 3.866 3.888 3.898 3.959 + 3.965 3.984 3.996 4.029 4.038 4.062 4.081 4.119 + 4.150 4.191 4.217 4.233 4.278 4.303 4.325 4.356 + 4.376 4.420 4.485 4.637 4.685 4.772 4.782 4.813 + 4.830 4.882 4.909 4.955 5.003 5.030 5.076 5.139 + 5.222 5.285 5.290 5.304 5.350 5.370 5.393 5.448 + 5.486 5.529 5.668 5.722 5.801 5.816 5.863 5.896 + 5.959 6.099 6.132 6.731 11.864 12.959 13.431 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.301490 0.000000 + 2 C -0.125236 0.000000 + 3 N -0.429589 0.000000 + 4 H 0.093652 0.000000 + 5 H 0.100452 0.000000 + 6 H 0.114031 0.000000 + 7 H 0.090744 0.000000 + 8 H 0.106240 0.000000 + 9 H 0.176159 0.000000 + 10 H 0.175038 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6191 Y 1.0864 Z -0.1050 + Tot 1.2548 + Quadrupole Moments (Debye-Ang) + XX -18.9232 XY -0.3545 YY -23.2538 + XZ 0.1909 YZ 0.5026 ZZ -19.3736 + Octopole Moments (Debye-Ang^2) + XXX -14.4096 XXY 1.8907 XYY -0.6810 + YYY 9.9419 XXZ 0.5971 XYZ -0.4731 + YYZ -0.9330 XZZ -5.4348 YZZ 1.7232 + ZZZ -1.2412 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.2072 XXXY -1.6092 XXYY -40.1185 + XYYY -9.8878 YYYY -65.2324 XXXZ 10.6526 + XXYZ -0.9930 XYYZ 5.3928 YYYZ -3.1906 + XXZZ -33.7659 XYZZ -1.4337 YYZZ -18.4035 + XZZZ 11.5301 YZZZ -1.7621 ZZZZ -44.7675 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003569 0.0062205 -0.0038754 -0.0001091 -0.0001594 -0.0000485 + 2 -0.0007342 -0.0017977 0.0022316 0.0000480 0.0000116 0.0000314 + 3 0.0015036 -0.0037234 -0.0013161 0.0000837 0.0000515 -0.0000350 + 7 8 9 10 + 1 -0.0020816 -0.0016397 0.0011566 0.0001797 + 2 0.0002891 0.0018645 -0.0015928 -0.0003514 + 3 0.0023234 -0.0004005 0.0019836 -0.0004708 + Max gradient component = 6.220E-03 + RMS gradient = 1.869E-03 + Gradient time: CPU 5.92 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3182918197 -0.1940777677 -0.2781299853 + 2 C 0.0198326791 0.3786833153 0.2575616474 + 3 N -1.0763605678 -0.5872124901 0.1297632180 + 4 H 2.1399091504 0.5095488104 -0.1481461312 + 5 H 1.2294624283 -0.4190344503 -1.3415683635 + 6 H 1.5564128182 -1.1206834005 0.2402791685 + 7 H -0.2132131346 1.3389553102 -0.2154026704 + 8 H 0.1275703496 0.6080891109 1.3186303828 + 9 H -1.7924091104 -0.4228739125 0.8220868476 + 10 H -1.5054995794 -0.5429969929 -0.7847163733 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151364103 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 40.000 40.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.952386 0.033910 0.045001 0.073398 0.079995 0.083099 + 0.084006 0.105230 0.133506 0.159884 0.160000 0.164180 + 0.229974 0.330585 0.342212 0.347576 0.348302 0.349759 + 0.351086 0.361609 0.455813 0.470001 1.058975 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000005 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00058767 + Step Taken. Stepsize is 0.127248 + + Maximum Tolerance Cnvgd? + Gradient 0.002227 0.000300 NO + Displacement 0.059895 0.001200 NO + Energy change -0.000530 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.124693 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3084923408 -0.1905017363 -0.2791316172 + 2 C 0.0136072498 0.3790869158 0.2718039136 + 3 N -1.0704638480 -0.5931303910 0.1414317583 + 4 H 2.1318527078 0.5124452219 -0.1554746275 + 5 H 1.2114302519 -0.4119710344 -1.3427226164 + 6 H 1.5531578113 -1.1188650721 0.2333639567 + 7 H -0.1953691172 1.3368318004 -0.2192377566 + 8 H 0.1369845332 0.6014900395 1.3330851216 + 9 H -1.8097432926 -0.4018850568 0.8009035795 + 10 H -1.4759517839 -0.5651031544 -0.7836639715 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0745842846 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518120 + N ( 3) 2.449166 1.461990 + H ( 4) 1.089655 2.165021 3.400777 + H ( 5) 1.090732 2.160382 2.728108 1.763882 + H ( 6) 1.088288 2.148384 2.677357 1.774051 1.760831 + H ( 7) 2.144279 1.096389 2.149564 2.469745 2.509903 3.048383 + H ( 8) 2.144510 1.091331 2.074870 2.490630 3.056384 2.484865 + H ( 9) 3.306743 2.052918 1.008966 4.157744 3.704420 3.485006 + H ( 10) 2.854472 2.055309 1.010449 3.817327 2.749185 3.242916 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749541 + H ( 9) 2.582640 2.253825 + H ( 10) 2.361319 2.905706 1.627548 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17714 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.28E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0938062622 3.50E-02 + 2 -134.9347451603 1.34E-02 + 3 -135.0986380079 4.03E-03 + 4 -135.1201170299 2.96E-03 + 5 -135.1514485723 2.72E-04 + 6 -135.1517108566 6.60E-05 + 7 -135.1517286441 1.38E-05 + 8 -135.1517294701 2.00E-06 + 9 -135.1517294870 7.89E-07 + 10 -135.1517294896 2.16E-07 + 11 -135.1517294899 3.23E-08 + 12 -135.1517294897 4.81E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 25.81 s + SCF energy in the final basis set = -135.1517294897 + Total energy in the final basis set = -135.1517294897 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.516 -0.983 -0.823 -0.684 -0.565 -0.532 + -0.484 -0.431 -0.427 -0.398 -0.303 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.151 0.169 0.172 0.226 + 0.246 0.296 0.310 0.350 0.371 0.375 0.444 0.460 + 0.482 0.499 0.508 0.510 0.527 0.540 0.550 0.578 + 0.588 0.618 0.640 0.675 0.742 0.793 0.849 0.865 + 0.893 0.954 0.972 1.011 1.020 1.042 1.090 1.126 + 1.133 1.153 1.180 1.197 1.205 1.219 1.252 1.280 + 1.321 1.326 1.373 1.409 1.417 1.425 1.466 1.523 + 1.556 1.581 1.603 1.657 1.676 1.724 1.818 1.870 + 2.237 2.297 2.313 2.319 2.442 2.448 2.475 2.544 + 2.577 2.631 2.664 2.776 2.803 2.821 2.835 2.854 + 2.891 2.921 2.958 2.977 3.004 3.027 3.051 3.082 + 3.096 3.116 3.149 3.161 3.205 3.260 3.291 3.307 + 3.310 3.324 3.398 3.417 3.431 3.434 3.479 3.490 + 3.509 3.525 3.547 3.601 3.621 3.674 3.724 3.762 + 3.768 3.785 3.811 3.823 3.865 3.890 3.898 3.951 + 3.965 3.980 3.990 4.022 4.038 4.066 4.084 4.118 + 4.156 4.187 4.218 4.243 4.278 4.308 4.329 4.360 + 4.388 4.416 4.492 4.634 4.687 4.772 4.786 4.816 + 4.826 4.868 4.921 4.953 5.001 5.031 5.070 5.137 + 5.221 5.283 5.295 5.305 5.347 5.383 5.391 5.456 + 5.487 5.539 5.664 5.723 5.802 5.820 5.866 5.899 + 5.957 6.101 6.134 6.741 11.905 12.995 13.430 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.516 -0.983 -0.823 -0.684 -0.565 -0.532 + -0.484 -0.431 -0.427 -0.398 -0.303 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.151 0.169 0.172 0.226 + 0.246 0.296 0.310 0.350 0.371 0.375 0.444 0.460 + 0.482 0.499 0.508 0.510 0.527 0.540 0.550 0.578 + 0.588 0.618 0.640 0.675 0.742 0.793 0.849 0.865 + 0.893 0.954 0.972 1.011 1.020 1.042 1.090 1.126 + 1.133 1.153 1.180 1.197 1.205 1.219 1.252 1.280 + 1.321 1.326 1.373 1.409 1.417 1.425 1.466 1.523 + 1.556 1.581 1.603 1.657 1.676 1.724 1.818 1.870 + 2.237 2.297 2.313 2.319 2.442 2.448 2.475 2.544 + 2.577 2.631 2.664 2.776 2.803 2.821 2.835 2.854 + 2.891 2.921 2.958 2.977 3.004 3.027 3.051 3.082 + 3.096 3.116 3.149 3.161 3.205 3.260 3.291 3.307 + 3.310 3.324 3.398 3.417 3.431 3.434 3.479 3.490 + 3.509 3.525 3.547 3.601 3.621 3.674 3.724 3.762 + 3.768 3.785 3.811 3.823 3.865 3.890 3.898 3.951 + 3.965 3.980 3.990 4.022 4.038 4.066 4.084 4.118 + 4.156 4.187 4.218 4.243 4.278 4.308 4.329 4.360 + 4.388 4.416 4.492 4.634 4.687 4.772 4.786 4.816 + 4.826 4.868 4.921 4.953 5.001 5.031 5.070 5.137 + 5.221 5.283 5.295 5.305 5.347 5.383 5.391 5.456 + 5.487 5.539 5.664 5.723 5.802 5.820 5.866 5.899 + 5.957 6.101 6.134 6.741 11.905 12.995 13.430 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.305724 0.000000 + 2 C -0.123628 0.000000 + 3 N -0.423779 0.000000 + 4 H 0.093867 0.000000 + 5 H 0.100755 0.000000 + 6 H 0.114087 0.000000 + 7 H 0.088826 0.000000 + 8 H 0.107507 0.000000 + 9 H 0.174534 0.000000 + 10 H 0.173554 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6301 Y 1.0930 Z -0.1596 + Tot 1.2717 + Quadrupole Moments (Debye-Ang) + XX -18.9296 XY -0.3424 YY -23.2832 + XZ 0.2369 YZ 0.5984 ZZ -19.4249 + Octopole Moments (Debye-Ang^2) + XXX -14.4217 XXY 1.9727 XYY -0.6132 + YYY 9.9261 XXZ 0.5218 XYZ -0.6084 + YYZ -1.2116 XZZ -5.2552 YZZ 1.8060 + ZZZ -1.6038 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.2311 XXXY -1.9640 XXYY -39.9179 + XYYY -9.9705 YYYY -65.4913 XXXZ 10.6024 + XXYZ -0.8274 XYYZ 5.5935 YYYZ -3.0847 + XXZZ -33.7779 XYZZ -1.5575 YYZZ -18.5536 + XZZZ 11.8950 YZZZ -1.6532 ZZZZ -45.2377 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009098 -0.0004207 -0.0014961 0.0000217 0.0002001 -0.0002506 + 2 0.0005234 -0.0016470 0.0012282 -0.0000219 -0.0000673 0.0000931 + 3 0.0003395 -0.0002797 -0.0015920 -0.0000157 0.0000268 0.0001057 + 7 8 9 10 + 1 0.0011262 -0.0002846 0.0018353 0.0001784 + 2 0.0000773 0.0009215 -0.0012402 0.0001329 + 3 -0.0003920 0.0003391 0.0005021 0.0009661 + Max gradient component = 1.835E-03 + RMS gradient = 8.002E-04 + Gradient time: CPU 5.95 s wall 6.60 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3084923408 -0.1905017363 -0.2791316172 + 2 C 0.0136072498 0.3790869158 0.2718039136 + 3 N -1.0704638480 -0.5931303910 0.1414317583 + 4 H 2.1318527078 0.5124452219 -0.1554746275 + 5 H 1.2114302519 -0.4119710344 -1.3427226164 + 6 H 1.5531578113 -1.1188650721 0.2333639567 + 7 H -0.1953691172 1.3368318004 -0.2192377566 + 8 H 0.1369845332 0.6014900395 1.3330851216 + 9 H -1.8097432926 -0.4018850568 0.8009035795 + 10 H -1.4759517839 -0.5651031544 -0.7836639715 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151729490 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 40.000 40.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.938934 0.021342 0.045005 0.073634 0.080736 0.083107 + 0.084009 0.112474 0.139467 0.159975 0.160000 0.160586 + 0.165949 0.230872 0.333065 0.342241 0.347571 0.348389 + 0.349971 0.354969 0.363206 0.455934 0.480726 1.083478 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000052 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00013420 + Step Taken. Stepsize is 0.072377 + + Maximum Tolerance Cnvgd? + Gradient 0.001232 0.000300 NO + Displacement 0.037835 0.001200 NO + Energy change -0.000365 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.066220 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3065819206 -0.1899567611 -0.2791557765 + 2 C 0.0123016277 0.3783905789 0.2797494094 + 3 N -1.0677751797 -0.5976600745 0.1479191764 + 4 H 2.1290402715 0.5148185692 -0.1606173706 + 5 H 1.2019046428 -0.4101119068 -1.3424277373 + 6 H 1.5580646144 -1.1185603347 0.2299317010 + 7 H -0.1950800899 1.3325483749 -0.2192849199 + 8 H 0.1425379498 0.5974326142 1.3402352602 + 9 H -1.8212708768 -0.3863663917 0.7870462191 + 10 H -1.4623080273 -0.5721371355 -0.7830382213 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0765408665 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520051 + N ( 3) 2.446668 1.461718 + H ( 4) 1.089586 2.166361 3.398887 + H ( 5) 1.090859 2.160637 2.721719 1.764016 + H ( 6) 1.088448 2.152377 2.678264 1.773829 1.760984 + H ( 7) 2.139298 1.096567 2.149916 2.464480 2.499976 3.046842 + H ( 8) 2.144157 1.090675 2.077191 2.491099 3.055173 2.486186 + H ( 9) 3.310412 2.050412 1.010388 4.161149 3.697947 3.502341 + H ( 10) 2.840196 2.051218 1.011429 3.803507 2.727123 3.232234 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756839 + H ( 9) 2.571355 2.265044 + H ( 10) 2.356165 2.907183 1.621274 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17714 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.26E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0920572635 3.49E-02 + 2 -134.9343574147 1.34E-02 + 3 -135.0985843290 4.04E-03 + 4 -135.1201285542 2.96E-03 + 5 -135.1515377025 2.74E-04 + 6 -135.1518042047 6.62E-05 + 7 -135.1518220864 1.38E-05 + 8 -135.1518229151 1.99E-06 + 9 -135.1518229320 7.82E-07 + 10 -135.1518229346 2.18E-07 + 11 -135.1518229349 3.25E-08 + 12 -135.1518229348 4.87E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.02 s wall 25.34 s + SCF energy in the final basis set = -135.1518229348 + Total energy in the final basis set = -135.1518229348 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.517 -0.984 -0.823 -0.684 -0.564 -0.532 + -0.484 -0.430 -0.427 -0.399 -0.304 + -- Virtual -- + 0.067 0.103 0.109 0.129 0.151 0.169 0.172 0.226 + 0.245 0.296 0.310 0.350 0.371 0.375 0.443 0.460 + 0.483 0.499 0.508 0.510 0.526 0.539 0.548 0.579 + 0.588 0.618 0.640 0.676 0.744 0.790 0.849 0.865 + 0.892 0.952 0.971 1.010 1.019 1.042 1.092 1.125 + 1.133 1.154 1.180 1.197 1.204 1.218 1.252 1.282 + 1.322 1.325 1.374 1.408 1.416 1.424 1.468 1.524 + 1.555 1.579 1.604 1.658 1.675 1.724 1.817 1.870 + 2.236 2.298 2.314 2.321 2.443 2.446 2.472 2.542 + 2.579 2.630 2.663 2.777 2.802 2.822 2.836 2.855 + 2.891 2.918 2.957 2.978 3.000 3.026 3.050 3.081 + 3.098 3.115 3.149 3.160 3.204 3.258 3.294 3.308 + 3.312 3.325 3.393 3.416 3.431 3.435 3.476 3.489 + 3.506 3.524 3.543 3.602 3.623 3.673 3.723 3.764 + 3.766 3.787 3.809 3.825 3.863 3.890 3.897 3.947 + 3.964 3.978 3.989 4.017 4.037 4.067 4.083 4.115 + 4.155 4.185 4.217 4.246 4.277 4.310 4.329 4.361 + 4.397 4.413 4.496 4.634 4.688 4.770 4.787 4.816 + 4.825 4.865 4.922 4.954 4.999 5.030 5.067 5.138 + 5.219 5.281 5.295 5.305 5.344 5.387 5.389 5.455 + 5.489 5.542 5.655 5.721 5.801 5.819 5.863 5.896 + 5.950 6.096 6.131 6.745 11.913 12.981 13.421 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.517 -0.984 -0.823 -0.684 -0.564 -0.532 + -0.484 -0.430 -0.427 -0.399 -0.304 + -- Virtual -- + 0.067 0.103 0.109 0.129 0.151 0.169 0.172 0.226 + 0.245 0.296 0.310 0.350 0.371 0.375 0.443 0.460 + 0.483 0.499 0.508 0.510 0.526 0.539 0.548 0.579 + 0.588 0.618 0.640 0.676 0.744 0.790 0.849 0.865 + 0.892 0.952 0.971 1.010 1.019 1.042 1.092 1.125 + 1.133 1.154 1.180 1.197 1.204 1.218 1.252 1.282 + 1.322 1.325 1.374 1.408 1.416 1.424 1.468 1.524 + 1.555 1.579 1.604 1.658 1.675 1.724 1.817 1.870 + 2.236 2.298 2.314 2.321 2.443 2.446 2.472 2.542 + 2.579 2.630 2.663 2.777 2.802 2.822 2.836 2.855 + 2.891 2.918 2.957 2.978 3.000 3.026 3.050 3.081 + 3.098 3.115 3.149 3.160 3.204 3.258 3.294 3.308 + 3.312 3.325 3.393 3.416 3.431 3.435 3.476 3.489 + 3.506 3.524 3.543 3.602 3.623 3.673 3.723 3.764 + 3.766 3.787 3.809 3.825 3.863 3.890 3.897 3.947 + 3.964 3.978 3.989 4.017 4.037 4.067 4.083 4.115 + 4.155 4.185 4.217 4.246 4.277 4.310 4.329 4.361 + 4.397 4.413 4.496 4.634 4.688 4.770 4.787 4.816 + 4.825 4.865 4.922 4.954 4.999 5.030 5.067 5.138 + 5.219 5.281 5.295 5.305 5.344 5.387 5.389 5.455 + 5.489 5.542 5.655 5.721 5.801 5.819 5.863 5.896 + 5.950 6.096 6.131 6.745 11.913 12.981 13.421 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.307786 0.000000 + 2 C -0.123829 0.000000 + 3 N -0.420870 0.000000 + 4 H 0.094287 0.000000 + 5 H 0.100848 0.000000 + 6 H 0.114516 0.000000 + 7 H 0.088612 0.000000 + 8 H 0.108582 0.000000 + 9 H 0.173323 0.000000 + 10 H 0.172318 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6258 Y 1.1153 Z -0.1915 + Tot 1.2932 + Quadrupole Moments (Debye-Ang) + XX -18.9183 XY -0.3902 YY -23.3132 + XZ 0.2765 YZ 0.6506 ZZ -19.4706 + Octopole Moments (Debye-Ang^2) + XXX -14.4589 XXY 2.0898 XYY -0.5518 + YYY 10.0067 XXZ 0.4614 XYZ -0.6860 + YYZ -1.3597 XZZ -5.1565 YZZ 1.8859 + ZZZ -1.8205 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.6090 XXXY -2.2246 XXYY -39.9160 + XYYY -10.0540 YYYY -65.6360 XXXZ 10.6292 + XXYZ -0.7399 XYYZ 5.7036 YYYZ -3.0270 + XXZZ -33.9160 XYZZ -1.6370 YYZZ -18.6429 + XZZZ 12.1056 YZZZ -1.5979 ZZZZ -45.4954 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004795 -0.0026032 0.0006823 -0.0000188 0.0001146 -0.0000595 + 2 0.0004110 -0.0005465 0.0003654 -0.0000318 -0.0000647 -0.0000313 + 3 0.0000319 0.0017604 -0.0016514 -0.0000164 -0.0000152 0.0000541 + 7 8 9 10 + 1 0.0015363 0.0002615 0.0010965 -0.0005302 + 2 -0.0002554 0.0003706 -0.0007862 0.0005689 + 3 -0.0015056 0.0001725 0.0002031 0.0009666 + Max gradient component = 2.603E-03 + RMS gradient = 8.613E-04 + Gradient time: CPU 6.00 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3065819206 -0.1899567611 -0.2791557765 + 2 C 0.0123016277 0.3783905789 0.2797494094 + 3 N -1.0677751797 -0.5976600745 0.1479191764 + 4 H 2.1290402715 0.5148185692 -0.1606173706 + 5 H 1.2019046428 -0.4101119068 -1.3424277373 + 6 H 1.5580646144 -1.1185603347 0.2299317010 + 7 H -0.1950800899 1.3325483749 -0.2192849199 + 8 H 0.1425379498 0.5974326142 1.3402352602 + 9 H -1.8212708768 -0.3863663917 0.7870462191 + 10 H -1.4623080273 -0.5721371355 -0.7830382213 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151822935 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 40.000 40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014081 0.045008 0.073811 0.081341 0.083129 0.084016 + 0.111803 0.136087 0.159851 0.160000 0.160003 0.161434 + 0.164124 0.231204 0.328758 0.342449 0.347584 0.348335 + 0.349760 0.351047 0.368221 0.455813 0.462804 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00007267 + Step Taken. Stepsize is 0.059370 + + Maximum Tolerance Cnvgd? + Gradient 0.001092 0.000300 NO + Displacement 0.028992 0.001200 NO + Energy change -0.000093 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.052184 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3068962254 -0.1898735723 -0.2794803033 + 2 C 0.0129592381 0.3768610288 0.2849717653 + 3 N -1.0659288010 -0.6031816516 0.1531083338 + 4 H 2.1282732355 0.5168674703 -0.1654491476 + 5 H 1.1961037237 -0.4099992852 -1.3421871450 + 6 H 1.5632951245 -1.1178049136 0.2282202263 + 7 H -0.2000764625 1.3275294759 -0.2177298969 + 8 H 0.1451779934 0.5936340123 1.3450221721 + 9 H -1.8294266946 -0.3720001451 0.7759047202 + 10 H -1.4532767293 -0.5736348866 -0.7820229844 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0469201065 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521206 + N ( 3) 2.447091 1.463513 + H ( 4) 1.089562 2.167264 3.399841 + H ( 5) 1.090906 2.160238 2.718459 1.764294 + H ( 6) 1.088373 2.154249 2.680167 1.773790 1.761249 + H ( 7) 2.139461 1.096295 2.148224 2.465992 2.496543 3.047624 + H ( 8) 2.145340 1.090036 2.078414 2.494010 3.054966 2.487434 + H ( 9) 3.314141 2.048461 1.012052 4.164087 3.693453 3.516638 + H ( 10) 2.831674 2.047381 1.012611 3.794319 2.712891 3.227448 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760681 + H ( 9) 2.555483 2.270552 + H ( 10) 2.345925 2.905494 1.615328 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17714 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.26E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0885672747 3.49E-02 + 2 -134.9339047419 1.34E-02 + 3 -135.0985402231 4.04E-03 + 4 -135.1201063024 2.96E-03 + 5 -135.1515761100 2.78E-04 + 6 -135.1518496156 6.65E-05 + 7 -135.1518676815 1.39E-05 + 8 -135.1518685153 2.01E-06 + 9 -135.1518685324 7.89E-07 + 10 -135.1518685351 2.18E-07 + 11 -135.1518685353 3.26E-08 + 12 -135.1518685352 4.95E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 25.72 s + SCF energy in the final basis set = -135.1518685352 + Total energy in the final basis set = -135.1518685352 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.517 -0.984 -0.823 -0.684 -0.563 -0.532 + -0.483 -0.430 -0.427 -0.399 -0.305 + -- Virtual -- + 0.067 0.103 0.109 0.129 0.150 0.169 0.172 0.225 + 0.245 0.296 0.310 0.350 0.371 0.374 0.442 0.460 + 0.483 0.499 0.507 0.510 0.525 0.539 0.547 0.580 + 0.588 0.617 0.640 0.677 0.744 0.787 0.850 0.865 + 0.892 0.951 0.970 1.009 1.018 1.042 1.093 1.124 + 1.132 1.154 1.180 1.196 1.203 1.217 1.252 1.284 + 1.324 1.325 1.374 1.406 1.415 1.424 1.468 1.525 + 1.554 1.578 1.605 1.656 1.675 1.724 1.816 1.868 + 2.235 2.298 2.314 2.323 2.443 2.444 2.470 2.539 + 2.580 2.629 2.663 2.777 2.801 2.821 2.836 2.854 + 2.891 2.915 2.957 2.978 2.995 3.025 3.050 3.082 + 3.099 3.114 3.148 3.160 3.204 3.257 3.296 3.308 + 3.313 3.326 3.390 3.414 3.429 3.436 3.475 3.490 + 3.502 3.524 3.540 3.600 3.623 3.673 3.721 3.762 + 3.766 3.787 3.808 3.826 3.862 3.888 3.897 3.944 + 3.962 3.976 3.991 4.012 4.036 4.067 4.080 4.113 + 4.152 4.184 4.216 4.246 4.276 4.311 4.328 4.361 + 4.400 4.416 4.498 4.635 4.689 4.769 4.789 4.816 + 4.825 4.865 4.919 4.957 4.998 5.028 5.065 5.140 + 5.216 5.279 5.294 5.304 5.342 5.385 5.392 5.452 + 5.491 5.545 5.645 5.718 5.800 5.818 5.859 5.892 + 5.941 6.090 6.126 6.747 11.910 12.952 13.418 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.517 -0.984 -0.823 -0.684 -0.563 -0.532 + -0.483 -0.430 -0.427 -0.399 -0.305 + -- Virtual -- + 0.067 0.103 0.109 0.129 0.150 0.169 0.172 0.225 + 0.245 0.296 0.310 0.350 0.371 0.374 0.442 0.460 + 0.483 0.499 0.507 0.510 0.525 0.539 0.547 0.580 + 0.588 0.617 0.640 0.677 0.744 0.787 0.850 0.865 + 0.892 0.951 0.970 1.009 1.018 1.042 1.093 1.124 + 1.132 1.154 1.180 1.196 1.203 1.217 1.252 1.284 + 1.324 1.325 1.374 1.406 1.415 1.424 1.468 1.525 + 1.554 1.578 1.605 1.656 1.675 1.724 1.816 1.868 + 2.235 2.298 2.314 2.323 2.443 2.444 2.470 2.539 + 2.580 2.629 2.663 2.777 2.801 2.821 2.836 2.854 + 2.891 2.915 2.957 2.978 2.995 3.025 3.050 3.082 + 3.099 3.114 3.148 3.160 3.204 3.257 3.296 3.308 + 3.313 3.326 3.390 3.414 3.429 3.436 3.475 3.490 + 3.502 3.524 3.540 3.600 3.623 3.673 3.721 3.762 + 3.766 3.787 3.808 3.826 3.862 3.888 3.897 3.944 + 3.962 3.976 3.991 4.012 4.036 4.067 4.080 4.113 + 4.152 4.184 4.216 4.246 4.276 4.311 4.328 4.361 + 4.400 4.416 4.498 4.635 4.689 4.769 4.789 4.816 + 4.825 4.865 4.919 4.957 4.998 5.028 5.065 5.140 + 5.216 5.279 5.294 5.304 5.342 5.385 5.392 5.452 + 5.491 5.545 5.645 5.718 5.800 5.818 5.859 5.892 + 5.941 6.090 6.126 6.747 11.910 12.952 13.418 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.309036 0.000000 + 2 C -0.124694 0.000000 + 3 N -0.418571 0.000000 + 4 H 0.094784 0.000000 + 5 H 0.100940 0.000000 + 6 H 0.115052 0.000000 + 7 H 0.089026 0.000000 + 8 H 0.109336 0.000000 + 9 H 0.172148 0.000000 + 10 H 0.171016 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6146 Y 1.1476 Z -0.2170 + Tot 1.3198 + Quadrupole Moments (Debye-Ang) + XX -18.9077 XY -0.4631 YY -23.3498 + XZ 0.3083 YZ 0.6877 ZZ -19.5126 + Octopole Moments (Debye-Ang^2) + XXX -14.4797 XXY 2.2460 XYY -0.4882 + YYY 10.1563 XXZ 0.3999 XYZ -0.7463 + YYZ -1.4617 XZZ -5.0809 YZZ 1.9707 + ZZZ -1.9820 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.3689 XXXY -2.5072 XXYY -39.9896 + XYYY -10.1810 YYYY -65.7796 XXXZ 10.6979 + XXYZ -0.6706 XYYZ 5.7890 YYYZ -2.9672 + XXZZ -34.0773 XYZZ -1.7253 YYZZ -18.7189 + XZZZ 12.2741 YZZZ -1.5461 ZZZZ -45.6856 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001267 -0.0028073 0.0021063 -0.0000235 -0.0000064 0.0000156 + 2 0.0000281 0.0007060 -0.0009160 0.0000009 -0.0000293 -0.0000282 + 3 -0.0001164 0.0027698 -0.0014204 -0.0000320 -0.0000331 -0.0000002 + 7 8 9 10 + 1 0.0012481 0.0002819 0.0002143 -0.0011556 + 2 -0.0006242 -0.0000218 -0.0002568 0.0011414 + 3 -0.0019882 -0.0000466 0.0000882 0.0007788 + Max gradient component = 2.807E-03 + RMS gradient = 1.044E-03 + Gradient time: CPU 5.98 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3068962254 -0.1898735723 -0.2794803033 + 2 C 0.0129592381 0.3768610288 0.2849717653 + 3 N -1.0659288010 -0.6031816516 0.1531083338 + 4 H 2.1282732355 0.5168674703 -0.1654491476 + 5 H 1.1961037237 -0.4099992852 -1.3421871450 + 6 H 1.5632951245 -1.1178049136 0.2282202263 + 7 H -0.2000764625 1.3275294759 -0.2177298969 + 8 H 0.1451779934 0.5936340123 1.3450221721 + 9 H -1.8294266946 -0.3720001451 0.7759047202 + 10 H -1.4532767293 -0.5736348866 -0.7820229844 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151868535 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 40.000 40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013415 0.045001 0.071407 0.079491 0.083177 0.084024 + 0.097784 0.133462 0.159337 0.159995 0.160258 0.161067 + 0.164472 0.230027 0.327119 0.342266 0.346648 0.347599 + 0.348508 0.350193 0.365058 0.455384 0.462239 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001461 + Step Taken. Stepsize is 0.019608 + + Maximum Tolerance Cnvgd? + Gradient 0.000683 0.000300 NO + Displacement 0.008436 0.001200 NO + Energy change -0.000046 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.016392 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3076316562 -0.1898744764 -0.2797087866 + 2 C 0.0140685078 0.3760405367 0.2855825589 + 3 N -1.0654986176 -0.6059208202 0.1541633397 + 4 H 2.1287399506 0.5173622553 -0.1669460399 + 5 H 1.1956171867 -0.4106790054 -1.3421105047 + 6 H 1.5649589854 -1.1172688803 0.2283853178 + 7 H -0.2038006922 1.3257939419 -0.2161984819 + 8 H 0.1451175790 0.5924816316 1.3457717482 + 9 H -1.8305531220 -0.3671221733 0.7730312584 + 10 H -1.4522845807 -0.5724154771 -0.7816126692 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0260020564 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520894 + N ( 3) 2.448078 1.465259 + H ( 4) 1.089549 2.167162 3.401182 + H ( 5) 1.090871 2.159715 2.718382 1.764367 + H ( 6) 1.088319 2.153719 2.680726 1.773740 1.761289 + H ( 7) 2.141428 1.096030 2.147374 2.469156 2.498277 3.048725 + H ( 8) 2.146091 1.089964 2.078868 2.495740 3.055256 2.487519 + H ( 9) 3.314797 2.047566 1.012586 4.164357 3.692347 3.519781 + H ( 10) 2.831145 2.046623 1.013115 3.793306 2.711402 3.228114 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760466 + H ( 9) 2.547717 2.269834 + H ( 10) 2.341283 2.904211 1.613118 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17714 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.26E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0867753058 3.49E-02 + 2 -134.9337329715 1.34E-02 + 3 -135.0985379756 4.04E-03 + 4 -135.1200957066 2.96E-03 + 5 -135.1515810706 2.79E-04 + 6 -135.1518582276 6.68E-05 + 7 -135.1518764151 1.39E-05 + 8 -135.1518772521 2.02E-06 + 9 -135.1518772692 7.96E-07 + 10 -135.1518772720 2.18E-07 + 11 -135.1518772722 3.26E-08 + 12 -135.1518772721 4.99E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.88 s wall 26.34 s + SCF energy in the final basis set = -135.1518772721 + Total energy in the final basis set = -135.1518772721 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.517 -0.984 -0.823 -0.684 -0.562 -0.532 + -0.483 -0.430 -0.426 -0.399 -0.306 + -- Virtual -- + 0.066 0.103 0.109 0.129 0.150 0.169 0.172 0.225 + 0.245 0.296 0.310 0.350 0.371 0.374 0.442 0.460 + 0.483 0.500 0.507 0.510 0.524 0.539 0.546 0.580 + 0.588 0.617 0.639 0.677 0.744 0.786 0.850 0.864 + 0.892 0.951 0.970 1.009 1.018 1.042 1.093 1.124 + 1.131 1.154 1.180 1.196 1.203 1.217 1.253 1.284 + 1.324 1.325 1.374 1.405 1.415 1.424 1.467 1.525 + 1.553 1.578 1.606 1.655 1.676 1.723 1.815 1.867 + 2.234 2.299 2.314 2.324 2.443 2.443 2.469 2.539 + 2.581 2.629 2.663 2.777 2.801 2.820 2.835 2.854 + 2.891 2.913 2.957 2.978 2.993 3.025 3.049 3.082 + 3.099 3.114 3.148 3.161 3.204 3.256 3.297 3.308 + 3.312 3.326 3.389 3.414 3.428 3.436 3.475 3.491 + 3.501 3.524 3.539 3.599 3.622 3.674 3.720 3.762 + 3.765 3.787 3.808 3.827 3.862 3.887 3.897 3.944 + 3.962 3.975 3.992 4.011 4.036 4.067 4.078 4.112 + 4.150 4.184 4.216 4.246 4.277 4.311 4.327 4.361 + 4.400 4.418 4.499 4.635 4.689 4.769 4.789 4.817 + 4.825 4.867 4.917 4.957 4.998 5.027 5.065 5.140 + 5.215 5.279 5.294 5.303 5.342 5.384 5.392 5.450 + 5.492 5.546 5.642 5.717 5.799 5.817 5.857 5.890 + 5.937 6.087 6.123 6.748 11.904 12.934 13.420 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.517 -0.984 -0.823 -0.684 -0.562 -0.532 + -0.483 -0.430 -0.426 -0.399 -0.306 + -- Virtual -- + 0.066 0.103 0.109 0.129 0.150 0.169 0.172 0.225 + 0.245 0.296 0.310 0.350 0.371 0.374 0.442 0.460 + 0.483 0.500 0.507 0.510 0.524 0.539 0.546 0.580 + 0.588 0.617 0.639 0.677 0.744 0.786 0.850 0.864 + 0.892 0.951 0.970 1.009 1.018 1.042 1.093 1.124 + 1.131 1.154 1.180 1.196 1.203 1.217 1.253 1.284 + 1.324 1.325 1.374 1.405 1.415 1.424 1.467 1.525 + 1.553 1.578 1.606 1.655 1.676 1.723 1.815 1.867 + 2.234 2.299 2.314 2.324 2.443 2.443 2.469 2.539 + 2.581 2.629 2.663 2.777 2.801 2.820 2.835 2.854 + 2.891 2.913 2.957 2.978 2.993 3.025 3.049 3.082 + 3.099 3.114 3.148 3.161 3.204 3.256 3.297 3.308 + 3.312 3.326 3.389 3.414 3.428 3.436 3.475 3.491 + 3.501 3.524 3.539 3.599 3.622 3.674 3.720 3.762 + 3.765 3.787 3.808 3.827 3.862 3.887 3.897 3.944 + 3.962 3.975 3.992 4.011 4.036 4.067 4.078 4.112 + 4.150 4.184 4.216 4.246 4.277 4.311 4.327 4.361 + 4.400 4.418 4.499 4.635 4.689 4.769 4.789 4.817 + 4.825 4.867 4.917 4.957 4.998 5.027 5.065 5.140 + 5.215 5.279 5.294 5.303 5.342 5.384 5.392 5.450 + 5.492 5.546 5.642 5.717 5.799 5.817 5.857 5.890 + 5.937 6.087 6.123 6.748 11.904 12.934 13.420 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.309165 0.000000 + 2 C -0.125229 0.000000 + 3 N -0.417971 0.000000 + 4 H 0.094981 0.000000 + 5 H 0.100996 0.000000 + 6 H 0.115273 0.000000 + 7 H 0.089430 0.000000 + 8 H 0.109452 0.000000 + 9 H 0.171693 0.000000 + 10 H 0.170539 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6077 Y 1.1640 Z -0.2234 + Tot 1.3319 + Quadrupole Moments (Debye-Ang) + XX -18.9043 XY -0.4992 YY -23.3656 + XZ 0.3167 YZ 0.6969 ZZ -19.5263 + Octopole Moments (Debye-Ang^2) + XXX -14.4765 XXY 2.3173 XYY -0.4642 + YYY 10.2435 XXZ 0.3768 XYZ -0.7624 + YYZ -1.4786 XZZ -5.0623 YZZ 2.0032 + ZZZ -2.0135 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.4044 XXXY -2.6311 XXYY -40.0435 + XYYY -10.2562 YYYY -65.8509 XXXZ 10.7336 + XXYZ -0.6486 XYYZ 5.8079 YYYZ -2.9456 + XXZZ -34.1341 XYZZ -1.7642 YYZZ -18.7419 + XZZZ 12.3085 YZZZ -1.5296 ZZZZ -45.7207 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002043 -0.0019317 0.0021512 -0.0000215 -0.0000417 0.0000062 + 2 -0.0001010 0.0012152 -0.0017111 0.0000071 -0.0000144 -0.0000060 + 3 -0.0000702 0.0026257 -0.0012581 -0.0000410 -0.0000148 -0.0000036 + 7 8 9 10 + 1 0.0009080 0.0001215 -0.0000140 -0.0013822 + 2 -0.0007248 -0.0000358 0.0000089 0.0013620 + 3 -0.0018678 -0.0000695 0.0000449 0.0006544 + Max gradient component = 2.626E-03 + RMS gradient = 1.006E-03 + Gradient time: CPU 5.98 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3076316562 -0.1898744764 -0.2797087866 + 2 C 0.0140685078 0.3760405367 0.2855825589 + 3 N -1.0654986176 -0.6059208202 0.1541633397 + 4 H 2.1287399506 0.5173622553 -0.1669460399 + 5 H 1.1956171867 -0.4106790054 -1.3421105047 + 6 H 1.5649589854 -1.1172688803 0.2283853178 + 7 H -0.2038006922 1.3257939419 -0.2161984819 + 8 H 0.1451175790 0.5924816316 1.3457717482 + 9 H -1.8305531220 -0.3671221733 0.7730312584 + 10 H -1.4522845807 -0.5724154771 -0.7816126692 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151877272 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 40.000 40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015081 0.044786 0.057649 0.077375 0.083102 0.084001 + 0.093212 0.133490 0.159150 0.160050 0.160197 0.160749 + 0.164413 0.230189 0.329438 0.338064 0.343253 0.347600 + 0.348422 0.350073 0.355802 0.455707 0.464838 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000167 + Step Taken. Stepsize is 0.005025 + + Maximum Tolerance Cnvgd? + Gradient 0.000275 0.000300 YES + Displacement 0.002738 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004702 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3078435701 -0.1898279496 -0.2798082990 + 2 C 0.0145311257 0.3759501948 0.2850105503 + 3 N -1.0654814220 -0.6064631637 0.1538711509 + 4 H 2.1291443876 0.5171869954 -0.1670257622 + 5 H 1.1963120784 -0.4112027038 -1.3421222749 + 6 H 1.5648171888 -1.1170282820 0.2288162625 + 7 H -0.2048224147 1.3258969421 -0.2155663938 + 8 H 0.1446564083 0.5925650355 1.3453643365 + 9 H -1.8299138748 -0.3672400963 0.7733708755 + 10 H -1.4530901942 -0.5714394396 -0.7815527052 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0216301195 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520455 + N ( 3) 2.448333 1.465865 + H ( 4) 1.089553 2.166997 3.401646 + H ( 5) 1.090852 2.159578 2.718793 1.764351 + H ( 6) 1.088317 2.153028 2.680441 1.773645 1.761202 + H ( 7) 2.142360 1.095943 2.147378 2.470581 2.499964 3.049096 + H ( 8) 2.146236 1.090048 2.078884 2.496237 3.055505 2.487216 + H ( 9) 3.314541 2.047634 1.012603 4.164217 3.692599 3.518937 + H ( 10) 2.831983 2.046709 1.013156 3.794095 2.712793 3.228975 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.759664 + H ( 9) 2.546690 2.268773 + H ( 10) 2.340598 2.903701 1.612911 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17714 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.26E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0865144658 3.49E-02 + 2 -134.9337209258 1.34E-02 + 3 -135.0985424772 4.04E-03 + 4 -135.1200955593 2.96E-03 + 5 -135.1515813459 2.80E-04 + 6 -135.1518591465 6.68E-05 + 7 -135.1518773702 1.39E-05 + 8 -135.1518782080 2.03E-06 + 9 -135.1518782253 7.98E-07 + 10 -135.1518782280 2.18E-07 + 11 -135.1518782283 3.26E-08 + 12 -135.1518782282 5.00E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.64 s + SCF energy in the final basis set = -135.1518782282 + Total energy in the final basis set = -135.1518782282 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.517 -0.984 -0.823 -0.684 -0.562 -0.532 + -0.483 -0.430 -0.426 -0.399 -0.306 + -- Virtual -- + 0.066 0.103 0.109 0.129 0.150 0.169 0.172 0.225 + 0.245 0.296 0.309 0.350 0.371 0.374 0.442 0.460 + 0.483 0.500 0.507 0.510 0.524 0.539 0.546 0.580 + 0.588 0.617 0.639 0.677 0.744 0.786 0.850 0.864 + 0.892 0.951 0.970 1.010 1.018 1.042 1.093 1.124 + 1.131 1.154 1.180 1.196 1.203 1.217 1.253 1.284 + 1.324 1.325 1.374 1.405 1.415 1.424 1.467 1.525 + 1.553 1.578 1.606 1.655 1.676 1.723 1.815 1.867 + 2.234 2.298 2.314 2.324 2.443 2.443 2.470 2.539 + 2.580 2.629 2.663 2.777 2.801 2.819 2.835 2.853 + 2.891 2.913 2.957 2.978 2.993 3.025 3.049 3.082 + 3.099 3.114 3.148 3.161 3.204 3.256 3.297 3.308 + 3.312 3.326 3.389 3.415 3.428 3.436 3.475 3.491 + 3.500 3.524 3.539 3.599 3.622 3.674 3.720 3.762 + 3.765 3.786 3.808 3.826 3.863 3.887 3.897 3.945 + 3.962 3.975 3.992 4.011 4.036 4.067 4.078 4.112 + 4.150 4.184 4.216 4.246 4.277 4.310 4.326 4.361 + 4.400 4.418 4.498 4.635 4.689 4.769 4.789 4.817 + 4.825 4.867 4.917 4.957 4.998 5.027 5.065 5.140 + 5.214 5.279 5.294 5.303 5.342 5.384 5.392 5.450 + 5.493 5.546 5.642 5.717 5.799 5.817 5.857 5.890 + 5.936 6.087 6.122 6.748 11.902 12.930 13.422 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.517 -0.984 -0.823 -0.684 -0.562 -0.532 + -0.483 -0.430 -0.426 -0.399 -0.306 + -- Virtual -- + 0.066 0.103 0.109 0.129 0.150 0.169 0.172 0.225 + 0.245 0.296 0.309 0.350 0.371 0.374 0.442 0.460 + 0.483 0.500 0.507 0.510 0.524 0.539 0.546 0.580 + 0.588 0.617 0.639 0.677 0.744 0.786 0.850 0.864 + 0.892 0.951 0.970 1.010 1.018 1.042 1.093 1.124 + 1.131 1.154 1.180 1.196 1.203 1.217 1.253 1.284 + 1.324 1.325 1.374 1.405 1.415 1.424 1.467 1.525 + 1.553 1.578 1.606 1.655 1.676 1.723 1.815 1.867 + 2.234 2.298 2.314 2.324 2.443 2.443 2.470 2.539 + 2.580 2.629 2.663 2.777 2.801 2.819 2.835 2.853 + 2.891 2.913 2.957 2.978 2.993 3.025 3.049 3.082 + 3.099 3.114 3.148 3.161 3.204 3.256 3.297 3.308 + 3.312 3.326 3.389 3.415 3.428 3.436 3.475 3.491 + 3.500 3.524 3.539 3.599 3.622 3.674 3.720 3.762 + 3.765 3.786 3.808 3.826 3.863 3.887 3.897 3.945 + 3.962 3.975 3.992 4.011 4.036 4.067 4.078 4.112 + 4.150 4.184 4.216 4.246 4.277 4.310 4.326 4.361 + 4.400 4.418 4.498 4.635 4.689 4.769 4.789 4.817 + 4.825 4.867 4.917 4.957 4.998 5.027 5.065 5.140 + 5.214 5.279 5.294 5.303 5.342 5.384 5.392 5.450 + 5.493 5.546 5.642 5.717 5.799 5.817 5.857 5.890 + 5.936 6.087 6.122 6.748 11.902 12.930 13.422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.309039 0.000000 + 2 C -0.125348 0.000000 + 3 N -0.418015 0.000000 + 4 H 0.094999 0.000000 + 5 H 0.101015 0.000000 + 6 H 0.115297 0.000000 + 7 H 0.089568 0.000000 + 8 H 0.109381 0.000000 + 9 H 0.171653 0.000000 + 10 H 0.170490 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6062 Y 1.1670 Z -0.2224 + Tot 1.3338 + Quadrupole Moments (Debye-Ang) + XX -18.9032 XY -0.5052 YY -23.3679 + XZ 0.3149 YZ 0.6952 ZZ -19.5267 + Octopole Moments (Debye-Ang^2) + XXX -14.4722 XXY 2.3261 XYY -0.4630 + YYY 10.2634 XXZ 0.3763 XYZ -0.7594 + YYZ -1.4701 XZZ -5.0649 YZZ 2.0051 + ZZZ -2.0027 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.4350 XXXY -2.6474 XXYY -40.0568 + XYYY -10.2752 YYYY -65.8689 XXXZ 10.7363 + XXYZ -0.6507 XYYZ 5.8026 YYYZ -2.9447 + XXZZ -34.1333 XYZZ -1.7707 YYZZ -18.7418 + XZZZ 12.2990 YZZZ -1.5298 ZZZZ -45.7085 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000754 -0.0014225 0.0019471 -0.0000090 -0.0000257 -0.0000075 + 2 -0.0000640 0.0012529 -0.0019128 -0.0000050 -0.0000239 0.0000014 + 3 -0.0000186 0.0023305 -0.0011963 -0.0000417 -0.0000057 0.0000061 + 7 8 9 10 + 1 0.0008006 0.0000280 -0.0000059 -0.0013804 + 2 -0.0007034 0.0000251 0.0000374 0.0013923 + 3 -0.0017158 -0.0000381 0.0000357 0.0006438 + Max gradient component = 2.331E-03 + RMS gradient = 9.356E-04 + Gradient time: CPU 6.01 s wall 6.54 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3078435701 -0.1898279496 -0.2798082990 + 2 C 0.0145311257 0.3759501948 0.2850105503 + 3 N -1.0654814220 -0.6064631637 0.1538711509 + 4 H 2.1291443876 0.5171869954 -0.1670257622 + 5 H 1.1963120784 -0.4112027038 -1.3421222749 + 6 H 1.5648171888 -1.1170282820 0.2288162625 + 7 H -0.2048224147 1.3258969421 -0.2155663938 + 8 H 0.1446564083 0.5925650355 1.3453643365 + 9 H -1.8299138748 -0.3672400963 0.7733708755 + 10 H -1.4530901942 -0.5714394396 -0.7815527052 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151878228 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 40.000 40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014761 0.042417 0.054161 0.077360 0.082925 0.083963 + 0.095989 0.133555 0.158244 0.159713 0.160067 0.160375 + 0.164435 0.230967 0.325465 0.336017 0.343189 0.347600 + 0.348295 0.349616 0.351925 0.455660 0.462748 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001559 + + Maximum Tolerance Cnvgd? + Gradient 0.000048 0.000300 YES + Displacement 0.000929 0.001200 YES + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520455 + N ( 3) 2.448333 1.465865 + H ( 4) 1.089553 2.166997 3.401646 + H ( 5) 1.090852 2.159578 2.718793 1.764351 + H ( 6) 1.088317 2.153028 2.680441 1.773645 1.761202 + H ( 7) 2.142360 1.095943 2.147378 2.470581 2.499964 3.049096 + H ( 8) 2.146236 1.090048 2.078884 2.496237 3.055505 2.487216 + H ( 9) 3.314541 2.047634 1.012603 4.164217 3.692599 3.518937 + H ( 10) 2.831983 2.046709 1.013156 3.794095 2.712793 3.228975 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.759664 + H ( 9) 2.546690 2.268773 + H ( 10) 2.340598 2.903701 1.612911 + + Final energy is -135.151878228157 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3078435701 -0.1898279496 -0.2798082990 + 2 C 0.0145311257 0.3759501948 0.2850105503 + 3 N -1.0654814220 -0.6064631637 0.1538711509 + 4 H 2.1291443876 0.5171869954 -0.1670257622 + 5 H 1.1963120784 -0.4112027038 -1.3421222749 + 6 H 1.5648171888 -1.1170282820 0.2288162625 + 7 H -0.2048224147 1.3258969421 -0.2155663938 + 8 H 0.1446564083 0.5925650355 1.3453643365 + 9 H -1.8299138748 -0.3672400963 0.7733708755 + 10 H -1.4530901942 -0.5714394396 -0.7815527052 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090048 +H 1 1.095943 2 107.214938 +N 1 1.465865 2 107.948334 3 122.166772 0 +H 4 1.012603 1 110.068448 2 -42.605915 0 +H 4 1.013156 1 109.956252 2 -158.458442 0 +C 1 1.520455 2 109.497436 3 -117.940205 0 +H 7 1.088317 1 110.136492 2 -61.049533 0 +H 7 1.089553 1 111.178130 2 59.946431 0 +H 7 1.090852 1 110.506209 2 179.903232 0 +$end + +PES scan, value: 40.0000 energy: -135.1518782282 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520455 + N ( 3) 2.448333 1.465865 + H ( 4) 1.089553 2.166997 3.401646 + H ( 5) 1.090852 2.159578 2.718793 1.764351 + H ( 6) 1.088317 2.153028 2.680441 1.773645 1.761202 + H ( 7) 2.142360 1.095943 2.147378 2.470581 2.499964 3.049096 + H ( 8) 2.146236 1.090048 2.078884 2.496237 3.055505 2.487216 + H ( 9) 3.314541 2.047634 1.012603 4.164217 3.692599 3.518937 + H ( 10) 2.831983 2.046709 1.013156 3.794095 2.712793 3.228975 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.759664 + H ( 9) 2.546690 2.268773 + H ( 10) 2.340598 2.903701 1.612911 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000003 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0865144655 3.49E-02 + 2 -134.9337209255 1.34E-02 + 3 -135.0985424769 4.04E-03 + 4 -135.1200955590 2.96E-03 + 5 -135.1515813457 2.80E-04 + 6 -135.1518591462 6.68E-05 + 7 -135.1518773699 1.39E-05 + 8 -135.1518782078 2.03E-06 + 9 -135.1518782250 7.98E-07 + 10 -135.1518782277 2.18E-07 + 11 -135.1518782280 3.26E-08 + 12 -135.1518782279 5.00E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.91 s wall 24.95 s + SCF energy in the final basis set = -135.1518782279 + Total energy in the final basis set = -135.1518782279 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.517 -0.984 -0.823 -0.684 -0.562 -0.532 + -0.483 -0.430 -0.426 -0.399 -0.306 + -- Virtual -- + 0.066 0.103 0.109 0.129 0.150 0.169 0.172 0.225 + 0.245 0.296 0.309 0.350 0.371 0.374 0.442 0.460 + 0.483 0.500 0.507 0.510 0.524 0.539 0.546 0.580 + 0.588 0.617 0.639 0.677 0.744 0.786 0.850 0.864 + 0.892 0.951 0.970 1.010 1.018 1.042 1.093 1.124 + 1.131 1.154 1.180 1.196 1.203 1.217 1.253 1.284 + 1.324 1.325 1.374 1.405 1.415 1.424 1.467 1.525 + 1.553 1.578 1.606 1.655 1.676 1.723 1.815 1.867 + 2.234 2.298 2.314 2.324 2.443 2.443 2.470 2.539 + 2.580 2.629 2.663 2.777 2.801 2.819 2.835 2.853 + 2.891 2.913 2.957 2.978 2.993 3.025 3.049 3.082 + 3.099 3.114 3.148 3.161 3.204 3.256 3.297 3.308 + 3.312 3.326 3.389 3.415 3.428 3.436 3.475 3.491 + 3.500 3.524 3.539 3.599 3.622 3.674 3.720 3.762 + 3.765 3.786 3.808 3.826 3.863 3.887 3.897 3.945 + 3.962 3.975 3.992 4.011 4.036 4.067 4.078 4.112 + 4.150 4.184 4.216 4.246 4.277 4.310 4.326 4.361 + 4.400 4.418 4.498 4.635 4.689 4.769 4.789 4.817 + 4.825 4.867 4.917 4.957 4.998 5.027 5.065 5.140 + 5.214 5.279 5.294 5.303 5.342 5.384 5.392 5.450 + 5.493 5.546 5.642 5.717 5.799 5.817 5.857 5.890 + 5.936 6.087 6.122 6.748 11.902 12.930 13.422 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.517 -0.984 -0.823 -0.684 -0.562 -0.532 + -0.483 -0.430 -0.426 -0.399 -0.306 + -- Virtual -- + 0.066 0.103 0.109 0.129 0.150 0.169 0.172 0.225 + 0.245 0.296 0.309 0.350 0.371 0.374 0.442 0.460 + 0.483 0.500 0.507 0.510 0.524 0.539 0.546 0.580 + 0.588 0.617 0.639 0.677 0.744 0.786 0.850 0.864 + 0.892 0.951 0.970 1.010 1.018 1.042 1.093 1.124 + 1.131 1.154 1.180 1.196 1.203 1.217 1.253 1.284 + 1.324 1.325 1.374 1.405 1.415 1.424 1.467 1.525 + 1.553 1.578 1.606 1.655 1.676 1.723 1.815 1.867 + 2.234 2.298 2.314 2.324 2.443 2.443 2.470 2.539 + 2.580 2.629 2.663 2.777 2.801 2.819 2.835 2.853 + 2.891 2.913 2.957 2.978 2.993 3.025 3.049 3.082 + 3.099 3.114 3.148 3.161 3.204 3.256 3.297 3.308 + 3.312 3.326 3.389 3.415 3.428 3.436 3.475 3.491 + 3.500 3.524 3.539 3.599 3.622 3.674 3.720 3.762 + 3.765 3.786 3.808 3.826 3.863 3.887 3.897 3.945 + 3.962 3.975 3.992 4.011 4.036 4.067 4.078 4.112 + 4.150 4.184 4.216 4.246 4.277 4.310 4.326 4.361 + 4.400 4.418 4.498 4.635 4.689 4.769 4.789 4.817 + 4.825 4.867 4.917 4.957 4.998 5.027 5.065 5.140 + 5.214 5.279 5.294 5.303 5.342 5.384 5.392 5.450 + 5.493 5.546 5.642 5.717 5.799 5.817 5.857 5.890 + 5.936 6.087 6.122 6.748 11.902 12.930 13.422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.309039 0.000000 + 2 C -0.125348 0.000000 + 3 N -0.418015 0.000000 + 4 H 0.094999 0.000000 + 5 H 0.101015 0.000000 + 6 H 0.115297 0.000000 + 7 H 0.089568 0.000000 + 8 H 0.109381 0.000000 + 9 H 0.171653 0.000000 + 10 H 0.170490 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6062 Y 1.1670 Z -0.2224 + Tot 1.3338 + Quadrupole Moments (Debye-Ang) + XX -18.9032 XY -0.5052 YY -23.3679 + XZ 0.3149 YZ 0.6952 ZZ -19.5267 + Octopole Moments (Debye-Ang^2) + XXX -14.4722 XXY 2.3261 XYY -0.4630 + YYY 10.2634 XXZ 0.3763 XYZ -0.7594 + YYZ -1.4701 XZZ -5.0649 YZZ 2.0051 + ZZZ -2.0027 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.4350 XXXY -2.6474 XXYY -40.0568 + XYYY -10.2752 YYYY -65.8689 XXXZ 10.7363 + XXYZ -0.6507 XYYZ 5.8026 YYYZ -2.9447 + XXZZ -34.1333 XYZZ -1.7707 YYZZ -18.7418 + XZZZ 12.2990 YZZZ -1.5298 ZZZZ -45.7085 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000754 -0.0014225 0.0019471 -0.0000090 -0.0000257 -0.0000075 + 2 -0.0000640 0.0012529 -0.0019128 -0.0000050 -0.0000239 0.0000014 + 3 -0.0000186 0.0023305 -0.0011963 -0.0000417 -0.0000057 0.0000061 + 7 8 9 10 + 1 0.0008006 0.0000280 -0.0000059 -0.0013804 + 2 -0.0007034 0.0000251 0.0000374 0.0013923 + 3 -0.0017158 -0.0000381 0.0000357 0.0006438 + Max gradient component = 2.331E-03 + RMS gradient = 9.356E-04 + Gradient time: CPU 5.88 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3078435701 -0.1898279496 -0.2798082990 + 2 C 0.0145311257 0.3759501948 0.2850105503 + 3 N -1.0654814220 -0.6064631637 0.1538711509 + 4 H 2.1291443876 0.5171869954 -0.1670257622 + 5 H 1.1963120784 -0.4112027038 -1.3421222749 + 6 H 1.5648171888 -1.1170282820 0.2288162625 + 7 H -0.2048224147 1.3258969421 -0.2155663938 + 8 H 0.1446564083 0.5925650355 1.3453643365 + 9 H -1.8299138748 -0.3672400963 0.7733708755 + 10 H -1.4530901942 -0.5714394396 -0.7815527052 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151878228 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 40.000 50.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056963 0.073316 0.081172 0.082975 + 0.083943 0.100449 0.133013 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218805 0.303228 0.341347 0.347144 + 0.348071 0.348644 0.350078 0.362397 0.454482 0.455395 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01503939 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01497950 + Step Taken. Stepsize is 0.171953 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171951 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.185859 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3193426662 -0.1938848356 -0.2869389890 + 2 C 0.0244131458 0.3761041595 0.2695917816 + 3 N -1.0810723315 -0.5802462887 0.1594060321 + 4 H 2.1436178755 0.5078336692 -0.1632796117 + 5 H 1.2159431828 -0.4091789728 -1.3513228202 + 6 H 1.5666734417 -1.1251491619 0.2190526610 + 7 H -0.2399027737 1.3431272469 -0.1732316505 + 8 H 0.1381730622 0.5911654096 1.3321716049 + 9 H -1.8427084026 -0.3398025939 0.7818488836 + 10 H -1.4404830132 -0.6215710993 -0.7869401512 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8467251930 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520347 + N ( 3) 2.471941 1.465894 + H ( 4) 1.089555 2.166970 3.418577 + H ( 5) 1.090851 2.159578 2.754605 1.764352 + H ( 6) 1.088326 2.152878 2.703892 1.773605 1.761166 + H ( 7) 2.192392 1.095942 2.125460 2.525665 2.564754 3.083828 + H ( 8) 2.152437 1.090077 2.057704 2.503024 3.059971 2.495072 + H ( 9) 3.340983 2.064237 1.012590 4.183605 3.729690 3.543641 + H ( 10) 2.837174 2.063380 1.013141 3.809237 2.724011 3.210701 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.724711 + H ( 9) 2.512651 2.256867 + H ( 10) 2.382870 2.907494 1.643861 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000002 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17683 function pairs ( 22148 Cartesian) + Smallest overlap matrix eigenvalue = 8.58E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0805881241 3.48E-02 + 2 -134.9339499274 1.34E-02 + 3 -135.0985038903 4.03E-03 + 4 -135.1198200573 2.95E-03 + 5 -135.1510704740 2.75E-04 + 6 -135.1513387432 6.57E-05 + 7 -135.1513563883 1.36E-05 + 8 -135.1513571871 2.13E-06 + 9 -135.1513572053 8.54E-07 + 10 -135.1513572084 2.07E-07 + 11 -135.1513572087 3.10E-08 + 12 -135.1513572086 4.61E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.04 s wall 25.35 s + SCF energy in the final basis set = -135.1513572086 + Total energy in the final basis set = -135.1513572086 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.519 -0.980 -0.823 -0.686 -0.562 -0.529 + -0.485 -0.434 -0.428 -0.398 -0.300 + -- Virtual -- + 0.067 0.103 0.110 0.129 0.150 0.169 0.170 0.225 + 0.246 0.296 0.307 0.348 0.370 0.378 0.442 0.459 + 0.483 0.498 0.507 0.513 0.526 0.537 0.549 0.583 + 0.588 0.622 0.639 0.676 0.752 0.781 0.845 0.858 + 0.893 0.949 0.969 1.013 1.022 1.038 1.088 1.121 + 1.130 1.152 1.176 1.202 1.204 1.211 1.258 1.279 + 1.327 1.333 1.374 1.407 1.414 1.425 1.463 1.526 + 1.556 1.579 1.605 1.660 1.679 1.721 1.821 1.862 + 2.235 2.289 2.315 2.324 2.428 2.441 2.487 2.537 + 2.568 2.632 2.668 2.766 2.804 2.814 2.831 2.853 + 2.887 2.919 2.956 2.972 2.991 3.029 3.057 3.083 + 3.086 3.113 3.141 3.166 3.210 3.266 3.287 3.300 + 3.313 3.319 3.392 3.416 3.424 3.439 3.478 3.494 + 3.510 3.527 3.536 3.600 3.607 3.674 3.731 3.754 + 3.763 3.769 3.800 3.822 3.866 3.894 3.908 3.948 + 3.961 3.981 3.995 4.021 4.037 4.068 4.093 4.113 + 4.154 4.179 4.212 4.239 4.282 4.305 4.327 4.345 + 4.377 4.415 4.486 4.636 4.686 4.761 4.779 4.813 + 4.832 4.894 4.913 4.951 5.005 5.030 5.063 5.137 + 5.217 5.280 5.284 5.301 5.332 5.365 5.387 5.437 + 5.489 5.514 5.659 5.729 5.795 5.811 5.862 5.886 + 5.963 6.089 6.130 6.720 11.935 12.911 13.409 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.519 -0.980 -0.823 -0.686 -0.562 -0.529 + -0.485 -0.434 -0.428 -0.398 -0.300 + -- Virtual -- + 0.067 0.103 0.110 0.129 0.150 0.169 0.170 0.225 + 0.246 0.296 0.307 0.348 0.370 0.378 0.442 0.459 + 0.483 0.498 0.507 0.513 0.526 0.537 0.549 0.583 + 0.588 0.622 0.639 0.676 0.752 0.781 0.845 0.858 + 0.893 0.949 0.969 1.013 1.022 1.038 1.088 1.121 + 1.130 1.152 1.176 1.202 1.204 1.211 1.258 1.279 + 1.327 1.333 1.374 1.407 1.414 1.425 1.463 1.526 + 1.556 1.579 1.605 1.660 1.679 1.721 1.821 1.862 + 2.235 2.289 2.315 2.324 2.428 2.441 2.487 2.537 + 2.568 2.632 2.668 2.766 2.804 2.814 2.831 2.853 + 2.887 2.919 2.956 2.972 2.991 3.029 3.057 3.083 + 3.086 3.113 3.141 3.166 3.210 3.266 3.287 3.300 + 3.313 3.319 3.392 3.416 3.424 3.439 3.478 3.494 + 3.510 3.527 3.536 3.600 3.607 3.674 3.731 3.754 + 3.763 3.769 3.800 3.822 3.866 3.894 3.908 3.948 + 3.961 3.981 3.995 4.021 4.037 4.068 4.093 4.113 + 4.154 4.179 4.212 4.239 4.282 4.305 4.327 4.345 + 4.377 4.415 4.486 4.636 4.686 4.761 4.779 4.813 + 4.832 4.894 4.913 4.951 5.005 5.030 5.063 5.137 + 5.217 5.280 5.284 5.301 5.332 5.365 5.387 5.437 + 5.489 5.514 5.659 5.729 5.795 5.811 5.862 5.886 + 5.963 6.089 6.130 6.720 11.935 12.911 13.409 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.310891 0.000000 + 2 C -0.118312 0.000000 + 3 N -0.434634 0.000000 + 4 H 0.097059 0.000000 + 5 H 0.100968 0.000000 + 6 H 0.116897 0.000000 + 7 H 0.089981 0.000000 + 8 H 0.106759 0.000000 + 9 H 0.177027 0.000000 + 10 H 0.175146 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5414 Y 1.0655 Z -0.2447 + Tot 1.2199 + Quadrupole Moments (Debye-Ang) + XX -18.8480 XY -0.4950 YY -23.1796 + XZ 0.2508 YZ 0.8912 ZZ -19.5688 + Octopole Moments (Debye-Ang^2) + XXX -14.1471 XXY 2.1522 XYY -0.6693 + YYY 9.6863 XXZ 0.5849 XYZ -0.9594 + YYZ -1.4565 XZZ -5.1566 YZZ 1.8107 + ZZZ -1.9209 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.4016 XXXY -1.9914 XXYY -40.1214 + XYYY -9.7456 YYYY -64.6973 XXXZ 10.7899 + XXYZ -0.4829 XYYZ 6.1490 YYYZ -2.8566 + XXZZ -34.4012 XYZZ -1.5580 YYZZ -18.6260 + XZZZ 12.6008 YZZZ -1.5984 ZZZZ -45.6853 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0034528 0.0091764 -0.0038601 0.0004619 -0.0003914 0.0005857 + 2 -0.0020166 -0.0025059 0.0045348 -0.0000279 0.0000038 -0.0002375 + 3 0.0019282 -0.0065953 -0.0000953 -0.0000432 0.0001406 -0.0003107 + 7 8 9 10 + 1 -0.0057658 -0.0031332 -0.0007759 0.0002495 + 2 0.0000996 0.0018422 -0.0010911 -0.0006013 + 3 0.0046112 -0.0012844 0.0034247 -0.0017758 + Max gradient component = 9.176E-03 + RMS gradient = 3.036E-03 + Gradient time: CPU 6.02 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3193426662 -0.1938848356 -0.2869389890 + 2 C 0.0244131458 0.3761041595 0.2695917816 + 3 N -1.0810723315 -0.5802462887 0.1594060321 + 4 H 2.1436178755 0.5078336692 -0.1632796117 + 5 H 1.2159431828 -0.4091789728 -1.3513228202 + 6 H 1.5666734417 -1.1251491619 0.2190526610 + 7 H -0.2399027737 1.3431272469 -0.1732316505 + 8 H 0.1381730622 0.5911654096 1.3321716049 + 9 H -1.8427084026 -0.3398025939 0.7818488836 + 10 H -1.4404830132 -0.6215710993 -0.7869401512 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151357209 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 49.852 50.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.963223 0.045001 0.061979 0.073641 0.082329 0.083009 + 0.083952 0.115756 0.142069 0.159999 0.161680 0.227178 + 0.310031 0.341418 0.347149 0.348548 0.349008 0.350118 + 0.363513 0.454721 0.459302 1.042917 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003064 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00078673 + Step Taken. Stepsize is 0.077585 + + Maximum Tolerance Cnvgd? + Gradient 0.005796 0.000300 NO + Displacement 0.031873 0.001200 NO + Energy change 0.000521 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.102634 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3068456366 -0.1910093022 -0.2874999000 + 2 C 0.0217501451 0.3807855150 0.2778094156 + 3 N -1.0742703097 -0.5838454514 0.1632519177 + 4 H 2.1336326597 0.5074389749 -0.1651794535 + 5 H 1.1991369222 -0.4033422034 -1.3521875467 + 6 H 1.5501686887 -1.1241021340 0.2166251193 + 7 H -0.2171904390 1.3504667552 -0.1744897915 + 8 H 0.1479519846 0.5927305045 1.3409256559 + 9 H -1.8460381755 -0.3379807743 0.7677222827 + 10 H -1.4179902596 -0.6427443516 -0.7866199590 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0263401637 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.515914 + N ( 3) 2.455038 1.464547 + H ( 4) 1.089206 2.161557 3.404322 + H ( 5) 1.090984 2.158237 2.738160 1.764027 + H ( 6) 1.088122 2.145808 2.680001 1.774297 1.761786 + H ( 7) 2.170623 1.096334 2.142480 2.497429 2.543384 3.065945 + H ( 8) 2.146870 1.091359 2.065205 2.493703 3.057778 2.485514 + H ( 9) 3.328028 2.060406 1.010673 4.174065 3.710981 3.529294 + H ( 10) 2.806763 2.062396 1.011864 3.784592 2.688221 3.169885 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.733199 + H ( 9) 2.528194 2.273935 + H ( 10) 2.406141 2.916337 1.640758 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000002 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17684 function pairs ( 22149 Cartesian) + Smallest overlap matrix eigenvalue = 8.44E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0900550685 3.49E-02 + 2 -134.9348733382 1.34E-02 + 3 -135.0989223101 4.03E-03 + 4 -135.1203276529 2.95E-03 + 5 -135.1516348713 2.73E-04 + 6 -135.1518987101 6.57E-05 + 7 -135.1519163585 1.36E-05 + 8 -135.1519171552 2.07E-06 + 9 -135.1519171728 8.12E-07 + 10 -135.1519171757 2.12E-07 + 11 -135.1519171759 3.16E-08 + 12 -135.1519171758 4.75E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 26.88 s + SCF energy in the final basis set = -135.1519171758 + Total energy in the final basis set = -135.1519171758 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.518 -0.981 -0.823 -0.685 -0.563 -0.531 + -0.486 -0.431 -0.427 -0.399 -0.301 + -- Virtual -- + 0.067 0.103 0.110 0.129 0.150 0.169 0.170 0.226 + 0.246 0.296 0.308 0.349 0.371 0.378 0.442 0.461 + 0.481 0.498 0.507 0.514 0.525 0.538 0.549 0.583 + 0.588 0.621 0.640 0.680 0.755 0.779 0.847 0.859 + 0.892 0.951 0.969 1.012 1.021 1.037 1.090 1.123 + 1.131 1.155 1.178 1.203 1.205 1.210 1.256 1.277 + 1.326 1.332 1.375 1.407 1.416 1.424 1.465 1.526 + 1.556 1.577 1.606 1.663 1.678 1.722 1.822 1.867 + 2.235 2.293 2.315 2.326 2.433 2.444 2.485 2.542 + 2.569 2.634 2.668 2.769 2.804 2.816 2.833 2.854 + 2.888 2.920 2.957 2.975 2.992 3.028 3.058 3.082 + 3.087 3.113 3.141 3.164 3.209 3.266 3.288 3.306 + 3.317 3.323 3.392 3.415 3.426 3.438 3.478 3.489 + 3.514 3.527 3.538 3.606 3.615 3.674 3.732 3.761 + 3.764 3.776 3.806 3.819 3.862 3.896 3.910 3.944 + 3.962 3.981 3.994 4.019 4.033 4.069 4.098 4.116 + 4.157 4.180 4.213 4.244 4.285 4.310 4.333 4.348 + 4.382 4.418 4.490 4.631 4.686 4.763 4.785 4.816 + 4.830 4.886 4.915 4.952 5.002 5.034 5.059 5.135 + 5.219 5.282 5.289 5.304 5.338 5.375 5.392 5.448 + 5.489 5.522 5.663 5.731 5.799 5.813 5.865 5.891 + 5.965 6.096 6.129 6.725 11.973 12.940 13.445 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.518 -0.981 -0.823 -0.685 -0.563 -0.531 + -0.486 -0.431 -0.427 -0.399 -0.301 + -- Virtual -- + 0.067 0.103 0.110 0.129 0.150 0.169 0.170 0.226 + 0.246 0.296 0.308 0.349 0.371 0.378 0.442 0.461 + 0.481 0.498 0.507 0.514 0.525 0.538 0.549 0.583 + 0.588 0.621 0.640 0.680 0.755 0.779 0.847 0.859 + 0.892 0.951 0.969 1.012 1.021 1.037 1.090 1.123 + 1.131 1.155 1.178 1.203 1.205 1.210 1.256 1.277 + 1.326 1.332 1.375 1.407 1.416 1.424 1.465 1.526 + 1.556 1.577 1.606 1.663 1.678 1.722 1.822 1.867 + 2.235 2.293 2.315 2.326 2.433 2.444 2.485 2.542 + 2.569 2.634 2.668 2.769 2.804 2.816 2.833 2.854 + 2.888 2.920 2.957 2.975 2.992 3.028 3.058 3.082 + 3.087 3.113 3.141 3.164 3.209 3.266 3.288 3.306 + 3.317 3.323 3.392 3.415 3.426 3.438 3.478 3.489 + 3.514 3.527 3.538 3.606 3.615 3.674 3.732 3.761 + 3.764 3.776 3.806 3.819 3.862 3.896 3.910 3.944 + 3.962 3.981 3.994 4.019 4.033 4.069 4.098 4.116 + 4.157 4.180 4.213 4.244 4.285 4.310 4.333 4.348 + 4.382 4.418 4.490 4.631 4.686 4.763 4.785 4.816 + 4.830 4.886 4.915 4.952 5.002 5.034 5.059 5.135 + 5.219 5.282 5.289 5.304 5.338 5.375 5.392 5.448 + 5.489 5.522 5.663 5.731 5.799 5.813 5.865 5.891 + 5.965 6.096 6.129 6.725 11.973 12.940 13.445 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.312824 0.000000 + 2 C -0.116368 0.000000 + 3 N -0.431873 0.000000 + 4 H 0.096404 0.000000 + 5 H 0.100969 0.000000 + 6 H 0.116742 0.000000 + 7 H 0.088634 0.000000 + 8 H 0.107315 0.000000 + 9 H 0.176212 0.000000 + 10 H 0.174790 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5526 Y 1.0500 Z -0.2704 + Tot 1.2169 + Quadrupole Moments (Debye-Ang) + XX -18.9013 XY -0.4150 YY -23.1417 + XZ 0.2803 YZ 0.9396 ZZ -19.5935 + Octopole Moments (Debye-Ang^2) + XXX -14.1503 XXY 2.1058 XYY -0.6894 + YYY 9.5818 XXZ 0.5522 XYZ -1.0142 + YYZ -1.5946 XZZ -5.0252 YZZ 1.8129 + ZZZ -2.0982 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.2328 XXXY -2.1708 XXYY -39.7688 + XYYY -9.7838 YYYY -65.0260 XXXZ 10.6653 + XXYZ -0.4234 XYYZ 6.1969 YYYZ -2.8545 + XXZZ -34.1945 XYZZ -1.6248 YYZZ -18.7232 + XZZZ 12.6718 YZZZ -1.5902 ZZZZ -45.9409 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004235 0.0066068 -0.0038046 -0.0000946 -0.0001359 -0.0000645 + 2 -0.0007928 -0.0020783 0.0024907 0.0000425 -0.0000479 0.0000234 + 3 0.0014696 -0.0048297 -0.0012266 0.0000780 0.0000676 -0.0000119 + 7 8 9 10 + 1 -0.0023432 -0.0017310 0.0008118 0.0003317 + 2 0.0005446 0.0018235 -0.0013256 -0.0006802 + 3 0.0030925 -0.0003762 0.0022955 -0.0005589 + Max gradient component = 6.607E-03 + RMS gradient = 2.057E-03 + Gradient time: CPU 5.98 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3068456366 -0.1910093022 -0.2874999000 + 2 C 0.0217501451 0.3807855150 0.2778094156 + 3 N -1.0742703097 -0.5838454514 0.1632519177 + 4 H 2.1336326597 0.5074389749 -0.1651794535 + 5 H 1.1991369222 -0.4033422034 -1.3521875467 + 6 H 1.5501686887 -1.1241021340 0.2166251193 + 7 H -0.2171904390 1.3504667552 -0.1744897915 + 8 H 0.1479519846 0.5927305045 1.3409256559 + 9 H -1.8460381755 -0.3379807743 0.7677222827 + 10 H -1.4179902596 -0.6427443516 -0.7866199590 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151917176 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 50.000 50.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.952293 0.033824 0.045003 0.073098 0.080173 0.083084 + 0.083953 0.105120 0.133086 0.159947 0.160000 0.164683 + 0.231536 0.331655 0.341260 0.347135 0.348496 0.349780 + 0.351189 0.366292 0.454567 0.464906 1.059415 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000004 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00066406 + Step Taken. Stepsize is 0.135108 + + Maximum Tolerance Cnvgd? + Gradient 0.002503 0.000300 NO + Displacement 0.065080 0.001200 NO + Energy change -0.000560 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.140050 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2953386290 -0.1876196151 -0.2877708143 + 2 C 0.0154071821 0.3817733418 0.2945707223 + 3 N -1.0689215812 -0.5885230436 0.1756764564 + 4 H 2.1245843070 0.5094518295 -0.1735661681 + 5 H 1.1761467813 -0.3949605421 -1.3524368489 + 6 H 1.5458502406 -1.1231603837 0.2084670671 + 7 H -0.1972523185 1.3480380180 -0.1795466203 + 8 H 0.1581882412 0.5878847173 1.3573067078 + 9 H -1.8621055843 -0.3189445034 0.7396920300 + 10 H -1.3832390441 -0.6655422859 -0.7820347913 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1727161040 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517088 + N ( 3) 2.442383 1.459925 + H ( 4) 1.089312 2.164274 3.394996 + H ( 5) 1.091197 2.159460 2.722669 1.762734 + H ( 6) 1.088230 2.148138 2.669072 1.773783 1.761640 + H ( 7) 2.144245 1.097123 2.153198 2.468641 2.509968 3.048899 + H ( 8) 2.144947 1.091914 2.070262 2.493278 3.056949 2.484575 + H ( 9) 3.323008 2.052850 1.009914 4.173006 3.689683 3.541628 + H ( 10) 2.765409 2.052355 1.010910 3.749089 2.636101 3.125711 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.751025 + H ( 9) 2.528946 2.298994 + H ( 10) 2.413309 2.919565 1.632512 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000002 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17685 function pairs ( 22150 Cartesian) + Smallest overlap matrix eigenvalue = 8.34E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0972969784 3.50E-02 + 2 -134.9352372708 1.34E-02 + 3 -135.0991920314 4.03E-03 + 4 -135.1207333654 2.95E-03 + 5 -135.1520488052 2.71E-04 + 6 -135.1523092691 6.56E-05 + 7 -135.1523268074 1.36E-05 + 8 -135.1523276022 2.02E-06 + 9 -135.1523276194 7.70E-07 + 10 -135.1523276219 2.17E-07 + 11 -135.1523276222 3.21E-08 + 12 -135.1523276220 4.81E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 26.17 s + SCF energy in the final basis set = -135.1523276220 + Total energy in the final basis set = -135.1523276220 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.518 -0.984 -0.823 -0.685 -0.563 -0.533 + -0.487 -0.428 -0.427 -0.401 -0.303 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.149 0.169 0.171 0.225 + 0.246 0.296 0.309 0.349 0.372 0.378 0.442 0.462 + 0.479 0.498 0.507 0.516 0.523 0.538 0.548 0.583 + 0.587 0.619 0.640 0.684 0.759 0.776 0.848 0.859 + 0.891 0.949 0.970 1.011 1.018 1.038 1.094 1.121 + 1.131 1.157 1.179 1.202 1.204 1.211 1.253 1.277 + 1.325 1.332 1.376 1.403 1.416 1.423 1.469 1.527 + 1.555 1.574 1.607 1.667 1.676 1.725 1.821 1.871 + 2.234 2.296 2.318 2.331 2.435 2.443 2.480 2.541 + 2.573 2.633 2.667 2.771 2.803 2.820 2.835 2.856 + 2.890 2.918 2.958 2.977 2.988 3.024 3.061 3.078 + 3.092 3.111 3.142 3.160 3.207 3.263 3.291 3.313 + 3.318 3.333 3.389 3.413 3.428 3.437 3.474 3.485 + 3.514 3.526 3.536 3.611 3.626 3.671 3.731 3.763 + 3.768 3.782 3.810 3.817 3.855 3.895 3.910 3.938 + 3.960 3.976 3.993 4.013 4.031 4.072 4.099 4.116 + 4.159 4.181 4.213 4.252 4.284 4.313 4.342 4.349 + 4.397 4.417 4.498 4.631 4.689 4.762 4.790 4.822 + 4.823 4.872 4.915 4.957 4.999 5.036 5.052 5.134 + 5.217 5.279 5.294 5.307 5.341 5.386 5.391 5.459 + 5.489 5.532 5.662 5.733 5.802 5.814 5.864 5.894 + 5.966 6.099 6.131 6.734 12.021 12.981 13.442 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.518 -0.984 -0.823 -0.685 -0.563 -0.533 + -0.487 -0.428 -0.427 -0.401 -0.303 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.149 0.169 0.171 0.225 + 0.246 0.296 0.309 0.349 0.372 0.378 0.442 0.462 + 0.479 0.498 0.507 0.516 0.523 0.538 0.548 0.583 + 0.587 0.619 0.640 0.684 0.759 0.776 0.848 0.859 + 0.891 0.949 0.970 1.011 1.018 1.038 1.094 1.121 + 1.131 1.157 1.179 1.202 1.204 1.211 1.253 1.277 + 1.325 1.332 1.376 1.403 1.416 1.423 1.469 1.527 + 1.555 1.574 1.607 1.667 1.676 1.725 1.821 1.871 + 2.234 2.296 2.318 2.331 2.435 2.443 2.480 2.541 + 2.573 2.633 2.667 2.771 2.803 2.820 2.835 2.856 + 2.890 2.918 2.958 2.977 2.988 3.024 3.061 3.078 + 3.092 3.111 3.142 3.160 3.207 3.263 3.291 3.313 + 3.318 3.333 3.389 3.413 3.428 3.437 3.474 3.485 + 3.514 3.526 3.536 3.611 3.626 3.671 3.731 3.763 + 3.768 3.782 3.810 3.817 3.855 3.895 3.910 3.938 + 3.960 3.976 3.993 4.013 4.031 4.072 4.099 4.116 + 4.159 4.181 4.213 4.252 4.284 4.313 4.342 4.349 + 4.397 4.417 4.498 4.631 4.689 4.762 4.790 4.822 + 4.823 4.872 4.915 4.957 4.999 5.036 5.052 5.134 + 5.217 5.279 5.294 5.307 5.341 5.386 5.391 5.459 + 5.489 5.532 5.662 5.733 5.802 5.814 5.864 5.894 + 5.966 6.099 6.131 6.734 12.021 12.981 13.442 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.317072 0.000000 + 2 C -0.114420 0.000000 + 3 N -0.425444 0.000000 + 4 H 0.096586 0.000000 + 5 H 0.100972 0.000000 + 6 H 0.116757 0.000000 + 7 H 0.086607 0.000000 + 8 H 0.108602 0.000000 + 9 H 0.174538 0.000000 + 10 H 0.172874 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5547 Y 1.0517 Z -0.3306 + Tot 1.2341 + Quadrupole Moments (Debye-Ang) + XX -18.9250 XY -0.4089 YY -23.1431 + XZ 0.3427 YZ 1.0209 ZZ -19.6721 + Octopole Moments (Debye-Ang^2) + XXX -14.1118 XXY 2.2173 XYY -0.6237 + YYY 9.5010 XXZ 0.4186 XYZ -1.1357 + YYZ -1.8879 XZZ -4.7841 YZZ 1.9026 + ZZZ -2.5131 + Hexadecapole Moments (Debye-Ang^3) + XXXX -161.9854 XXXY -2.5867 XXYY -39.5281 + XYYY -9.8096 YYYY -65.2218 XXXZ 10.6760 + XXYZ -0.2880 XYYZ 6.3682 YYYZ -2.7716 + XXZZ -34.2817 XYZZ -1.7549 YYZZ -18.8850 + XZZZ 13.0285 YZZZ -1.5028 ZZZZ -46.4971 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009464 -0.0002900 -0.0011858 0.0000091 0.0001470 -0.0002542 + 2 0.0004994 -0.0018580 0.0015204 -0.0000179 -0.0000848 0.0001165 + 3 0.0003548 -0.0008616 -0.0020089 -0.0000622 0.0000164 0.0000792 + 7 8 9 10 + 1 0.0010714 -0.0002735 0.0014083 0.0003142 + 2 0.0003177 0.0008268 -0.0012243 -0.0000957 + 3 -0.0000156 0.0004540 0.0011563 0.0008875 + Max gradient component = 2.009E-03 + RMS gradient = 8.436E-04 + Gradient time: CPU 6.03 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2953386290 -0.1876196151 -0.2877708143 + 2 C 0.0154071821 0.3817733418 0.2945707223 + 3 N -1.0689215812 -0.5885230436 0.1756764564 + 4 H 2.1245843070 0.5094518295 -0.1735661681 + 5 H 1.1761467813 -0.3949605421 -1.3524368489 + 6 H 1.5458502406 -1.1231603837 0.2084670671 + 7 H -0.1972523185 1.3480380180 -0.1795466203 + 8 H 0.1581882412 0.5878847173 1.3573067078 + 9 H -1.8621055843 -0.3189445034 0.7396920300 + 10 H -1.3832390441 -0.6655422859 -0.7820347913 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152327622 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 50.000 50.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.939347 0.021327 0.045002 0.073723 0.081163 0.083083 + 0.083962 0.112653 0.139893 0.159994 0.160000 0.160651 + 0.165953 0.233439 0.334636 0.341385 0.347129 0.348676 + 0.349967 0.356553 0.367151 0.455253 0.471948 1.082981 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000054 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00014899 + Step Taken. Stepsize is 0.076104 + + Maximum Tolerance Cnvgd? + Gradient 0.001275 0.000300 NO + Displacement 0.040630 0.001200 NO + Energy change -0.000410 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.072148 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2929537176 -0.1872934786 -0.2875244989 + 2 C 0.0140396592 0.3806493331 0.3036097207 + 3 N -1.0672588046 -0.5926803040 0.1831335574 + 4 H 2.1211617718 0.5117874036 -0.1788534657 + 5 H 1.1652778910 -0.3925240434 -1.3517880623 + 6 H 1.5509759776 -1.1233432319 0.2042845668 + 7 H -0.1971932325 1.3426550396 -0.1798346506 + 8 H 0.1642836174 0.5845580879 1.3650127808 + 9 H -1.8716885948 -0.3028852572 0.7217892585 + 10 H -1.3685551496 -0.6725260162 -0.7794714662 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1763497811 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519085 + N ( 3) 2.440586 1.459826 + H ( 4) 1.089244 2.165625 3.393657 + H ( 5) 1.091365 2.159511 2.716665 1.762745 + H ( 6) 1.088412 2.152680 2.671555 1.773572 1.761880 + H ( 7) 2.138429 1.097175 2.152738 2.462745 2.498129 3.047095 + H ( 8) 2.144885 1.091205 2.073506 2.493630 3.055763 2.487395 + H ( 9) 3.323708 2.048918 1.010563 4.173452 3.678440 3.557470 + H ( 10) 2.749744 2.047880 1.011812 3.733827 2.612711 3.113627 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.758388 + H ( 9) 2.514888 2.312245 + H ( 10) 2.406784 2.920388 1.625903 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000001 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17710 function pairs ( 22186 Cartesian) + Smallest overlap matrix eigenvalue = 8.33E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0959278210 3.50E-02 + 2 -134.9350019472 1.34E-02 + 3 -135.0992465409 4.03E-03 + 4 -135.1208097890 2.96E-03 + 5 -135.1521479389 2.73E-04 + 6 -135.1524122889 6.57E-05 + 7 -135.1524298858 1.36E-05 + 8 -135.1524306821 2.02E-06 + 9 -135.1524306992 7.62E-07 + 10 -135.1524307016 2.19E-07 + 11 -135.1524307019 3.22E-08 + 12 -135.1524307018 4.85E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 25.44 s + SCF energy in the final basis set = -135.1524307018 + Total energy in the final basis set = -135.1524307018 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.518 -0.984 -0.823 -0.685 -0.562 -0.533 + -0.487 -0.428 -0.426 -0.402 -0.304 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.149 0.169 0.171 0.224 + 0.246 0.297 0.309 0.349 0.372 0.377 0.441 0.462 + 0.479 0.498 0.507 0.516 0.521 0.538 0.547 0.584 + 0.586 0.618 0.640 0.685 0.759 0.773 0.849 0.858 + 0.890 0.948 0.969 1.010 1.017 1.040 1.096 1.120 + 1.130 1.158 1.178 1.201 1.204 1.211 1.252 1.278 + 1.325 1.333 1.377 1.401 1.414 1.423 1.470 1.528 + 1.553 1.573 1.608 1.669 1.673 1.725 1.820 1.872 + 2.233 2.297 2.318 2.336 2.434 2.441 2.477 2.538 + 2.576 2.633 2.666 2.771 2.802 2.821 2.835 2.856 + 2.890 2.914 2.957 2.976 2.985 3.023 3.061 3.077 + 3.093 3.111 3.142 3.158 3.207 3.261 3.293 3.313 + 3.319 3.338 3.386 3.411 3.428 3.438 3.472 3.484 + 3.511 3.524 3.532 3.611 3.628 3.670 3.730 3.761 + 3.771 3.784 3.809 3.820 3.853 3.894 3.908 3.936 + 3.956 3.972 3.993 4.010 4.030 4.072 4.097 4.115 + 4.156 4.181 4.211 4.255 4.282 4.314 4.343 4.348 + 4.411 4.414 4.502 4.633 4.691 4.761 4.792 4.821 + 4.824 4.867 4.911 4.958 5.001 5.035 5.048 5.136 + 5.215 5.277 5.294 5.308 5.341 5.388 5.392 5.459 + 5.491 5.536 5.654 5.731 5.801 5.812 5.860 5.890 + 5.962 6.093 6.128 6.739 12.034 12.971 13.433 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.518 -0.984 -0.823 -0.685 -0.562 -0.533 + -0.487 -0.428 -0.426 -0.402 -0.304 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.149 0.169 0.171 0.224 + 0.246 0.297 0.309 0.349 0.372 0.377 0.441 0.462 + 0.479 0.498 0.507 0.516 0.521 0.538 0.547 0.584 + 0.586 0.618 0.640 0.685 0.759 0.773 0.849 0.858 + 0.890 0.948 0.969 1.010 1.017 1.040 1.096 1.120 + 1.130 1.158 1.178 1.201 1.204 1.211 1.252 1.278 + 1.325 1.333 1.377 1.401 1.414 1.423 1.470 1.528 + 1.553 1.573 1.608 1.669 1.673 1.725 1.820 1.872 + 2.233 2.297 2.318 2.336 2.434 2.441 2.477 2.538 + 2.576 2.633 2.666 2.771 2.802 2.821 2.835 2.856 + 2.890 2.914 2.957 2.976 2.985 3.023 3.061 3.077 + 3.093 3.111 3.142 3.158 3.207 3.261 3.293 3.313 + 3.319 3.338 3.386 3.411 3.428 3.438 3.472 3.484 + 3.511 3.524 3.532 3.611 3.628 3.670 3.730 3.761 + 3.771 3.784 3.809 3.820 3.853 3.894 3.908 3.936 + 3.956 3.972 3.993 4.010 4.030 4.072 4.097 4.115 + 4.156 4.181 4.211 4.255 4.282 4.314 4.343 4.348 + 4.411 4.414 4.502 4.633 4.691 4.761 4.792 4.821 + 4.824 4.867 4.911 4.958 5.001 5.035 5.048 5.136 + 5.215 5.277 5.294 5.308 5.341 5.388 5.392 5.459 + 5.491 5.536 5.654 5.731 5.801 5.812 5.860 5.890 + 5.962 6.093 6.128 6.739 12.034 12.971 13.433 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.318931 0.000000 + 2 C -0.114852 0.000000 + 3 N -0.422057 0.000000 + 4 H 0.097022 0.000000 + 5 H 0.100909 0.000000 + 6 H 0.117131 0.000000 + 7 H 0.086549 0.000000 + 8 H 0.109675 0.000000 + 9 H 0.173115 0.000000 + 10 H 0.171440 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5433 Y 1.0753 Z -0.3678 + Tot 1.2597 + Quadrupole Moments (Debye-Ang) + XX -18.9265 XY -0.4690 YY -23.1616 + XZ 0.3990 YZ 1.0680 ZZ -19.7315 + Octopole Moments (Debye-Ang^2) + XXX -14.1028 XXY 2.3687 XYY -0.5548 + YYY 9.5723 XXZ 0.3028 XYZ -1.2118 + YYZ -2.0425 XZZ -4.6501 YZZ 1.9930 + ZZZ -2.7625 + Hexadecapole Moments (Debye-Ang^3) + XXXX -161.3694 XXXY -2.9064 XXYY -39.5244 + XYYY -9.8777 YYYY -65.3164 XXXZ 10.7944 + XXYZ -0.1957 XYYZ 6.4674 YYYZ -2.7150 + XXZZ -34.4775 XYZZ -1.8388 YYZZ -18.9782 + XZZZ 13.2491 YZZZ -1.4492 ZZZZ -46.7947 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005016 -0.0024894 0.0005323 -0.0000366 0.0000430 -0.0000502 + 2 0.0004084 -0.0007579 0.0006227 -0.0000114 -0.0000660 -0.0000115 + 3 0.0000528 0.0014660 -0.0018485 -0.0000918 -0.0000425 -0.0000010 + 7 8 9 10 + 1 0.0014690 0.0002984 0.0010388 -0.0003035 + 2 -0.0000797 0.0002961 -0.0007036 0.0003029 + 3 -0.0012210 0.0002516 0.0006254 0.0008089 + Max gradient component = 2.489E-03 + RMS gradient = 8.195E-04 + Gradient time: CPU 6.04 s wall 6.25 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2929537176 -0.1872934786 -0.2875244989 + 2 C 0.0140396592 0.3806493331 0.3036097207 + 3 N -1.0672588046 -0.5926803040 0.1831335574 + 4 H 2.1211617718 0.5117874036 -0.1788534657 + 5 H 1.1652778910 -0.3925240434 -1.3517880623 + 6 H 1.5509759776 -1.1233432319 0.2042845668 + 7 H -0.1971932325 1.3426550396 -0.1798346506 + 8 H 0.1642836174 0.5845580879 1.3650127808 + 9 H -1.8716885948 -0.3028852572 0.7217892585 + 10 H -1.3685551496 -0.6725260162 -0.7794714662 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152430702 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 50.000 50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014711 0.045006 0.074217 0.081392 0.083203 0.083959 + 0.111255 0.135633 0.159809 0.159998 0.160000 0.162165 + 0.163918 0.232651 0.329187 0.341448 0.347148 0.348391 + 0.349727 0.350740 0.372198 0.454156 0.461779 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00007860 + Step Taken. Stepsize is 0.058848 + + Maximum Tolerance Cnvgd? + Gradient 0.001067 0.000300 NO + Displacement 0.029176 0.001200 NO + Energy change -0.000103 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.051509 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2931330611 -0.1874559310 -0.2878440946 + 2 C 0.0148372348 0.3792225664 0.3089268004 + 3 N -1.0662007312 -0.5975226053 0.1893755235 + 4 H 2.1204004128 0.5133352185 -0.1834057685 + 5 H 1.1596205071 -0.3924497352 -1.3514902166 + 6 H 1.5558026142 -1.1229869061 0.2024572593 + 7 H -0.2030231361 1.3374598565 -0.1782542760 + 8 H 0.1677420768 0.5820062249 1.3694168398 + 9 H -1.8784426659 -0.2903322196 0.7083554121 + 10 H -1.3598725206 -0.6728789364 -0.7771797388 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1426238459 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520296 + N ( 3) 2.441792 1.461837 + H ( 4) 1.089214 2.166512 3.395202 + H ( 5) 1.091417 2.159396 2.714885 1.762942 + H ( 6) 1.088397 2.154656 2.674170 1.773474 1.762214 + H ( 7) 2.139126 1.096826 2.150438 2.465260 2.495169 3.048312 + H ( 8) 2.145948 1.090477 2.075187 2.495766 3.055605 2.489078 + H ( 9) 3.325942 2.047524 1.011654 4.175149 3.671950 3.569774 + H ( 10) 2.741081 2.043617 1.012991 3.724510 2.599292 3.108609 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.761665 + H ( 9) 2.498562 2.320528 + H ( 10) 2.395511 2.918256 1.619281 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000001 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17710 function pairs ( 22186 Cartesian) + Smallest overlap matrix eigenvalue = 8.33E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0924157293 3.50E-02 + 2 -134.9346301740 1.34E-02 + 3 -135.0992634816 4.03E-03 + 4 -135.1208230496 2.96E-03 + 5 -135.1521886610 2.76E-04 + 6 -135.1524597753 6.61E-05 + 7 -135.1524775312 1.36E-05 + 8 -135.1524783318 2.04E-06 + 9 -135.1524783491 7.70E-07 + 10 -135.1524783516 2.19E-07 + 11 -135.1524783519 3.21E-08 + 12 -135.1524783517 4.89E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.00 s wall 27.07 s + SCF energy in the final basis set = -135.1524783517 + Total energy in the final basis set = -135.1524783517 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.555 -10.519 -0.984 -0.823 -0.685 -0.561 -0.533 + -0.486 -0.429 -0.425 -0.402 -0.305 + -- Virtual -- + 0.067 0.103 0.110 0.131 0.149 0.168 0.171 0.223 + 0.245 0.297 0.309 0.349 0.371 0.377 0.440 0.461 + 0.479 0.498 0.506 0.517 0.519 0.538 0.546 0.585 + 0.586 0.618 0.640 0.685 0.759 0.771 0.849 0.857 + 0.890 0.947 0.969 1.010 1.016 1.042 1.097 1.119 + 1.128 1.158 1.177 1.200 1.205 1.211 1.253 1.280 + 1.325 1.333 1.377 1.399 1.413 1.423 1.470 1.529 + 1.551 1.572 1.609 1.669 1.671 1.725 1.819 1.870 + 2.232 2.298 2.318 2.339 2.433 2.440 2.475 2.535 + 2.578 2.633 2.665 2.771 2.801 2.820 2.835 2.855 + 2.891 2.910 2.957 2.973 2.984 3.022 3.061 3.077 + 3.094 3.111 3.142 3.158 3.207 3.259 3.295 3.313 + 3.320 3.340 3.384 3.410 3.428 3.439 3.471 3.486 + 3.509 3.522 3.529 3.609 3.628 3.671 3.728 3.760 + 3.771 3.783 3.808 3.822 3.852 3.892 3.906 3.936 + 3.953 3.970 3.995 4.007 4.030 4.071 4.095 4.112 + 4.153 4.181 4.210 4.255 4.281 4.315 4.342 4.347 + 4.410 4.424 4.503 4.636 4.692 4.761 4.794 4.820 + 4.824 4.866 4.907 4.958 5.004 5.033 5.046 5.137 + 5.212 5.276 5.293 5.308 5.341 5.385 5.394 5.456 + 5.493 5.540 5.644 5.729 5.800 5.811 5.856 5.886 + 5.956 6.086 6.124 6.742 12.033 12.942 13.429 + + Beta MOs + -- Occupied -- +-14.719 -10.555 -10.519 -0.984 -0.823 -0.685 -0.561 -0.533 + -0.486 -0.429 -0.425 -0.402 -0.305 + -- Virtual -- + 0.067 0.103 0.110 0.131 0.149 0.168 0.171 0.223 + 0.245 0.297 0.309 0.349 0.371 0.377 0.440 0.461 + 0.479 0.498 0.506 0.517 0.519 0.538 0.546 0.585 + 0.586 0.618 0.640 0.685 0.759 0.771 0.849 0.857 + 0.890 0.947 0.969 1.010 1.016 1.042 1.097 1.119 + 1.128 1.158 1.177 1.200 1.205 1.211 1.253 1.280 + 1.325 1.333 1.377 1.399 1.413 1.423 1.470 1.529 + 1.551 1.572 1.609 1.669 1.671 1.725 1.819 1.870 + 2.232 2.298 2.318 2.339 2.433 2.440 2.475 2.535 + 2.578 2.633 2.665 2.771 2.801 2.820 2.835 2.855 + 2.891 2.910 2.957 2.973 2.984 3.022 3.061 3.077 + 3.094 3.111 3.142 3.158 3.207 3.259 3.295 3.313 + 3.320 3.340 3.384 3.410 3.428 3.439 3.471 3.486 + 3.509 3.522 3.529 3.609 3.628 3.671 3.728 3.760 + 3.771 3.783 3.808 3.822 3.852 3.892 3.906 3.936 + 3.953 3.970 3.995 4.007 4.030 4.071 4.095 4.112 + 4.153 4.181 4.210 4.255 4.281 4.315 4.342 4.347 + 4.410 4.424 4.503 4.636 4.692 4.761 4.794 4.820 + 4.824 4.866 4.907 4.958 5.004 5.033 5.046 5.137 + 5.212 5.276 5.293 5.308 5.341 5.385 5.394 5.456 + 5.493 5.540 5.644 5.729 5.800 5.811 5.856 5.886 + 5.956 6.086 6.124 6.742 12.033 12.942 13.429 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.319826 0.000000 + 2 C -0.116069 0.000000 + 3 N -0.419647 0.000000 + 4 H 0.097505 0.000000 + 5 H 0.100909 0.000000 + 6 H 0.117595 0.000000 + 7 H 0.087213 0.000000 + 8 H 0.110463 0.000000 + 9 H 0.171830 0.000000 + 10 H 0.170027 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5283 Y 1.1072 Z -0.3962 + Tot 1.2892 + Quadrupole Moments (Debye-Ang) + XX -18.9216 XY -0.5447 YY -23.1892 + XZ 0.4428 YZ 1.0965 ZZ -19.7810 + Octopole Moments (Debye-Ang^2) + XXX -14.1016 XXY 2.5289 XYY -0.4935 + YYY 9.7097 XXZ 0.2011 XYZ -1.2616 + YYZ -2.1380 XZZ -4.5557 YZZ 2.0781 + ZZZ -2.9410 + Hexadecapole Moments (Debye-Ang^3) + XXXX -161.1687 XXXY -3.1895 XXYY -39.5962 + XYYY -9.9903 YYYY -65.4244 XXXZ 10.9438 + XXYZ -0.1323 XYYZ 6.5386 YYYZ -2.6546 + XXZZ -34.6730 XYZZ -1.9215 YYZZ -19.0560 + XZZZ 13.4290 YZZZ -1.3953 ZZZZ -47.0034 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001313 -0.0024603 0.0015296 -0.0000438 -0.0000618 0.0000397 + 2 0.0000371 0.0004483 -0.0006577 0.0000133 -0.0000286 -0.0000299 + 3 -0.0001099 0.0023888 -0.0010230 -0.0001160 -0.0000679 -0.0000485 + 7 8 9 10 + 1 0.0010851 0.0003193 0.0003241 -0.0008633 + 2 -0.0004408 -0.0000679 -0.0001704 0.0008968 + 3 -0.0016447 -0.0000385 0.0001515 0.0005082 + Max gradient component = 2.460E-03 + RMS gradient = 8.561E-04 + Gradient time: CPU 6.02 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2931330611 -0.1874559310 -0.2878440946 + 2 C 0.0148372348 0.3792225664 0.3089268004 + 3 N -1.0662007312 -0.5975226053 0.1893755235 + 4 H 2.1204004128 0.5133352185 -0.1834057685 + 5 H 1.1596205071 -0.3924497352 -1.3514902166 + 6 H 1.5558026142 -1.1229869061 0.2024572593 + 7 H -0.2030231361 1.3374598565 -0.1782542760 + 8 H 0.1677420768 0.5820062249 1.3694168398 + 9 H -1.8784426659 -0.2903322196 0.7083554121 + 10 H -1.3598725206 -0.6728789364 -0.7771797388 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152478352 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 50.000 50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015419 0.045015 0.069824 0.079634 0.083234 0.083989 + 0.097085 0.132386 0.159697 0.159996 0.160222 0.161696 + 0.163480 0.232212 0.327692 0.341132 0.346810 0.347218 + 0.348829 0.350155 0.370116 0.452738 0.458963 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001366 + Step Taken. Stepsize is 0.015300 + + Maximum Tolerance Cnvgd? + Gradient 0.000685 0.000300 NO + Displacement 0.007311 0.001200 NO + Energy change -0.000048 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.012179 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2938741925 -0.1875228486 -0.2881525873 + 2 C 0.0160164819 0.3790275784 0.3088467540 + 3 N -1.0656545327 -0.5994526990 0.1903052054 + 4 H 2.1213771446 0.5130624195 -0.1842555151 + 5 H 1.1599290041 -0.3932917644 -1.3515351745 + 6 H 1.5562979667 -1.1226774959 0.2029206197 + 7 H -0.2070808929 1.3365440577 -0.1767528891 + 8 H 0.1678101263 0.5818962678 1.3694216659 + 9 H -1.8787274666 -0.2881942305 0.7064599035 + 10 H -1.3598451709 -0.6709937521 -0.7769002419 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1233316334 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519970 + N ( 3) 2.442536 1.463382 + H ( 4) 1.089209 2.166485 3.396345 + H ( 5) 1.091359 2.159139 2.715326 1.763066 + H ( 6) 1.088363 2.153789 2.673679 1.773377 1.762227 + H ( 7) 2.141975 1.096548 2.149410 2.469797 2.498232 3.049824 + H ( 8) 2.146527 1.090420 2.075412 2.497013 3.055961 2.488814 + H ( 9) 3.326378 2.047764 1.012119 4.175670 3.671488 3.570618 + H ( 10) 2.741322 2.043132 1.013485 3.724530 2.599343 3.109334 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760878 + H ( 9) 2.492838 2.320537 + H ( 10) 2.391495 2.917218 1.617446 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000001 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17710 function pairs ( 22186 Cartesian) + Smallest overlap matrix eigenvalue = 8.34E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0907476444 3.49E-02 + 2 -134.9344843313 1.34E-02 + 3 -135.0992525682 4.04E-03 + 4 -135.1208073542 2.96E-03 + 5 -135.1521938347 2.78E-04 + 6 -135.1524680122 6.63E-05 + 7 -135.1524858730 1.36E-05 + 8 -135.1524866765 2.05E-06 + 9 -135.1524866939 7.77E-07 + 10 -135.1524866965 2.19E-07 + 11 -135.1524866968 3.20E-08 + 12 -135.1524866966 4.92E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 26.16 s + SCF energy in the final basis set = -135.1524866966 + Total energy in the final basis set = -135.1524866966 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.555 -10.519 -0.984 -0.823 -0.685 -0.560 -0.533 + -0.486 -0.429 -0.425 -0.402 -0.305 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.148 0.168 0.171 0.223 + 0.245 0.297 0.309 0.349 0.371 0.377 0.440 0.461 + 0.480 0.498 0.506 0.517 0.519 0.537 0.546 0.585 + 0.586 0.618 0.639 0.685 0.758 0.770 0.849 0.857 + 0.891 0.947 0.969 1.010 1.016 1.042 1.097 1.119 + 1.128 1.159 1.177 1.200 1.205 1.210 1.254 1.281 + 1.325 1.333 1.377 1.399 1.413 1.423 1.470 1.528 + 1.551 1.573 1.609 1.668 1.671 1.725 1.818 1.869 + 2.232 2.298 2.318 2.340 2.432 2.439 2.475 2.534 + 2.577 2.633 2.665 2.771 2.801 2.819 2.834 2.854 + 2.891 2.909 2.957 2.971 2.984 3.022 3.061 3.077 + 3.093 3.111 3.142 3.158 3.208 3.259 3.295 3.313 + 3.320 3.339 3.384 3.410 3.428 3.439 3.471 3.487 + 3.507 3.522 3.529 3.608 3.627 3.671 3.727 3.760 + 3.771 3.782 3.807 3.822 3.852 3.891 3.906 3.937 + 3.952 3.970 3.996 4.006 4.030 4.071 4.094 4.112 + 4.152 4.181 4.209 4.255 4.281 4.315 4.341 4.347 + 4.409 4.427 4.503 4.636 4.692 4.761 4.794 4.821 + 4.823 4.867 4.905 4.958 5.005 5.032 5.046 5.137 + 5.211 5.275 5.293 5.307 5.340 5.384 5.394 5.454 + 5.494 5.541 5.640 5.728 5.799 5.811 5.854 5.885 + 5.954 6.083 6.122 6.743 12.027 12.925 13.431 + + Beta MOs + -- Occupied -- +-14.719 -10.555 -10.519 -0.984 -0.823 -0.685 -0.560 -0.533 + -0.486 -0.429 -0.425 -0.402 -0.305 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.148 0.168 0.171 0.223 + 0.245 0.297 0.309 0.349 0.371 0.377 0.440 0.461 + 0.480 0.498 0.506 0.517 0.519 0.537 0.546 0.585 + 0.586 0.618 0.639 0.685 0.758 0.770 0.849 0.857 + 0.891 0.947 0.969 1.010 1.016 1.042 1.097 1.119 + 1.128 1.159 1.177 1.200 1.205 1.210 1.254 1.281 + 1.325 1.333 1.377 1.399 1.413 1.423 1.470 1.528 + 1.551 1.573 1.609 1.668 1.671 1.725 1.818 1.869 + 2.232 2.298 2.318 2.340 2.432 2.439 2.475 2.534 + 2.577 2.633 2.665 2.771 2.801 2.819 2.834 2.854 + 2.891 2.909 2.957 2.971 2.984 3.022 3.061 3.077 + 3.093 3.111 3.142 3.158 3.208 3.259 3.295 3.313 + 3.320 3.339 3.384 3.410 3.428 3.439 3.471 3.487 + 3.507 3.522 3.529 3.608 3.627 3.671 3.727 3.760 + 3.771 3.782 3.807 3.822 3.852 3.891 3.906 3.937 + 3.952 3.970 3.996 4.006 4.030 4.071 4.094 4.112 + 4.152 4.181 4.209 4.255 4.281 4.315 4.341 4.347 + 4.409 4.427 4.503 4.636 4.692 4.761 4.794 4.821 + 4.823 4.867 4.905 4.958 5.005 5.032 5.046 5.137 + 5.211 5.275 5.293 5.307 5.340 5.384 5.394 5.454 + 5.494 5.541 5.640 5.728 5.799 5.811 5.854 5.885 + 5.954 6.083 6.122 6.743 12.027 12.925 13.431 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.319750 0.000000 + 2 C -0.116656 0.000000 + 3 N -0.419367 0.000000 + 4 H 0.097623 0.000000 + 5 H 0.100957 0.000000 + 6 H 0.117763 0.000000 + 7 H 0.087711 0.000000 + 8 H 0.110561 0.000000 + 9 H 0.171481 0.000000 + 10 H 0.169677 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5234 Y 1.1196 Z -0.4003 + Tot 1.2991 + Quadrupole Moments (Debye-Ang) + XX -18.9179 XY -0.5708 YY -23.1999 + XZ 0.4501 YZ 1.0994 ZZ -19.7908 + Octopole Moments (Debye-Ang^2) + XXX -14.1047 XXY 2.5732 XYY -0.4837 + YYY 9.7739 XXZ 0.1798 XYZ -1.2661 + YYZ -2.1409 XZZ -4.5463 YZZ 2.0984 + ZZZ -2.9588 + Hexadecapole Moments (Debye-Ang^3) + XXXX -161.2110 XXXY -3.2594 XXYY -39.6362 + XYYY -10.0453 YYYY -65.4845 XXXZ 10.9868 + XXYZ -0.1236 XYYZ 6.5456 YYYZ -2.6394 + XXZZ -34.7126 XYZZ -1.9458 YYZZ -19.0732 + XZZZ 13.4529 YZZZ -1.3836 ZZZZ -47.0216 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001747 -0.0014759 0.0015894 -0.0000347 -0.0000778 0.0000277 + 2 -0.0001222 0.0008815 -0.0012624 0.0000069 -0.0000239 -0.0000151 + 3 -0.0000805 0.0020308 -0.0006602 -0.0001067 -0.0000431 -0.0000370 + 7 8 9 10 + 1 0.0006840 0.0001496 0.0000254 -0.0010624 + 2 -0.0005075 -0.0000501 0.0000088 0.0010839 + 3 -0.0014137 -0.0000699 0.0000635 0.0003168 + Max gradient component = 2.031E-03 + RMS gradient = 7.500E-04 + Gradient time: CPU 6.05 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2938741925 -0.1875228486 -0.2881525873 + 2 C 0.0160164819 0.3790275784 0.3088467540 + 3 N -1.0656545327 -0.5994526990 0.1903052054 + 4 H 2.1213771446 0.5130624195 -0.1842555151 + 5 H 1.1599290041 -0.3932917644 -1.3515351745 + 6 H 1.5562979667 -1.1226774959 0.2029206197 + 7 H -0.2070808929 1.3365440577 -0.1767528891 + 8 H 0.1678101263 0.5818962678 1.3694216659 + 9 H -1.8787274666 -0.2881942305 0.7064599035 + 10 H -1.3598451709 -0.6709937521 -0.7769002419 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152486697 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 50.000 50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016662 0.044513 0.055077 0.078613 0.082970 0.083954 + 0.093426 0.133030 0.159453 0.159998 0.160395 0.161198 + 0.163727 0.232483 0.330922 0.339109 0.345161 0.347237 + 0.348646 0.350057 0.358227 0.453773 0.460911 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000166 + Step Taken. Stepsize is 0.005297 + + Maximum Tolerance Cnvgd? + Gradient 0.000255 0.000300 YES + Displacement 0.002709 0.001200 NO + Energy change -0.000008 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005275 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2940831600 -0.1873900342 -0.2883018725 + 2 C 0.0164508077 0.3791051667 0.3081358622 + 3 N -1.0654419334 -0.5999881398 0.1901013556 + 4 H 2.1220456891 0.5126110615 -0.1840309217 + 5 H 1.1607617937 -0.3935516497 -1.3516551180 + 6 H 1.5556237436 -1.1225241968 0.2032590880 + 7 H -0.2082286942 1.3367495791 -0.1762599630 + 8 H 0.1673249891 0.5821385826 1.3689107841 + 9 H -1.8779458472 -0.2884970452 0.7071431495 + 10 H -1.3606768551 -0.6702557914 -0.7769446236 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1202690464 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519539 + N ( 3) 2.442635 1.463915 + H ( 4) 1.089218 2.166468 3.396753 + H ( 5) 1.091328 2.159017 2.715808 1.763106 + H ( 6) 1.088353 2.152892 2.672677 1.773272 1.762122 + H ( 7) 2.143011 1.096450 2.149416 2.471729 2.499926 3.050121 + H ( 8) 2.146651 1.090518 2.075266 2.497478 3.056201 2.488371 + H ( 9) 3.326094 2.047837 1.012187 4.175631 3.671979 3.569160 + H ( 10) 2.742204 2.043291 1.013548 3.725598 2.600867 3.109687 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760122 + H ( 9) 2.491944 2.319283 + H ( 10) 2.391031 2.916844 1.617351 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000001 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17710 function pairs ( 22186 Cartesian) + Smallest overlap matrix eigenvalue = 8.34E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0905249381 3.49E-02 + 2 -134.9344651343 1.34E-02 + 3 -135.0992476745 4.04E-03 + 4 -135.1208027854 2.96E-03 + 5 -135.1521940878 2.78E-04 + 6 -135.1524688900 6.63E-05 + 7 -135.1524867853 1.36E-05 + 8 -135.1524875898 2.06E-06 + 9 -135.1524876073 7.78E-07 + 10 -135.1524876099 2.19E-07 + 11 -135.1524876101 3.20E-08 + 12 -135.1524876100 4.93E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 25.54 s + SCF energy in the final basis set = -135.1524876100 + Total energy in the final basis set = -135.1524876100 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.519 -0.984 -0.824 -0.685 -0.560 -0.533 + -0.486 -0.429 -0.425 -0.402 -0.306 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.148 0.168 0.171 0.223 + 0.245 0.297 0.309 0.349 0.371 0.378 0.440 0.461 + 0.480 0.498 0.506 0.517 0.519 0.537 0.546 0.585 + 0.586 0.618 0.639 0.685 0.758 0.770 0.849 0.857 + 0.891 0.947 0.969 1.010 1.016 1.042 1.097 1.119 + 1.128 1.158 1.177 1.200 1.205 1.210 1.254 1.281 + 1.325 1.334 1.377 1.399 1.413 1.423 1.470 1.528 + 1.551 1.573 1.609 1.668 1.672 1.724 1.818 1.869 + 2.232 2.298 2.318 2.340 2.432 2.439 2.475 2.535 + 2.577 2.633 2.666 2.771 2.801 2.818 2.834 2.854 + 2.891 2.909 2.957 2.971 2.984 3.022 3.061 3.077 + 3.093 3.111 3.142 3.159 3.208 3.259 3.295 3.313 + 3.320 3.339 3.384 3.410 3.428 3.439 3.471 3.487 + 3.507 3.522 3.529 3.608 3.627 3.671 3.727 3.761 + 3.771 3.781 3.807 3.822 3.852 3.891 3.906 3.937 + 3.952 3.970 3.996 4.006 4.030 4.071 4.094 4.112 + 4.151 4.181 4.210 4.254 4.281 4.315 4.341 4.347 + 4.409 4.427 4.503 4.636 4.692 4.762 4.794 4.821 + 4.823 4.868 4.905 4.958 5.005 5.032 5.046 5.137 + 5.211 5.275 5.293 5.307 5.340 5.384 5.393 5.454 + 5.495 5.541 5.639 5.728 5.799 5.812 5.854 5.885 + 5.953 6.082 6.121 6.743 12.025 12.921 13.433 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.519 -0.984 -0.824 -0.685 -0.560 -0.533 + -0.486 -0.429 -0.425 -0.402 -0.306 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.148 0.168 0.171 0.223 + 0.245 0.297 0.309 0.349 0.371 0.378 0.440 0.461 + 0.480 0.498 0.506 0.517 0.519 0.537 0.546 0.585 + 0.586 0.618 0.639 0.685 0.758 0.770 0.849 0.857 + 0.891 0.947 0.969 1.010 1.016 1.042 1.097 1.119 + 1.128 1.158 1.177 1.200 1.205 1.210 1.254 1.281 + 1.325 1.334 1.377 1.399 1.413 1.423 1.470 1.528 + 1.551 1.573 1.609 1.668 1.672 1.724 1.818 1.869 + 2.232 2.298 2.318 2.340 2.432 2.439 2.475 2.535 + 2.577 2.633 2.666 2.771 2.801 2.818 2.834 2.854 + 2.891 2.909 2.957 2.971 2.984 3.022 3.061 3.077 + 3.093 3.111 3.142 3.159 3.208 3.259 3.295 3.313 + 3.320 3.339 3.384 3.410 3.428 3.439 3.471 3.487 + 3.507 3.522 3.529 3.608 3.627 3.671 3.727 3.761 + 3.771 3.781 3.807 3.822 3.852 3.891 3.906 3.937 + 3.952 3.970 3.996 4.006 4.030 4.071 4.094 4.112 + 4.151 4.181 4.210 4.254 4.281 4.315 4.341 4.347 + 4.409 4.427 4.503 4.636 4.692 4.762 4.794 4.821 + 4.823 4.868 4.905 4.958 5.005 5.032 5.046 5.137 + 5.211 5.275 5.293 5.307 5.340 5.384 5.393 5.454 + 5.495 5.541 5.639 5.728 5.799 5.812 5.854 5.885 + 5.953 6.082 6.121 6.743 12.025 12.921 13.433 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.319649 0.000000 + 2 C -0.116789 0.000000 + 3 N -0.419458 0.000000 + 4 H 0.097632 0.000000 + 5 H 0.100987 0.000000 + 6 H 0.117781 0.000000 + 7 H 0.087876 0.000000 + 8 H 0.110497 0.000000 + 9 H 0.171457 0.000000 + 10 H 0.169665 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5228 Y 1.1220 Z -0.3993 + Tot 1.3006 + Quadrupole Moments (Debye-Ang) + XX -18.9168 XY -0.5746 YY -23.2023 + XZ 0.4480 YZ 1.0983 ZZ -19.7901 + Octopole Moments (Debye-Ang^2) + XXX -14.1020 XXY 2.5775 XYY -0.4862 + YYY 9.7898 XXZ 0.1812 XYZ -1.2630 + YYZ -2.1323 XZZ -4.5519 YZZ 2.0986 + ZZZ -2.9468 + Hexadecapole Moments (Debye-Ang^3) + XXXX -161.2303 XXXY -3.2672 XXYY -39.6464 + XYYY -10.0638 YYYY -65.5067 XXXZ 10.9910 + XXYZ -0.1243 XYYZ 6.5421 YYYZ -2.6359 + XXZZ -34.7058 XYZZ -1.9507 YYZZ -19.0739 + XZZZ 13.4450 YZZZ -1.3819 ZZZZ -47.0075 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000449 -0.0010028 0.0014622 -0.0000093 -0.0000641 0.0000004 + 2 -0.0000826 0.0009212 -0.0014532 -0.0000116 -0.0000356 -0.0000005 + 3 -0.0000447 0.0016989 -0.0005980 -0.0000997 -0.0000277 -0.0000215 + 7 8 9 10 + 1 0.0005794 0.0000558 0.0000003 -0.0010668 + 2 -0.0004943 0.0000002 0.0000445 0.0011118 + 3 -0.0012520 -0.0000266 0.0000803 0.0002913 + Max gradient component = 1.699E-03 + RMS gradient = 6.830E-04 + Gradient time: CPU 5.83 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2940831600 -0.1873900342 -0.2883018725 + 2 C 0.0164508077 0.3791051667 0.3081358622 + 3 N -1.0654419334 -0.5999881398 0.1901013556 + 4 H 2.1220456891 0.5126110615 -0.1840309217 + 5 H 1.1607617937 -0.3935516497 -1.3516551180 + 6 H 1.5556237436 -1.1225241968 0.2032590880 + 7 H -0.2082286942 1.3367495791 -0.1762599630 + 8 H 0.1673249891 0.5821385826 1.3689107841 + 9 H -1.8779458472 -0.2884970452 0.7071431495 + 10 H -1.3606768551 -0.6702557914 -0.7769446236 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152487610 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 50.000 50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016384 0.040886 0.056083 0.078649 0.082649 0.083858 + 0.096221 0.133255 0.157919 0.159818 0.160040 0.161386 + 0.163696 0.232500 0.327860 0.337641 0.344141 0.347225 + 0.348346 0.349661 0.352236 0.453614 0.460323 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001122 + + Maximum Tolerance Cnvgd? + Gradient 0.000044 0.000300 YES + Displacement 0.000656 0.001200 YES + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519539 + N ( 3) 2.442635 1.463915 + H ( 4) 1.089218 2.166468 3.396753 + H ( 5) 1.091328 2.159017 2.715808 1.763106 + H ( 6) 1.088353 2.152892 2.672677 1.773272 1.762122 + H ( 7) 2.143011 1.096450 2.149416 2.471729 2.499926 3.050121 + H ( 8) 2.146651 1.090518 2.075266 2.497478 3.056201 2.488371 + H ( 9) 3.326094 2.047837 1.012187 4.175631 3.671979 3.569160 + H ( 10) 2.742204 2.043291 1.013548 3.725598 2.600867 3.109687 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760122 + H ( 9) 2.491944 2.319283 + H ( 10) 2.391031 2.916844 1.617351 + + Final energy is -135.152487609982 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2940831600 -0.1873900342 -0.2883018725 + 2 C 0.0164508077 0.3791051667 0.3081358622 + 3 N -1.0654419334 -0.5999881398 0.1901013556 + 4 H 2.1220456891 0.5126110615 -0.1840309217 + 5 H 1.1607617937 -0.3935516497 -1.3516551180 + 6 H 1.5556237436 -1.1225241968 0.2032590880 + 7 H -0.2082286942 1.3367495791 -0.1762599630 + 8 H 0.1673249891 0.5821385826 1.3689107841 + 9 H -1.8779458472 -0.2884970452 0.7071431495 + 10 H -1.3606768551 -0.6702557914 -0.7769446236 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090518 +H 1 1.096450 2 107.186046 +N 1 1.463915 2 107.770095 3 122.384110 0 +H 4 1.012187 1 110.257160 2 -52.100168 0 +H 4 1.013548 1 109.789911 2 -168.472584 0 +C 1 1.519539 2 109.565882 3 -118.060498 0 +H 7 1.088353 1 110.187595 2 -61.042127 0 +H 7 1.089218 1 111.220983 2 60.001919 0 +H 7 1.091328 1 110.497174 2 179.828038 0 +$end + +PES scan, value: 50.0000 energy: -135.1524876100 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519539 + N ( 3) 2.442635 1.463915 + H ( 4) 1.089218 2.166468 3.396753 + H ( 5) 1.091328 2.159017 2.715808 1.763106 + H ( 6) 1.088353 2.152892 2.672677 1.773272 1.762122 + H ( 7) 2.143011 1.096450 2.149416 2.471729 2.499926 3.050121 + H ( 8) 2.146651 1.090518 2.075266 2.497478 3.056201 2.488371 + H ( 9) 3.326094 2.047837 1.012187 4.175631 3.671979 3.569160 + H ( 10) 2.742204 2.043291 1.013548 3.725598 2.600867 3.109687 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760122 + H ( 9) 2.491944 2.319283 + H ( 10) 2.391031 2.916844 1.617351 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000001 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0905249380 3.49E-02 + 2 -134.9344651341 1.34E-02 + 3 -135.0992476744 4.04E-03 + 4 -135.1208027853 2.96E-03 + 5 -135.1521940877 2.78E-04 + 6 -135.1524688899 6.63E-05 + 7 -135.1524867851 1.36E-05 + 8 -135.1524875897 2.06E-06 + 9 -135.1524876072 7.78E-07 + 10 -135.1524876098 2.19E-07 + 11 -135.1524876100 3.20E-08 + 12 -135.1524876099 4.93E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.89 s wall 24.53 s + SCF energy in the final basis set = -135.1524876099 + Total energy in the final basis set = -135.1524876099 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.519 -0.984 -0.824 -0.685 -0.560 -0.533 + -0.486 -0.429 -0.425 -0.402 -0.306 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.148 0.168 0.171 0.223 + 0.245 0.297 0.309 0.349 0.371 0.378 0.440 0.461 + 0.480 0.498 0.506 0.517 0.519 0.537 0.546 0.585 + 0.586 0.618 0.639 0.685 0.758 0.770 0.849 0.857 + 0.891 0.947 0.969 1.010 1.016 1.042 1.097 1.119 + 1.128 1.158 1.177 1.200 1.205 1.210 1.254 1.281 + 1.325 1.334 1.377 1.399 1.413 1.423 1.470 1.528 + 1.551 1.573 1.609 1.668 1.672 1.724 1.818 1.869 + 2.232 2.298 2.318 2.340 2.432 2.439 2.475 2.535 + 2.577 2.633 2.666 2.771 2.801 2.818 2.834 2.854 + 2.891 2.909 2.957 2.971 2.984 3.022 3.061 3.077 + 3.093 3.111 3.142 3.159 3.208 3.259 3.295 3.313 + 3.320 3.339 3.384 3.410 3.428 3.439 3.471 3.487 + 3.507 3.522 3.529 3.608 3.627 3.671 3.727 3.761 + 3.771 3.781 3.807 3.822 3.852 3.891 3.906 3.937 + 3.952 3.970 3.996 4.006 4.030 4.071 4.094 4.112 + 4.151 4.181 4.210 4.254 4.281 4.315 4.341 4.347 + 4.409 4.427 4.503 4.636 4.692 4.762 4.794 4.821 + 4.823 4.868 4.905 4.958 5.005 5.032 5.046 5.137 + 5.211 5.275 5.293 5.307 5.340 5.384 5.393 5.454 + 5.495 5.541 5.639 5.728 5.799 5.812 5.854 5.885 + 5.953 6.082 6.121 6.743 12.025 12.921 13.433 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.519 -0.984 -0.824 -0.685 -0.560 -0.533 + -0.486 -0.429 -0.425 -0.402 -0.306 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.148 0.168 0.171 0.223 + 0.245 0.297 0.309 0.349 0.371 0.378 0.440 0.461 + 0.480 0.498 0.506 0.517 0.519 0.537 0.546 0.585 + 0.586 0.618 0.639 0.685 0.758 0.770 0.849 0.857 + 0.891 0.947 0.969 1.010 1.016 1.042 1.097 1.119 + 1.128 1.158 1.177 1.200 1.205 1.210 1.254 1.281 + 1.325 1.334 1.377 1.399 1.413 1.423 1.470 1.528 + 1.551 1.573 1.609 1.668 1.672 1.724 1.818 1.869 + 2.232 2.298 2.318 2.340 2.432 2.439 2.475 2.535 + 2.577 2.633 2.666 2.771 2.801 2.818 2.834 2.854 + 2.891 2.909 2.957 2.971 2.984 3.022 3.061 3.077 + 3.093 3.111 3.142 3.159 3.208 3.259 3.295 3.313 + 3.320 3.339 3.384 3.410 3.428 3.439 3.471 3.487 + 3.507 3.522 3.529 3.608 3.627 3.671 3.727 3.761 + 3.771 3.781 3.807 3.822 3.852 3.891 3.906 3.937 + 3.952 3.970 3.996 4.006 4.030 4.071 4.094 4.112 + 4.151 4.181 4.210 4.254 4.281 4.315 4.341 4.347 + 4.409 4.427 4.503 4.636 4.692 4.762 4.794 4.821 + 4.823 4.868 4.905 4.958 5.005 5.032 5.046 5.137 + 5.211 5.275 5.293 5.307 5.340 5.384 5.393 5.454 + 5.495 5.541 5.639 5.728 5.799 5.812 5.854 5.885 + 5.953 6.082 6.121 6.743 12.025 12.921 13.433 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.319649 0.000000 + 2 C -0.116789 0.000000 + 3 N -0.419458 0.000000 + 4 H 0.097632 0.000000 + 5 H 0.100987 0.000000 + 6 H 0.117781 0.000000 + 7 H 0.087876 0.000000 + 8 H 0.110497 0.000000 + 9 H 0.171457 0.000000 + 10 H 0.169665 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5228 Y 1.1220 Z -0.3993 + Tot 1.3006 + Quadrupole Moments (Debye-Ang) + XX -18.9168 XY -0.5746 YY -23.2023 + XZ 0.4480 YZ 1.0983 ZZ -19.7901 + Octopole Moments (Debye-Ang^2) + XXX -14.1020 XXY 2.5775 XYY -0.4862 + YYY 9.7898 XXZ 0.1812 XYZ -1.2630 + YYZ -2.1323 XZZ -4.5519 YZZ 2.0986 + ZZZ -2.9468 + Hexadecapole Moments (Debye-Ang^3) + XXXX -161.2303 XXXY -3.2672 XXYY -39.6464 + XYYY -10.0638 YYYY -65.5067 XXXZ 10.9910 + XXYZ -0.1243 XYYZ 6.5421 YYYZ -2.6359 + XXZZ -34.7058 XYZZ -1.9507 YYZZ -19.0739 + XZZZ 13.4450 YZZZ -1.3819 ZZZZ -47.0075 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000449 -0.0010028 0.0014622 -0.0000093 -0.0000641 0.0000004 + 2 -0.0000826 0.0009212 -0.0014532 -0.0000116 -0.0000356 -0.0000005 + 3 -0.0000447 0.0016989 -0.0005980 -0.0000997 -0.0000277 -0.0000215 + 7 8 9 10 + 1 0.0005794 0.0000558 0.0000003 -0.0010668 + 2 -0.0004943 0.0000002 0.0000445 0.0011118 + 3 -0.0012520 -0.0000266 0.0000803 0.0002913 + Max gradient component = 1.699E-03 + RMS gradient = 6.830E-04 + Gradient time: CPU 6.08 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2940831600 -0.1873900342 -0.2883018725 + 2 C 0.0164508077 0.3791051667 0.3081358622 + 3 N -1.0654419334 -0.5999881398 0.1901013556 + 4 H 2.1220456891 0.5126110615 -0.1840309217 + 5 H 1.1607617937 -0.3935516497 -1.3516551180 + 6 H 1.5556237436 -1.1225241968 0.2032590880 + 7 H -0.2082286942 1.3367495791 -0.1762599630 + 8 H 0.1673249891 0.5821385826 1.3689107841 + 9 H -1.8779458472 -0.2884970452 0.7071431495 + 10 H -1.3606768551 -0.6702557914 -0.7769446236 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152487610 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 50.000 60.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056874 0.073332 0.081275 0.082943 + 0.083899 0.100236 0.132827 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218724 0.304110 0.340777 0.346596 + 0.347529 0.349032 0.350037 0.364785 0.453836 0.456084 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01520471 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01481520 + Step Taken. Stepsize is 0.171951 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171950 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.189827 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3060859548 -0.1908391186 -0.2958765343 + 2 C 0.0259253790 0.3795777903 0.2911044172 + 3 N -1.0810840735 -0.5732722659 0.1923565859 + 4 H 2.1371933796 0.5033742160 -0.1787628530 + 5 H 1.1824464225 -0.3896275323 -1.3618018254 + 6 H 1.5569344839 -1.1306098555 0.1924270160 + 7 H -0.2414720642 1.3542193454 -0.1340805101 + 8 H 0.1589806402 0.5799714707 1.3547918381 + 9 H -1.8906371214 -0.2606589920 0.7132944141 + 10 H -1.3503761477 -0.7237375253 -0.7730948080 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9413097058 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519452 + N ( 3) 2.466416 1.463948 + H ( 4) 1.089214 2.166461 3.413826 + H ( 5) 1.091330 2.159008 2.751855 1.763115 + H ( 6) 1.088363 2.152764 2.696251 1.773242 1.762079 + H ( 7) 2.192788 1.096453 2.127612 2.526655 2.564341 3.084680 + H ( 8) 2.152837 1.090547 2.054017 2.504193 3.060635 2.496288 + H ( 9) 3.352960 2.064306 1.012166 4.195585 3.710323 3.593587 + H ( 10) 2.751092 2.060105 1.013536 3.744619 2.621716 3.090345 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.725272 + H ( 9) 2.458785 2.306320 + H ( 10) 2.440474 2.916456 1.647931 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000001 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17709 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.64E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0845048340 3.49E-02 + 2 -134.9344715392 1.34E-02 + 3 -135.0989855296 4.02E-03 + 4 -135.1202891393 2.95E-03 + 5 -135.1514486259 2.74E-04 + 6 -135.1517138164 6.52E-05 + 7 -135.1517311393 1.34E-05 + 8 -135.1517319049 2.16E-06 + 9 -135.1517319235 8.35E-07 + 10 -135.1517319264 2.08E-07 + 11 -135.1517319267 3.05E-08 + 12 -135.1517319265 4.63E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.93 s wall 25.23 s + SCF energy in the final basis set = -135.1517319265 + Total energy in the final basis set = -135.1517319265 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.521 -0.980 -0.823 -0.687 -0.561 -0.530 + -0.488 -0.431 -0.429 -0.401 -0.299 + -- Virtual -- + 0.067 0.103 0.110 0.131 0.149 0.167 0.171 0.224 + 0.247 0.296 0.306 0.347 0.370 0.382 0.440 0.461 + 0.479 0.496 0.506 0.517 0.522 0.534 0.549 0.584 + 0.589 0.623 0.641 0.683 0.755 0.778 0.844 0.849 + 0.892 0.947 0.969 1.014 1.021 1.035 1.091 1.116 + 1.125 1.154 1.173 1.200 1.205 1.212 1.263 1.271 + 1.327 1.342 1.379 1.394 1.415 1.423 1.466 1.530 + 1.557 1.574 1.610 1.662 1.683 1.723 1.825 1.862 + 2.231 2.289 2.318 2.334 2.420 2.436 2.494 2.534 + 2.562 2.635 2.674 2.760 2.804 2.812 2.831 2.852 + 2.887 2.914 2.954 2.975 2.987 3.023 3.062 3.079 + 3.084 3.111 3.133 3.162 3.216 3.262 3.284 3.312 + 3.316 3.333 3.390 3.410 3.423 3.439 3.474 3.493 + 3.508 3.524 3.538 3.603 3.617 3.670 3.739 3.752 + 3.756 3.777 3.795 3.823 3.852 3.891 3.918 3.940 + 3.958 3.977 3.999 4.012 4.038 4.073 4.110 4.113 + 4.153 4.164 4.209 4.251 4.284 4.306 4.337 4.343 + 4.387 4.420 4.493 4.633 4.692 4.755 4.784 4.816 + 4.833 4.887 4.906 4.950 5.010 5.036 5.053 5.136 + 5.216 5.276 5.284 5.302 5.321 5.364 5.386 5.441 + 5.488 5.511 5.659 5.735 5.793 5.813 5.864 5.886 + 5.966 6.093 6.130 6.713 12.050 12.905 13.420 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.521 -0.980 -0.823 -0.687 -0.561 -0.530 + -0.488 -0.431 -0.429 -0.401 -0.299 + -- Virtual -- + 0.067 0.103 0.110 0.131 0.149 0.167 0.171 0.224 + 0.247 0.296 0.306 0.347 0.370 0.382 0.440 0.461 + 0.479 0.496 0.506 0.517 0.522 0.534 0.549 0.584 + 0.589 0.623 0.641 0.683 0.755 0.778 0.844 0.849 + 0.892 0.947 0.969 1.014 1.021 1.035 1.091 1.116 + 1.125 1.154 1.173 1.200 1.205 1.212 1.263 1.271 + 1.327 1.342 1.379 1.394 1.415 1.423 1.466 1.530 + 1.557 1.574 1.610 1.662 1.683 1.723 1.825 1.862 + 2.231 2.289 2.318 2.334 2.420 2.436 2.494 2.534 + 2.562 2.635 2.674 2.760 2.804 2.812 2.831 2.852 + 2.887 2.914 2.954 2.975 2.987 3.023 3.062 3.079 + 3.084 3.111 3.133 3.162 3.216 3.262 3.284 3.312 + 3.316 3.333 3.390 3.410 3.423 3.439 3.474 3.493 + 3.508 3.524 3.538 3.603 3.617 3.670 3.739 3.752 + 3.756 3.777 3.795 3.823 3.852 3.891 3.918 3.940 + 3.958 3.977 3.999 4.012 4.038 4.073 4.110 4.113 + 4.153 4.164 4.209 4.251 4.284 4.306 4.337 4.343 + 4.387 4.420 4.493 4.633 4.692 4.755 4.784 4.816 + 4.833 4.887 4.906 4.950 5.010 5.036 5.053 5.136 + 5.216 5.276 5.284 5.302 5.321 5.364 5.386 5.441 + 5.488 5.511 5.659 5.735 5.793 5.813 5.864 5.886 + 5.966 6.093 6.130 6.713 12.050 12.905 13.420 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321391 0.000000 + 2 C -0.109828 0.000000 + 3 N -0.435255 0.000000 + 4 H 0.099722 0.000000 + 5 H 0.101080 0.000000 + 6 H 0.119249 0.000000 + 7 H 0.088137 0.000000 + 8 H 0.107735 0.000000 + 9 H 0.176841 0.000000 + 10 H 0.173711 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4610 Y 1.0149 Z -0.4096 + Tot 1.1875 + Quadrupole Moments (Debye-Ang) + XX -18.8463 XY -0.5714 YY -22.9728 + XZ 0.3570 YZ 1.2789 ZZ -19.8767 + Octopole Moments (Debye-Ang^2) + XXX -13.8397 XXY 2.4333 XYY -0.7346 + YYY 9.1268 XXZ 0.4283 XYZ -1.4523 + YYZ -2.0807 XZZ -4.5870 YZZ 1.9189 + ZZZ -2.7955 + Hexadecapole Moments (Debye-Ang^3) + XXXX -163.0995 XXXY -2.6961 XXYY -39.6969 + XYYY -9.4626 YYYY -64.2901 XXXZ 11.0071 + XXYZ 0.0230 XYYZ 6.8625 YYYZ -2.5849 + XXZZ -35.0629 XYZZ -1.7827 YYZZ -18.9305 + XZZZ 13.6995 YZZZ -1.5123 ZZZZ -46.9695 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0035207 0.0091499 -0.0043497 0.0004679 -0.0003765 0.0005724 + 2 -0.0020480 -0.0028531 0.0057275 -0.0000427 -0.0000002 -0.0002422 + 3 0.0018053 -0.0075338 0.0003603 -0.0001369 0.0001068 -0.0003598 + 7 8 9 10 + 1 -0.0057799 -0.0032690 -0.0010891 0.0011532 + 2 0.0002351 0.0016954 -0.0007062 -0.0017655 + 3 0.0053605 -0.0012476 0.0034479 -0.0018026 + Max gradient component = 9.150E-03 + RMS gradient = 3.265E-03 + Gradient time: CPU 5.98 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3060859548 -0.1908391186 -0.2958765343 + 2 C 0.0259253790 0.3795777903 0.2911044172 + 3 N -1.0810840735 -0.5732722659 0.1923565859 + 4 H 2.1371933796 0.5033742160 -0.1787628530 + 5 H 1.1824464225 -0.3896275323 -1.3618018254 + 6 H 1.5569344839 -1.1306098555 0.1924270160 + 7 H -0.2414720642 1.3542193454 -0.1340805101 + 8 H 0.1589806402 0.5799714707 1.3547918381 + 9 H -1.8906371214 -0.2606589920 0.7132944141 + 10 H -1.3503761477 -0.7237375253 -0.7730948080 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151731927 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 59.852 60.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.960910 0.045000 0.061657 0.073634 0.082151 0.082994 + 0.083907 0.114938 0.139228 0.160000 0.161490 0.226321 + 0.310820 0.340879 0.346598 0.348327 0.349148 0.350068 + 0.365356 0.454363 0.459503 1.045205 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003781 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00077246 + Step Taken. Stepsize is 0.078191 + + Maximum Tolerance Cnvgd? + Gradient 0.006630 0.000300 NO + Displacement 0.032224 0.001200 NO + Energy change 0.000756 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.104675 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2930530766 -0.1879778576 -0.2963294652 + 2 C 0.0233360819 0.3842734969 0.2992746319 + 3 N -1.0746558129 -0.5768494163 0.1954165915 + 4 H 2.1266626181 0.5028552813 -0.1803332957 + 5 H 1.1652411336 -0.3839745856 -1.3623790600 + 6 H 1.5394086462 -1.1294413624 0.1905730301 + 7 H -0.2189930798 1.3619808170 -0.1351065794 + 8 H 0.1702113735 0.5815556115 1.3631742905 + 9 H -1.8928409370 -0.2605760899 0.6964397765 + 10 H -1.3274262471 -0.7434483622 -0.7703721796 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1241604731 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.514727 + N ( 3) 2.449302 1.462918 + H ( 4) 1.088857 2.160571 3.399322 + H ( 5) 1.091427 2.157602 2.735154 1.762961 + H ( 6) 1.088172 2.145140 2.671837 1.773931 1.762777 + H ( 7) 2.171324 1.096960 2.144870 2.498448 2.543750 3.066794 + H ( 8) 2.146371 1.091959 2.062827 2.493253 3.057936 2.485398 + H ( 9) 3.337781 2.060414 1.010188 4.184252 3.688608 3.576474 + H ( 10) 2.720326 2.059238 1.012125 3.719160 2.587100 3.048139 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.733606 + H ( 9) 2.475061 2.325920 + H ( 10) 2.462726 2.924137 1.644505 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000001 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17709 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.48E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0941554154 3.50E-02 + 2 -134.9354058325 1.34E-02 + 3 -135.0993869718 4.02E-03 + 4 -135.1207626656 2.95E-03 + 5 -135.1519801753 2.72E-04 + 6 -135.1522411510 6.53E-05 + 7 -135.1522584915 1.33E-05 + 8 -135.1522592539 2.11E-06 + 9 -135.1522592719 7.95E-07 + 10 -135.1522592746 2.13E-07 + 11 -135.1522592749 3.11E-08 + 12 -135.1522592748 4.76E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 25.72 s + SCF energy in the final basis set = -135.1522592748 + Total energy in the final basis set = -135.1522592748 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.520 -0.982 -0.824 -0.687 -0.561 -0.531 + -0.489 -0.429 -0.427 -0.402 -0.300 + -- Virtual -- + 0.068 0.103 0.110 0.131 0.149 0.166 0.172 0.224 + 0.247 0.296 0.308 0.349 0.370 0.381 0.441 0.462 + 0.476 0.496 0.507 0.517 0.523 0.535 0.550 0.584 + 0.589 0.621 0.641 0.686 0.753 0.780 0.846 0.851 + 0.890 0.948 0.970 1.013 1.020 1.037 1.093 1.116 + 1.126 1.157 1.175 1.200 1.205 1.212 1.260 1.267 + 1.326 1.341 1.380 1.394 1.415 1.424 1.468 1.530 + 1.555 1.572 1.610 1.664 1.684 1.724 1.825 1.867 + 2.232 2.292 2.320 2.336 2.424 2.438 2.491 2.539 + 2.563 2.635 2.674 2.762 2.803 2.814 2.833 2.852 + 2.887 2.915 2.956 2.978 2.985 3.023 3.065 3.079 + 3.083 3.110 3.134 3.162 3.215 3.259 3.285 3.314 + 3.323 3.341 3.390 3.409 3.423 3.437 3.472 3.490 + 3.511 3.525 3.539 3.609 3.627 3.670 3.739 3.754 + 3.762 3.784 3.802 3.820 3.849 3.893 3.913 3.939 + 3.958 3.977 4.000 4.010 4.034 4.074 4.110 4.118 + 4.154 4.167 4.207 4.255 4.286 4.310 4.338 4.350 + 4.393 4.426 4.497 4.629 4.691 4.757 4.790 4.817 + 4.831 4.878 4.908 4.951 5.005 5.038 5.052 5.133 + 5.219 5.277 5.289 5.307 5.331 5.375 5.392 5.453 + 5.488 5.519 5.666 5.739 5.797 5.810 5.862 5.890 + 5.969 6.099 6.131 6.719 12.083 12.935 13.457 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.520 -0.982 -0.824 -0.687 -0.561 -0.531 + -0.489 -0.429 -0.427 -0.402 -0.300 + -- Virtual -- + 0.068 0.103 0.110 0.131 0.149 0.166 0.172 0.224 + 0.247 0.296 0.308 0.349 0.370 0.381 0.441 0.462 + 0.476 0.496 0.507 0.517 0.523 0.535 0.550 0.584 + 0.589 0.621 0.641 0.686 0.753 0.780 0.846 0.851 + 0.890 0.948 0.970 1.013 1.020 1.037 1.093 1.116 + 1.126 1.157 1.175 1.200 1.205 1.212 1.260 1.267 + 1.326 1.341 1.380 1.394 1.415 1.424 1.468 1.530 + 1.555 1.572 1.610 1.664 1.684 1.724 1.825 1.867 + 2.232 2.292 2.320 2.336 2.424 2.438 2.491 2.539 + 2.563 2.635 2.674 2.762 2.803 2.814 2.833 2.852 + 2.887 2.915 2.956 2.978 2.985 3.023 3.065 3.079 + 3.083 3.110 3.134 3.162 3.215 3.259 3.285 3.314 + 3.323 3.341 3.390 3.409 3.423 3.437 3.472 3.490 + 3.511 3.525 3.539 3.609 3.627 3.670 3.739 3.754 + 3.762 3.784 3.802 3.820 3.849 3.893 3.913 3.939 + 3.958 3.977 4.000 4.010 4.034 4.074 4.110 4.118 + 4.154 4.167 4.207 4.255 4.286 4.310 4.338 4.350 + 4.393 4.426 4.497 4.629 4.691 4.757 4.790 4.817 + 4.831 4.878 4.908 4.951 5.005 5.038 5.052 5.133 + 5.219 5.277 5.289 5.307 5.331 5.375 5.392 5.453 + 5.488 5.519 5.666 5.739 5.797 5.810 5.862 5.890 + 5.969 6.099 6.131 6.719 12.083 12.935 13.457 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322986 0.000000 + 2 C -0.107771 0.000000 + 3 N -0.432121 0.000000 + 4 H 0.098993 0.000000 + 5 H 0.100854 0.000000 + 6 H 0.119069 0.000000 + 7 H 0.086727 0.000000 + 8 H 0.108053 0.000000 + 9 H 0.175828 0.000000 + 10 H 0.173354 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4683 Y 0.9998 Z -0.4334 + Tot 1.1861 + Quadrupole Moments (Debye-Ang) + XX -18.9043 XY -0.4991 YY -22.9239 + XZ 0.3935 YZ 1.3131 ZZ -19.9141 + Octopole Moments (Debye-Ang^2) + XXX -13.8333 XXY 2.4080 XYY -0.7498 + YYY 9.0127 XXZ 0.3785 XYZ -1.4859 + YYZ -2.2071 XZZ -4.4305 YZZ 1.9229 + ZZZ -2.9623 + Hexadecapole Moments (Debye-Ang^3) + XXXX -160.8895 XXXY -2.9041 XXYY -39.3569 + XYYY -9.4946 YYYY -64.5966 XXXZ 10.9150 + XXYZ 0.0524 XYYZ 6.8822 YYYZ -2.5905 + XXZZ -34.8749 XYZZ -1.8596 YYZZ -19.0283 + XZZZ 13.7265 YZZZ -1.5213 ZZZZ -47.2256 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003434 0.0067367 -0.0044832 -0.0001161 -0.0001481 -0.0001023 + 2 -0.0008020 -0.0024211 0.0032804 0.0000676 -0.0000609 0.0000319 + 3 0.0014597 -0.0057878 -0.0013350 0.0000187 0.0000510 -0.0000248 + 7 8 9 10 + 1 -0.0024117 -0.0017357 0.0006964 0.0012205 + 2 0.0008436 0.0017057 -0.0008560 -0.0017892 + 3 0.0038170 -0.0003177 0.0024630 -0.0003440 + Max gradient component = 6.737E-03 + RMS gradient = 2.306E-03 + Gradient time: CPU 6.06 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2930530766 -0.1879778576 -0.2963294652 + 2 C 0.0233360819 0.3842734969 0.2992746319 + 3 N -1.0746558129 -0.5768494163 0.1954165915 + 4 H 2.1266626181 0.5028552813 -0.1803332957 + 5 H 1.1652411336 -0.3839745856 -1.3623790600 + 6 H 1.5394086462 -1.1294413624 0.1905730301 + 7 H -0.2189930798 1.3619808170 -0.1351065794 + 8 H 0.1702113735 0.5815556115 1.3631742905 + 9 H -1.8928409370 -0.2605760899 0.6964397765 + 10 H -1.3274262471 -0.7434483622 -0.7703721796 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152259275 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 60.000 60.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.951536 0.034819 0.045001 0.073088 0.080428 0.083033 + 0.083905 0.103538 0.133498 0.159841 0.160000 0.165847 + 0.231442 0.333285 0.340709 0.346592 0.348607 0.349699 + 0.351407 0.369870 0.454332 0.465761 1.059887 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000004 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00054288 + Step Taken. Stepsize is 0.120770 + + Maximum Tolerance Cnvgd? + Gradient 0.002356 0.000300 NO + Displacement 0.058928 0.001200 NO + Energy change -0.000527 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.124804 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2822689261 -0.1851386017 -0.2966363548 + 2 C 0.0177057625 0.3855265209 0.3144033577 + 3 N -1.0710539077 -0.5797245812 0.2065224216 + 4 H 2.1184105327 0.5039867275 -0.1882308621 + 5 H 1.1445696125 -0.3779150575 -1.3621841084 + 6 H 1.5345747161 -1.1282372296 0.1844220218 + 7 H -0.2022322277 1.3605798069 -0.1390944959 + 8 H 0.1821281056 0.5779157261 1.3772609534 + 9 H -1.9062168399 -0.2484791598 0.6667388482 + 10 H -1.2961578270 -0.7601166188 -0.7628440410 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2470684331 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.515964 + N ( 3) 2.438646 1.459022 + H ( 4) 1.088934 2.163246 3.391599 + H ( 5) 1.091566 2.159539 2.722233 1.761898 + H ( 6) 1.088352 2.146920 2.662828 1.773102 1.762691 + H ( 7) 2.148909 1.097616 2.153853 2.474176 2.516384 3.052109 + H ( 8) 2.143477 1.092572 2.069112 2.491068 3.056872 2.482526 + H ( 9) 3.331448 2.056108 1.009465 4.182679 3.666140 3.584083 + H ( 10) 2.682580 2.049194 1.011377 3.686111 2.542132 3.007636 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749180 + H ( 9) 2.478306 2.355622 + H ( 10) 2.466392 2.925014 1.636353 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2581 shell pairs + There are 17713 function pairs ( 22189 Cartesian) + Smallest overlap matrix eigenvalue = 8.37E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1001005331 3.50E-02 + 2 -134.9356940121 1.35E-02 + 3 -135.0996114802 4.03E-03 + 4 -135.1210945420 2.95E-03 + 5 -135.1523188743 2.70E-04 + 6 -135.1525770263 6.51E-05 + 7 -135.1525942664 1.33E-05 + 8 -135.1525950240 2.08E-06 + 9 -135.1525950416 7.62E-07 + 10 -135.1525950441 2.17E-07 + 11 -135.1525950443 3.12E-08 + 12 -135.1525950442 4.75E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 26.14 s + SCF energy in the final basis set = -135.1525950442 + Total energy in the final basis set = -135.1525950442 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.520 -0.984 -0.824 -0.686 -0.561 -0.533 + -0.489 -0.429 -0.425 -0.404 -0.302 + -- Virtual -- + 0.068 0.103 0.110 0.132 0.148 0.166 0.173 0.224 + 0.246 0.296 0.309 0.349 0.371 0.380 0.441 0.463 + 0.474 0.496 0.506 0.515 0.522 0.536 0.550 0.584 + 0.588 0.620 0.642 0.688 0.750 0.783 0.847 0.851 + 0.889 0.948 0.971 1.011 1.017 1.042 1.096 1.114 + 1.125 1.160 1.176 1.198 1.207 1.214 1.257 1.264 + 1.325 1.339 1.380 1.391 1.413 1.425 1.472 1.530 + 1.553 1.569 1.609 1.665 1.684 1.728 1.824 1.870 + 2.231 2.295 2.322 2.341 2.424 2.438 2.486 2.539 + 2.566 2.634 2.672 2.762 2.803 2.817 2.834 2.853 + 2.889 2.913 2.957 2.977 2.983 3.020 3.069 3.075 + 3.087 3.110 3.136 3.160 3.212 3.257 3.287 3.314 + 3.330 3.350 3.387 3.406 3.423 3.437 3.470 3.487 + 3.511 3.521 3.539 3.613 3.637 3.669 3.737 3.757 + 3.764 3.790 3.808 3.820 3.844 3.894 3.902 3.933 + 3.959 3.971 4.001 4.008 4.033 4.077 4.107 4.120 + 4.154 4.171 4.206 4.258 4.285 4.313 4.337 4.355 + 4.411 4.426 4.503 4.631 4.692 4.759 4.795 4.819 + 4.828 4.865 4.906 4.949 5.005 5.039 5.049 5.134 + 5.217 5.275 5.292 5.312 5.338 5.381 5.392 5.464 + 5.487 5.529 5.664 5.741 5.800 5.808 5.857 5.890 + 5.974 6.098 6.134 6.727 12.120 12.969 13.452 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.520 -0.984 -0.824 -0.686 -0.561 -0.533 + -0.489 -0.429 -0.425 -0.404 -0.302 + -- Virtual -- + 0.068 0.103 0.110 0.132 0.148 0.166 0.173 0.224 + 0.246 0.296 0.309 0.349 0.371 0.380 0.441 0.463 + 0.474 0.496 0.506 0.515 0.522 0.536 0.550 0.584 + 0.588 0.620 0.642 0.688 0.750 0.783 0.847 0.851 + 0.889 0.948 0.971 1.011 1.017 1.042 1.096 1.114 + 1.125 1.160 1.176 1.198 1.207 1.214 1.257 1.264 + 1.325 1.339 1.380 1.391 1.413 1.425 1.472 1.530 + 1.553 1.569 1.609 1.665 1.684 1.728 1.824 1.870 + 2.231 2.295 2.322 2.341 2.424 2.438 2.486 2.539 + 2.566 2.634 2.672 2.762 2.803 2.817 2.834 2.853 + 2.889 2.913 2.957 2.977 2.983 3.020 3.069 3.075 + 3.087 3.110 3.136 3.160 3.212 3.257 3.287 3.314 + 3.330 3.350 3.387 3.406 3.423 3.437 3.470 3.487 + 3.511 3.521 3.539 3.613 3.637 3.669 3.737 3.757 + 3.764 3.790 3.808 3.820 3.844 3.894 3.902 3.933 + 3.959 3.971 4.001 4.008 4.033 4.077 4.107 4.120 + 4.154 4.171 4.206 4.258 4.285 4.313 4.337 4.355 + 4.411 4.426 4.503 4.631 4.692 4.759 4.795 4.819 + 4.828 4.865 4.906 4.949 5.005 5.039 5.049 5.134 + 5.217 5.275 5.292 5.312 5.338 5.381 5.392 5.464 + 5.487 5.529 5.664 5.741 5.800 5.808 5.857 5.890 + 5.974 6.098 6.134 6.727 12.120 12.969 13.452 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325819 0.000000 + 2 C -0.106268 0.000000 + 3 N -0.426308 0.000000 + 4 H 0.099123 0.000000 + 5 H 0.100518 0.000000 + 6 H 0.119014 0.000000 + 7 H 0.084915 0.000000 + 8 H 0.108798 0.000000 + 9 H 0.174386 0.000000 + 10 H 0.171640 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4640 Y 0.9991 Z -0.4866 + Tot 1.2043 + Quadrupole Moments (Debye-Ang) + XX -18.9259 XY -0.4999 YY -22.9106 + XZ 0.4642 YZ 1.3558 ZZ -20.0021 + Octopole Moments (Debye-Ang^2) + XXX -13.7822 XXY 2.5149 XYY -0.6886 + YYY 8.9113 XXZ 0.2086 XYZ -1.5556 + YYZ -2.4434 XZZ -4.1746 YZZ 1.9948 + ZZZ -3.3341 + Hexadecapole Moments (Debye-Ang^3) + XXXX -158.8501 XXXY -3.2692 XXYY -39.1578 + XYYY -9.4913 YYYY -64.7052 XXXZ 11.0147 + XXYZ 0.1241 XYYZ 6.9862 YYYZ -2.5483 + XXZZ -35.0027 XYZZ -1.9769 YYZZ -19.1762 + XZZZ 14.0194 YZZZ -1.4696 ZZZZ -47.7564 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0008354 0.0007094 -0.0025603 -0.0000080 0.0001346 -0.0002650 + 2 0.0004142 -0.0024360 0.0023394 -0.0000125 -0.0001204 0.0001209 + 3 0.0004668 -0.0023524 -0.0014897 -0.0001099 0.0000199 0.0000990 + 7 8 9 10 + 1 0.0004685 -0.0002604 0.0014592 0.0011574 + 2 0.0007893 0.0008213 -0.0009462 -0.0009701 + 3 0.0009999 0.0004260 0.0011089 0.0008316 + Max gradient component = 2.560E-03 + RMS gradient = 1.117E-03 + Gradient time: CPU 6.00 s wall 6.51 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2822689261 -0.1851386017 -0.2966363548 + 2 C 0.0177057625 0.3855265209 0.3144033577 + 3 N -1.0710539077 -0.5797245812 0.2065224216 + 4 H 2.1184105327 0.5039867275 -0.1882308621 + 5 H 1.1445696125 -0.3779150575 -1.3621841084 + 6 H 1.5345747161 -1.1282372296 0.1844220218 + 7 H -0.2022322277 1.3605798069 -0.1390944959 + 8 H 0.1821281056 0.5779157261 1.3772609534 + 9 H -1.9062168399 -0.2484791598 0.6667388482 + 10 H -1.2961578270 -0.7601166188 -0.7628440410 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152595044 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 60.000 60.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.937393 0.022249 0.045001 0.073606 0.081086 0.083035 + 0.083910 0.111006 0.139459 0.159950 0.160000 0.161083 + 0.166372 0.232424 0.334925 0.341062 0.346587 0.349004 + 0.349867 0.356135 0.370045 0.454594 0.474872 1.084647 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000064 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00011607 + Step Taken. Stepsize is 0.065659 + + Maximum Tolerance Cnvgd? + Gradient 0.001326 0.000300 NO + Displacement 0.035507 0.001200 NO + Energy change -0.000336 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.062182 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2799085668 -0.1849621724 -0.2964599136 + 2 C 0.0166098646 0.3852465972 0.3225219537 + 3 N -1.0697873411 -0.5821676425 0.2129323805 + 4 H 2.1156046814 0.5053794659 -0.1930506383 + 5 H 1.1345926441 -0.3765172193 -1.3613443078 + 6 H 1.5384581495 -1.1283753777 0.1812232622 + 7 H -0.2026715214 1.3565622103 -0.1388673885 + 8 H 0.1885899080 0.5756890685 1.3838265151 + 9 H -1.9136508751 -0.2371852764 0.6489416965 + 10 H -1.2836572236 -0.7652721208 -0.7593658193 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2469311174 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517959 + N ( 3) 2.436868 1.458821 + H ( 4) 1.088877 2.164723 3.390325 + H ( 5) 1.091691 2.159994 2.716603 1.762111 + H ( 6) 1.088603 2.151055 2.665013 1.772663 1.762927 + H ( 7) 2.144569 1.097460 2.152749 2.470193 2.507247 3.051050 + H ( 8) 2.143112 1.091885 2.072472 2.490958 3.055746 2.484398 + H ( 9) 3.330966 2.054234 1.010556 4.182733 3.654101 3.595836 + H ( 10) 2.668878 2.045695 1.012241 3.672908 2.522190 2.996813 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.755405 + H ( 9) 2.467413 2.370704 + H ( 10) 2.460839 2.925570 1.630674 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2581 shell pairs + There are 17713 function pairs ( 22189 Cartesian) + Smallest overlap matrix eigenvalue = 8.35E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0984367524 3.50E-02 + 2 -134.9354375516 1.35E-02 + 3 -135.0996153261 4.03E-03 + 4 -135.1211263661 2.95E-03 + 5 -135.1523930477 2.72E-04 + 6 -135.1526548299 6.53E-05 + 7 -135.1526721194 1.33E-05 + 8 -135.1526728772 2.07E-06 + 9 -135.1526728948 7.54E-07 + 10 -135.1526728972 2.19E-07 + 11 -135.1526728974 3.13E-08 + 12 -135.1526728973 4.76E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.42 s wall 25.65 s + SCF energy in the final basis set = -135.1526728973 + Total energy in the final basis set = -135.1526728973 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.560 -0.534 + -0.490 -0.429 -0.423 -0.404 -0.303 + -- Virtual -- + 0.068 0.103 0.110 0.132 0.147 0.166 0.173 0.223 + 0.246 0.296 0.309 0.349 0.371 0.380 0.441 0.463 + 0.474 0.496 0.506 0.513 0.522 0.536 0.549 0.584 + 0.588 0.620 0.641 0.688 0.748 0.784 0.848 0.850 + 0.889 0.947 0.971 1.010 1.015 1.045 1.097 1.113 + 1.123 1.161 1.176 1.197 1.208 1.214 1.257 1.264 + 1.325 1.338 1.380 1.389 1.411 1.426 1.473 1.530 + 1.551 1.569 1.610 1.666 1.683 1.729 1.822 1.870 + 2.230 2.296 2.323 2.344 2.422 2.436 2.483 2.538 + 2.568 2.633 2.670 2.762 2.803 2.817 2.834 2.853 + 2.890 2.910 2.956 2.975 2.983 3.019 3.068 3.074 + 3.087 3.110 3.137 3.158 3.212 3.257 3.288 3.313 + 3.332 3.353 3.385 3.405 3.423 3.437 3.469 3.486 + 3.509 3.517 3.537 3.613 3.639 3.670 3.734 3.759 + 3.763 3.792 3.808 3.822 3.842 3.893 3.896 3.930 + 3.959 3.968 4.001 4.007 4.033 4.077 4.105 4.119 + 4.153 4.172 4.203 4.259 4.283 4.313 4.335 4.355 + 4.422 4.424 4.506 4.634 4.693 4.759 4.796 4.819 + 4.827 4.860 4.905 4.947 5.007 5.037 5.047 5.136 + 5.215 5.273 5.292 5.313 5.339 5.383 5.389 5.465 + 5.487 5.532 5.656 5.740 5.799 5.807 5.852 5.886 + 5.972 6.092 6.131 6.730 12.128 12.957 13.441 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.560 -0.534 + -0.490 -0.429 -0.423 -0.404 -0.303 + -- Virtual -- + 0.068 0.103 0.110 0.132 0.147 0.166 0.173 0.223 + 0.246 0.296 0.309 0.349 0.371 0.380 0.441 0.463 + 0.474 0.496 0.506 0.513 0.522 0.536 0.549 0.584 + 0.588 0.620 0.641 0.688 0.748 0.784 0.848 0.850 + 0.889 0.947 0.971 1.010 1.015 1.045 1.097 1.113 + 1.123 1.161 1.176 1.197 1.208 1.214 1.257 1.264 + 1.325 1.338 1.380 1.389 1.411 1.426 1.473 1.530 + 1.551 1.569 1.610 1.666 1.683 1.729 1.822 1.870 + 2.230 2.296 2.323 2.344 2.422 2.436 2.483 2.538 + 2.568 2.633 2.670 2.762 2.803 2.817 2.834 2.853 + 2.890 2.910 2.956 2.975 2.983 3.019 3.068 3.074 + 3.087 3.110 3.137 3.158 3.212 3.257 3.288 3.313 + 3.332 3.353 3.385 3.405 3.423 3.437 3.469 3.486 + 3.509 3.517 3.537 3.613 3.639 3.670 3.734 3.759 + 3.763 3.792 3.808 3.822 3.842 3.893 3.896 3.930 + 3.959 3.968 4.001 4.007 4.033 4.077 4.105 4.119 + 4.153 4.172 4.203 4.259 4.283 4.313 4.335 4.355 + 4.422 4.424 4.506 4.634 4.693 4.759 4.796 4.819 + 4.827 4.860 4.905 4.947 5.007 5.037 5.047 5.136 + 5.215 5.273 5.292 5.313 5.339 5.383 5.389 5.465 + 5.487 5.532 5.656 5.740 5.799 5.807 5.852 5.886 + 5.972 6.092 6.131 6.730 12.128 12.957 13.441 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326887 0.000000 + 2 C -0.106770 0.000000 + 3 N -0.423507 0.000000 + 4 H 0.099427 0.000000 + 5 H 0.100294 0.000000 + 6 H 0.119283 0.000000 + 7 H 0.084930 0.000000 + 8 H 0.109529 0.000000 + 9 H 0.173208 0.000000 + 10 H 0.170493 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4525 Y 1.0161 Z -0.5188 + Tot 1.2273 + Quadrupole Moments (Debye-Ang) + XX -18.9313 XY -0.5494 YY -22.9155 + XZ 0.5240 YZ 1.3831 ZZ -20.0590 + Octopole Moments (Debye-Ang^2) + XXX -13.7658 XXY 2.6329 XYY -0.6393 + YYY 8.9407 XXZ 0.0764 XYZ -1.6040 + YYZ -2.5647 XZZ -4.0453 YZZ 2.0621 + ZZZ -3.5504 + Hexadecapole Moments (Debye-Ang^3) + XXXX -158.3115 XXXY -3.5207 XXYY -39.1428 + XYYY -9.5207 YYYY -64.7459 XXXZ 11.1787 + XXYZ 0.1824 XYYZ 7.0476 YYYZ -2.5247 + XXZZ -35.1930 XYZZ -2.0385 YYZZ -19.2562 + XZZZ 14.1995 YZZZ -1.4416 ZZZZ -48.0328 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004476 -0.0012207 -0.0007621 -0.0000433 0.0000480 -0.0000455 + 2 0.0002923 -0.0014167 0.0017100 -0.0000271 -0.0001293 -0.0000228 + 3 0.0001199 -0.0001921 -0.0010937 -0.0001075 -0.0000272 0.0000456 + 7 8 9 10 + 1 0.0007157 0.0002919 0.0009127 0.0005509 + 2 0.0004106 0.0003622 -0.0005671 -0.0006122 + 3 -0.0000361 0.0002009 0.0005266 0.0005635 + Max gradient component = 1.710E-03 + RMS gradient = 6.309E-04 + Gradient time: CPU 6.06 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2799085668 -0.1849621724 -0.2964599136 + 2 C 0.0166098646 0.3852465972 0.3225219537 + 3 N -1.0697873411 -0.5821676425 0.2129323805 + 4 H 2.1156046814 0.5053794659 -0.1930506383 + 5 H 1.1345926441 -0.3765172193 -1.3613443078 + 6 H 1.5384581495 -1.1283753777 0.1812232622 + 7 H -0.2026715214 1.3565622103 -0.1388673885 + 8 H 0.1885899080 0.5756890685 1.3838265151 + 9 H -1.9136508751 -0.2371852764 0.6489416965 + 10 H -1.2836572236 -0.7652721208 -0.7593658193 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152672897 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 60.000 60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016067 0.045012 0.074373 0.081329 0.083135 0.083914 + 0.109741 0.135401 0.159900 0.160000 0.160004 0.162002 + 0.165005 0.233067 0.330121 0.340770 0.346617 0.348271 + 0.349739 0.350625 0.375825 0.454490 0.459691 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004914 + Step Taken. Stepsize is 0.043680 + + Maximum Tolerance Cnvgd? + Gradient 0.000859 0.000300 NO + Displacement 0.021813 0.001200 NO + Energy change -0.000078 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.037853 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2802673173 -0.1850228224 -0.2967995820 + 2 C 0.0173213324 0.3842623283 0.3263394341 + 3 N -1.0694531781 -0.5852194019 0.2177837141 + 4 H 2.1154196079 0.5064128430 -0.1962781323 + 5 H 1.1305932418 -0.3764792310 -1.3611002927 + 6 H 1.5420583514 -1.1279931062 0.1799896099 + 7 H -0.2073533853 1.3526078037 -0.1376160573 + 8 H 0.1911997542 0.5735193968 1.3868645449 + 9 H -1.9177281924 -0.2281011819 0.6381467519 + 10 H -1.2783279961 -0.7655890955 -0.7569722501 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2146575519 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519020 + N ( 3) 2.438471 1.460397 + H ( 4) 1.088883 2.165656 3.392127 + H ( 5) 1.091693 2.159990 2.715999 1.762439 + H ( 6) 1.088603 2.152477 2.667588 1.772457 1.763246 + H ( 7) 2.145382 1.097008 2.150511 2.472804 2.505346 3.051999 + H ( 8) 2.143870 1.091222 2.073324 2.492683 3.055531 2.485259 + H ( 9) 3.332140 2.053443 1.011834 4.183546 3.648461 3.604142 + H ( 10) 2.663687 2.043142 1.013070 3.667409 2.513818 2.993963 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.757801 + H ( 9) 2.454757 2.377131 + H ( 10) 2.453028 2.923826 1.626064 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17703 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.36E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0953603579 3.50E-02 + 2 -134.9351271644 1.35E-02 + 3 -135.0996180585 4.03E-03 + 4 -135.1211296433 2.95E-03 + 5 -135.1524184641 2.75E-04 + 6 -135.1526857802 6.55E-05 + 7 -135.1527031788 1.33E-05 + 8 -135.1527039400 2.09E-06 + 9 -135.1527039578 7.61E-07 + 10 -135.1527039603 2.20E-07 + 11 -135.1527039605 3.13E-08 + 12 -135.1527039604 4.78E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.34 s wall 25.63 s + SCF energy in the final basis set = -135.1527039604 + Total energy in the final basis set = -135.1527039604 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.430 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.147 0.165 0.173 0.222 + 0.246 0.296 0.309 0.349 0.371 0.380 0.440 0.462 + 0.474 0.496 0.506 0.512 0.522 0.536 0.549 0.584 + 0.588 0.619 0.641 0.687 0.747 0.784 0.848 0.850 + 0.890 0.947 0.971 1.009 1.015 1.047 1.097 1.112 + 1.122 1.162 1.175 1.197 1.208 1.214 1.258 1.265 + 1.325 1.338 1.380 1.388 1.410 1.426 1.472 1.530 + 1.550 1.569 1.610 1.666 1.680 1.729 1.820 1.869 + 2.230 2.296 2.322 2.346 2.420 2.435 2.481 2.536 + 2.570 2.633 2.670 2.761 2.802 2.816 2.834 2.852 + 2.891 2.907 2.956 2.972 2.983 3.019 3.068 3.074 + 3.088 3.110 3.137 3.158 3.212 3.257 3.289 3.312 + 3.333 3.354 3.383 3.404 3.424 3.437 3.469 3.487 + 3.507 3.513 3.535 3.611 3.639 3.671 3.732 3.760 + 3.761 3.792 3.806 3.824 3.842 3.889 3.894 3.930 + 3.958 3.966 4.001 4.006 4.033 4.076 4.105 4.117 + 4.150 4.172 4.201 4.259 4.281 4.313 4.334 4.354 + 4.420 4.433 4.506 4.637 4.694 4.760 4.797 4.819 + 4.827 4.858 4.903 4.947 5.009 5.036 5.046 5.137 + 5.212 5.271 5.292 5.313 5.339 5.382 5.388 5.463 + 5.489 5.535 5.648 5.738 5.797 5.806 5.849 5.881 + 5.969 6.085 6.127 6.733 12.126 12.932 13.436 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.430 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.147 0.165 0.173 0.222 + 0.246 0.296 0.309 0.349 0.371 0.380 0.440 0.462 + 0.474 0.496 0.506 0.512 0.522 0.536 0.549 0.584 + 0.588 0.619 0.641 0.687 0.747 0.784 0.848 0.850 + 0.890 0.947 0.971 1.009 1.015 1.047 1.097 1.112 + 1.122 1.162 1.175 1.197 1.208 1.214 1.258 1.265 + 1.325 1.338 1.380 1.388 1.410 1.426 1.472 1.530 + 1.550 1.569 1.610 1.666 1.680 1.729 1.820 1.869 + 2.230 2.296 2.322 2.346 2.420 2.435 2.481 2.536 + 2.570 2.633 2.670 2.761 2.802 2.816 2.834 2.852 + 2.891 2.907 2.956 2.972 2.983 3.019 3.068 3.074 + 3.088 3.110 3.137 3.158 3.212 3.257 3.289 3.312 + 3.333 3.354 3.383 3.404 3.424 3.437 3.469 3.487 + 3.507 3.513 3.535 3.611 3.639 3.671 3.732 3.760 + 3.761 3.792 3.806 3.824 3.842 3.889 3.894 3.930 + 3.958 3.966 4.001 4.006 4.033 4.076 4.105 4.117 + 4.150 4.172 4.201 4.259 4.281 4.313 4.334 4.354 + 4.420 4.433 4.506 4.637 4.694 4.760 4.797 4.819 + 4.827 4.858 4.903 4.947 5.009 5.036 5.046 5.137 + 5.212 5.271 5.292 5.313 5.339 5.382 5.388 5.463 + 5.489 5.535 5.648 5.738 5.797 5.806 5.849 5.881 + 5.969 6.085 6.127 6.733 12.126 12.932 13.436 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327216 0.000000 + 2 C -0.107894 0.000000 + 3 N -0.421835 0.000000 + 4 H 0.099771 0.000000 + 5 H 0.100222 0.000000 + 6 H 0.119566 0.000000 + 7 H 0.085530 0.000000 + 8 H 0.110057 0.000000 + 9 H 0.172294 0.000000 + 10 H 0.169507 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4398 Y 1.0389 Z -0.5410 + Tot 1.2511 + Quadrupole Moments (Debye-Ang) + XX -18.9326 XY -0.6063 YY -22.9313 + XZ 0.5652 YZ 1.3991 ZZ -20.0971 + Octopole Moments (Debye-Ang^2) + XXX -13.7501 XXY 2.7523 XYY -0.5990 + YYY 9.0306 XXZ -0.0226 XYZ -1.6380 + YYZ -2.6308 XZZ -3.9714 YZZ 2.1211 + ZZZ -3.6820 + Hexadecapole Moments (Debye-Ang^3) + XXXX -158.2622 XXXY -3.7312 XXYY -39.2007 + XYYY -9.5969 YYYY -64.7874 XXXZ 11.3522 + XXYZ 0.2310 XYYZ 7.0956 YYYZ -2.4831 + XXZZ -35.3592 XYZZ -2.0961 YYZZ -19.3128 + XZZZ 14.3382 YZZZ -1.4013 ZZZZ -48.1935 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000965 -0.0011424 0.0000899 -0.0000170 -0.0000453 0.0000218 + 2 0.0000121 -0.0004485 0.0008731 -0.0000152 -0.0001028 -0.0000228 + 3 -0.0000753 0.0005520 -0.0004029 -0.0001110 -0.0000313 0.0000285 + 7 8 9 10 + 1 0.0003751 0.0002679 0.0001952 0.0001583 + 2 0.0000618 0.0000355 -0.0001747 -0.0002184 + 3 -0.0003248 -0.0000644 0.0001753 0.0002539 + Max gradient component = 1.142E-03 + RMS gradient = 3.342E-04 + Gradient time: CPU 6.06 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2802673173 -0.1850228224 -0.2967995820 + 2 C 0.0173213324 0.3842623283 0.3263394341 + 3 N -1.0694531781 -0.5852194019 0.2177837141 + 4 H 2.1154196079 0.5064128430 -0.1962781323 + 5 H 1.1305932418 -0.3764792310 -1.3611002927 + 6 H 1.5420583514 -1.1279931062 0.1799896099 + 7 H -0.2073533853 1.3526078037 -0.1376160573 + 8 H 0.1911997542 0.5735193968 1.3868645449 + 9 H -1.9177281924 -0.2281011819 0.6381467519 + 10 H -1.2783279961 -0.7655890955 -0.7569722501 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152703960 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 60.000 60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015653 0.045037 0.068733 0.079918 0.083108 0.083920 + 0.095063 0.133406 0.159611 0.159996 0.160377 0.161892 + 0.165419 0.231170 0.328808 0.340080 0.346348 0.346828 + 0.349209 0.350174 0.373526 0.453958 0.458822 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001097 + Step Taken. Stepsize is 0.015889 + + Maximum Tolerance Cnvgd? + Gradient 0.000542 0.000300 NO + Displacement 0.007944 0.001200 NO + Energy change -0.000031 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.012538 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2809571269 -0.1850506499 -0.2971166837 + 2 C 0.0182729409 0.3837807768 0.3264194580 + 3 N -1.0692363427 -0.5871637220 0.2192402819 + 4 H 2.1160051026 0.5065311435 -0.1968358793 + 5 H 1.1308541381 -0.3768005519 -1.3612441389 + 6 H 1.5429768449 -1.1277587121 0.1799967677 + 7 H -0.2108326505 1.3513015801 -0.1364816963 + 8 H 0.1911558242 0.5728881438 1.3870375532 + 9 H -1.9176931835 -0.2246240854 0.6357317325 + 10 H -1.2784629480 -0.7647063902 -0.7563896545 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1952418266 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518795 + N ( 3) 2.439617 1.461813 + H ( 4) 1.088874 2.165489 3.393383 + H ( 5) 1.091635 2.159752 2.717091 1.762567 + H ( 6) 1.088572 2.151956 2.667853 1.772362 1.763294 + H ( 7) 2.147468 1.096751 2.149661 2.476177 2.507290 3.053154 + H ( 8) 2.144415 1.091128 2.073176 2.493612 3.055813 2.485270 + H ( 9) 3.332137 2.052753 1.012314 4.183118 3.647562 3.605494 + H ( 10) 2.664125 2.042798 1.013485 3.667637 2.514185 2.994854 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.757451 + H ( 9) 2.448107 2.376495 + H ( 10) 2.449818 2.922878 1.624286 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17703 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.36E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0938140138 3.50E-02 + 2 -134.9349873630 1.35E-02 + 3 -135.0996175390 4.03E-03 + 4 -135.1211238670 2.95E-03 + 5 -135.1524219514 2.76E-04 + 6 -135.1526922445 6.56E-05 + 7 -135.1527097297 1.33E-05 + 8 -135.1527104940 2.10E-06 + 9 -135.1527105119 7.68E-07 + 10 -135.1527105144 2.20E-07 + 11 -135.1527105147 3.12E-08 + 12 -135.1527105146 4.80E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.08 s wall 25.62 s + SCF energy in the final basis set = -135.1527105146 + Total energy in the final basis set = -135.1527105146 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.430 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.147 0.165 0.173 0.222 + 0.245 0.296 0.309 0.349 0.371 0.380 0.440 0.462 + 0.474 0.496 0.506 0.511 0.522 0.536 0.549 0.584 + 0.589 0.619 0.641 0.687 0.746 0.784 0.848 0.850 + 0.890 0.946 0.971 1.009 1.015 1.048 1.097 1.112 + 1.122 1.162 1.175 1.197 1.208 1.214 1.259 1.266 + 1.325 1.338 1.380 1.388 1.410 1.425 1.472 1.530 + 1.549 1.570 1.610 1.667 1.679 1.729 1.820 1.869 + 2.230 2.297 2.322 2.347 2.419 2.435 2.481 2.536 + 2.570 2.633 2.670 2.761 2.802 2.816 2.834 2.851 + 2.891 2.906 2.956 2.971 2.983 3.019 3.068 3.074 + 3.088 3.110 3.137 3.158 3.213 3.257 3.289 3.311 + 3.333 3.354 3.383 3.404 3.424 3.437 3.469 3.488 + 3.507 3.512 3.534 3.610 3.637 3.671 3.732 3.760 + 3.761 3.792 3.805 3.824 3.842 3.888 3.893 3.931 + 3.958 3.966 4.001 4.007 4.032 4.076 4.105 4.116 + 4.149 4.171 4.200 4.259 4.281 4.314 4.333 4.353 + 4.419 4.436 4.506 4.638 4.694 4.761 4.798 4.819 + 4.827 4.858 4.901 4.947 5.010 5.035 5.045 5.137 + 5.211 5.271 5.292 5.312 5.339 5.382 5.388 5.461 + 5.490 5.535 5.644 5.737 5.797 5.806 5.847 5.879 + 5.968 6.081 6.125 6.734 12.120 12.916 13.438 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.430 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.147 0.165 0.173 0.222 + 0.245 0.296 0.309 0.349 0.371 0.380 0.440 0.462 + 0.474 0.496 0.506 0.511 0.522 0.536 0.549 0.584 + 0.589 0.619 0.641 0.687 0.746 0.784 0.848 0.850 + 0.890 0.946 0.971 1.009 1.015 1.048 1.097 1.112 + 1.122 1.162 1.175 1.197 1.208 1.214 1.259 1.266 + 1.325 1.338 1.380 1.388 1.410 1.425 1.472 1.530 + 1.549 1.570 1.610 1.667 1.679 1.729 1.820 1.869 + 2.230 2.297 2.322 2.347 2.419 2.435 2.481 2.536 + 2.570 2.633 2.670 2.761 2.802 2.816 2.834 2.851 + 2.891 2.906 2.956 2.971 2.983 3.019 3.068 3.074 + 3.088 3.110 3.137 3.158 3.213 3.257 3.289 3.311 + 3.333 3.354 3.383 3.404 3.424 3.437 3.469 3.488 + 3.507 3.512 3.534 3.610 3.637 3.671 3.732 3.760 + 3.761 3.792 3.805 3.824 3.842 3.888 3.893 3.931 + 3.958 3.966 4.001 4.007 4.032 4.076 4.105 4.116 + 4.149 4.171 4.200 4.259 4.281 4.314 4.333 4.353 + 4.419 4.436 4.506 4.638 4.694 4.761 4.798 4.819 + 4.827 4.858 4.901 4.947 5.010 5.035 5.045 5.137 + 5.211 5.271 5.292 5.312 5.339 5.382 5.388 5.461 + 5.490 5.535 5.644 5.737 5.797 5.806 5.847 5.879 + 5.968 6.081 6.125 6.734 12.120 12.916 13.438 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327163 0.000000 + 2 C -0.108563 0.000000 + 3 N -0.421385 0.000000 + 4 H 0.099893 0.000000 + 5 H 0.100268 0.000000 + 6 H 0.119695 0.000000 + 7 H 0.086006 0.000000 + 8 H 0.110203 0.000000 + 9 H 0.171899 0.000000 + 10 H 0.169147 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4341 Y 1.0514 Z -0.5475 + Tot 1.2624 + Quadrupole Moments (Debye-Ang) + XX -18.9341 XY -0.6339 YY -22.9404 + XZ 0.5776 YZ 1.4049 ZZ -20.1083 + Octopole Moments (Debye-Ang^2) + XXX -13.7392 XXY 2.8047 XYY -0.5862 + YYY 9.0937 XXZ -0.0559 XYZ -1.6491 + YYZ -2.6416 XZZ -3.9566 YZZ 2.1449 + ZZZ -3.7094 + Hexadecapole Moments (Debye-Ang^3) + XXXX -158.3546 XXXY -3.8228 XXYY -39.2402 + XYYY -9.6519 YYYY -64.8313 XXXZ 11.4299 + XXYZ 0.2538 XYYZ 7.1111 YYYZ -2.4577 + XXZZ -35.4108 XYZZ -2.1224 YYZZ -19.3328 + XZZZ 14.3772 YZZZ -1.3803 ZZZZ -48.2219 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001657 -0.0003662 0.0001040 -0.0000206 -0.0000653 0.0000187 + 2 -0.0001186 0.0000057 0.0002914 -0.0000135 -0.0000946 -0.0000079 + 3 -0.0000735 0.0002946 -0.0000407 -0.0000973 -0.0000055 0.0000339 + 7 8 9 10 + 1 0.0000606 0.0001010 -0.0000011 0.0000030 + 2 -0.0000230 -0.0000060 0.0000448 -0.0000781 + 3 -0.0001604 -0.0000951 0.0000669 0.0000770 + Max gradient component = 3.662E-04 + RMS gradient = 1.235E-04 + Gradient time: CPU 6.04 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2809571269 -0.1850506499 -0.2971166837 + 2 C 0.0182729409 0.3837807768 0.3264194580 + 3 N -1.0692363427 -0.5871637220 0.2192402819 + 4 H 2.1160051026 0.5065311435 -0.1968358793 + 5 H 1.1308541381 -0.3768005519 -1.3612441389 + 6 H 1.5429768449 -1.1277587121 0.1799967677 + 7 H -0.2108326505 1.3513015801 -0.1364816963 + 8 H 0.1911558242 0.5728881438 1.3870375532 + 9 H -1.9176931835 -0.2246240854 0.6357317325 + 10 H -1.2784629480 -0.7647063902 -0.7563896545 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152710515 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 60.000 60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016733 0.043679 0.055731 0.079169 0.082977 0.083916 + 0.094160 0.134110 0.159572 0.159999 0.160240 0.161748 + 0.165395 0.231052 0.331610 0.338964 0.345406 0.346771 + 0.349005 0.350093 0.361418 0.454457 0.461393 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000114 + Step Taken. Stepsize is 0.004286 + + Maximum Tolerance Cnvgd? + Gradient 0.000217 0.000300 YES + Displacement 0.002304 0.001200 NO + Energy change -0.000007 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003716 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2811137479 -0.1849504429 -0.2972450443 + 2 C 0.0186025774 0.3837503637 0.3258656061 + 3 N -1.0691443855 -0.5877352773 0.2193782009 + 4 H 2.1164290376 0.5062538345 -0.1965136442 + 5 H 1.1316082100 -0.3767642451 -1.3614242768 + 6 H 1.5425319039 -1.1277134481 0.1800670909 + 7 H -0.2116165088 1.3513489563 -0.1362097965 + 8 H 0.1908345216 0.5730725761 1.3866496414 + 9 H -1.9172528885 -0.2245225456 0.6361058751 + 10 H -1.2791093624 -0.7643422387 -0.7563159122 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1915356228 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518427 + N ( 3) 2.439846 1.462299 + H ( 4) 1.088881 2.165355 3.393767 + H ( 5) 1.091614 2.159655 2.717859 1.762558 + H ( 6) 1.088563 2.151311 2.667204 1.772292 1.763230 + H ( 7) 2.148114 1.096705 2.149848 2.477422 2.508342 3.053329 + H ( 8) 2.144483 1.091224 2.073052 2.493749 3.056003 2.485076 + H ( 9) 3.332005 2.052750 1.012360 4.183047 3.648131 3.604696 + H ( 10) 2.664805 2.042863 1.013536 3.668443 2.515538 2.995081 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756924 + H ( 9) 2.447251 2.375607 + H ( 10) 2.449535 2.922621 1.624029 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17703 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.37E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0935802886 3.50E-02 + 2 -134.9349591164 1.35E-02 + 3 -135.0996119335 4.03E-03 + 4 -135.1211207783 2.95E-03 + 5 -135.1524219720 2.76E-04 + 6 -135.1526928756 6.57E-05 + 7 -135.1527103915 1.33E-05 + 8 -135.1527111569 2.11E-06 + 9 -135.1527111749 7.70E-07 + 10 -135.1527111774 2.19E-07 + 11 -135.1527111777 3.12E-08 + 12 -135.1527111775 4.81E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.71 s + SCF energy in the final basis set = -135.1527111775 + Total energy in the final basis set = -135.1527111775 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.430 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.147 0.165 0.173 0.222 + 0.245 0.296 0.309 0.349 0.371 0.380 0.440 0.462 + 0.474 0.496 0.506 0.511 0.523 0.536 0.548 0.584 + 0.589 0.619 0.640 0.687 0.746 0.784 0.848 0.850 + 0.890 0.946 0.971 1.009 1.015 1.048 1.097 1.112 + 1.122 1.162 1.175 1.197 1.208 1.214 1.259 1.266 + 1.325 1.338 1.380 1.388 1.409 1.425 1.472 1.530 + 1.549 1.570 1.610 1.667 1.678 1.728 1.820 1.868 + 2.230 2.297 2.322 2.347 2.419 2.435 2.481 2.536 + 2.570 2.633 2.670 2.761 2.802 2.815 2.834 2.851 + 2.891 2.905 2.956 2.971 2.983 3.019 3.068 3.073 + 3.088 3.110 3.137 3.158 3.213 3.257 3.289 3.311 + 3.333 3.354 3.383 3.404 3.424 3.437 3.469 3.488 + 3.507 3.512 3.534 3.610 3.637 3.671 3.732 3.760 + 3.761 3.791 3.805 3.823 3.842 3.888 3.893 3.931 + 3.958 3.967 4.001 4.007 4.032 4.076 4.105 4.115 + 4.149 4.171 4.200 4.259 4.282 4.314 4.334 4.353 + 4.419 4.436 4.506 4.638 4.694 4.761 4.797 4.819 + 4.827 4.859 4.901 4.947 5.010 5.035 5.045 5.137 + 5.211 5.271 5.292 5.312 5.339 5.381 5.388 5.461 + 5.490 5.535 5.644 5.737 5.797 5.806 5.847 5.879 + 5.967 6.080 6.125 6.734 12.118 12.912 13.440 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.430 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.147 0.165 0.173 0.222 + 0.245 0.296 0.309 0.349 0.371 0.380 0.440 0.462 + 0.474 0.496 0.506 0.511 0.523 0.536 0.548 0.584 + 0.589 0.619 0.640 0.687 0.746 0.784 0.848 0.850 + 0.890 0.946 0.971 1.009 1.015 1.048 1.097 1.112 + 1.122 1.162 1.175 1.197 1.208 1.214 1.259 1.266 + 1.325 1.338 1.380 1.388 1.409 1.425 1.472 1.530 + 1.549 1.570 1.610 1.667 1.678 1.728 1.820 1.868 + 2.230 2.297 2.322 2.347 2.419 2.435 2.481 2.536 + 2.570 2.633 2.670 2.761 2.802 2.815 2.834 2.851 + 2.891 2.905 2.956 2.971 2.983 3.019 3.068 3.073 + 3.088 3.110 3.137 3.158 3.213 3.257 3.289 3.311 + 3.333 3.354 3.383 3.404 3.424 3.437 3.469 3.488 + 3.507 3.512 3.534 3.610 3.637 3.671 3.732 3.760 + 3.761 3.791 3.805 3.823 3.842 3.888 3.893 3.931 + 3.958 3.967 4.001 4.007 4.032 4.076 4.105 4.115 + 4.149 4.171 4.200 4.259 4.282 4.314 4.334 4.353 + 4.419 4.436 4.506 4.638 4.694 4.761 4.797 4.819 + 4.827 4.859 4.901 4.947 5.010 5.035 5.045 5.137 + 5.211 5.271 5.292 5.312 5.339 5.381 5.388 5.461 + 5.490 5.535 5.644 5.737 5.797 5.806 5.847 5.879 + 5.967 6.080 6.125 6.734 12.118 12.912 13.440 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327121 0.000000 + 2 C -0.108699 0.000000 + 3 N -0.421383 0.000000 + 4 H 0.099909 0.000000 + 5 H 0.100308 0.000000 + 6 H 0.119711 0.000000 + 7 H 0.086146 0.000000 + 8 H 0.110182 0.000000 + 9 H 0.171848 0.000000 + 10 H 0.169100 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4334 Y 1.0539 Z -0.5476 + Tot 1.2643 + Quadrupole Moments (Debye-Ang) + XX -18.9334 XY -0.6377 YY -22.9427 + XZ 0.5771 YZ 1.4055 ZZ -20.1089 + Octopole Moments (Debye-Ang^2) + XXX -13.7363 XXY 2.8109 XYY -0.5862 + YYY 9.1101 XXZ -0.0572 XYZ -1.6488 + YYZ -2.6379 XZZ -3.9587 YZZ 2.1480 + ZZZ -3.7053 + Hexadecapole Moments (Debye-Ang^3) + XXXX -158.3768 XXXY -3.8372 XXYY -39.2506 + XYYY -9.6714 YYYY -64.8520 XXXZ 11.4407 + XXYZ 0.2577 XYYZ 7.1124 YYYZ -2.4489 + XXZZ -35.4095 XYZZ -2.1286 YYZZ -19.3360 + XZZZ 14.3783 YZZZ -1.3740 ZZZZ -48.2151 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000558 0.0000134 -0.0000336 -0.0000057 -0.0000514 -0.0000005 + 2 -0.0000772 0.0000404 0.0001034 -0.0000244 -0.0000994 0.0000035 + 3 -0.0000304 -0.0000010 0.0000509 -0.0000937 0.0000038 0.0000432 + 7 8 9 10 + 1 0.0000027 0.0000314 -0.0000095 -0.0000027 + 2 0.0000007 0.0000285 0.0000735 -0.0000489 + 3 -0.0000427 -0.0000475 0.0000549 0.0000627 + Max gradient component = 1.034E-04 + RMS gradient = 4.857E-05 + Gradient time: CPU 5.84 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2811137479 -0.1849504429 -0.2972450443 + 2 C 0.0186025774 0.3837503637 0.3258656061 + 3 N -1.0691443855 -0.5877352773 0.2193782009 + 4 H 2.1164290376 0.5062538345 -0.1965136442 + 5 H 1.1316082100 -0.3767642451 -1.3614242768 + 6 H 1.5425319039 -1.1277134481 0.1800670909 + 7 H -0.2116165088 1.3513489563 -0.1362097965 + 8 H 0.1908345216 0.5730725761 1.3866496414 + 9 H -1.9172528885 -0.2245225456 0.6361058751 + 10 H -1.2791093624 -0.7643422387 -0.7563159122 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152711178 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 60.000 60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016742 0.034115 0.060051 0.079093 0.082870 0.083869 + 0.097337 0.134049 0.158413 0.159875 0.160013 0.161521 + 0.165392 0.232899 0.327620 0.339723 0.346595 0.347786 + 0.347964 0.349672 0.353243 0.454375 0.458930 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001727 + + Maximum Tolerance Cnvgd? + Gradient 0.000041 0.000300 YES + Displacement 0.001093 0.001200 YES + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518427 + N ( 3) 2.439846 1.462299 + H ( 4) 1.088881 2.165355 3.393767 + H ( 5) 1.091614 2.159655 2.717859 1.762558 + H ( 6) 1.088563 2.151311 2.667204 1.772292 1.763230 + H ( 7) 2.148114 1.096705 2.149848 2.477422 2.508342 3.053329 + H ( 8) 2.144483 1.091224 2.073052 2.493749 3.056003 2.485076 + H ( 9) 3.332005 2.052750 1.012360 4.183047 3.648131 3.604696 + H ( 10) 2.664805 2.042863 1.013536 3.668443 2.515538 2.995081 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756924 + H ( 9) 2.447251 2.375607 + H ( 10) 2.449535 2.922621 1.624029 + + Final energy is -135.152711177539 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2811137479 -0.1849504429 -0.2972450443 + 2 C 0.0186025774 0.3837503637 0.3258656061 + 3 N -1.0691443855 -0.5877352773 0.2193782009 + 4 H 2.1164290376 0.5062538345 -0.1965136442 + 5 H 1.1316082100 -0.3767642451 -1.3614242768 + 6 H 1.5425319039 -1.1277134481 0.1800670909 + 7 H -0.2116165088 1.3513489563 -0.1362097965 + 8 H 0.1908345216 0.5730725761 1.3866496414 + 9 H -1.9172528885 -0.2245225456 0.6361058751 + 10 H -1.2791093624 -0.7643422387 -0.7563159122 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.091224 +H 1 1.096705 2 106.836333 +N 1 1.462299 2 107.665502 3 122.290838 0 +H 4 1.012360 1 110.783623 2 -60.560113 0 +H 4 1.013536 1 109.874731 2 -178.051444 0 +C 1 1.518427 2 109.430662 3 -118.336909 0 +H 7 1.088563 1 110.127277 2 -61.067301 0 +H 7 1.088881 1 111.231016 2 59.842670 0 +H 7 1.091614 1 110.608975 2 179.692486 0 +$end + +PES scan, value: 60.0000 energy: -135.1527111775 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518427 + N ( 3) 2.439846 1.462299 + H ( 4) 1.088881 2.165355 3.393767 + H ( 5) 1.091614 2.159655 2.717859 1.762558 + H ( 6) 1.088563 2.151311 2.667204 1.772292 1.763230 + H ( 7) 2.148114 1.096705 2.149848 2.477422 2.508342 3.053329 + H ( 8) 2.144483 1.091224 2.073052 2.493749 3.056003 2.485076 + H ( 9) 3.332005 2.052750 1.012360 4.183047 3.648131 3.604696 + H ( 10) 2.664805 2.042863 1.013536 3.668443 2.515538 2.995081 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756924 + H ( 9) 2.447251 2.375607 + H ( 10) 2.449535 2.922621 1.624029 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0935802885 3.50E-02 + 2 -134.9349591164 1.35E-02 + 3 -135.0996119335 4.03E-03 + 4 -135.1211207783 2.95E-03 + 5 -135.1524219720 2.76E-04 + 6 -135.1526928756 6.57E-05 + 7 -135.1527103915 1.33E-05 + 8 -135.1527111569 2.11E-06 + 9 -135.1527111749 7.70E-07 + 10 -135.1527111774 2.19E-07 + 11 -135.1527111777 3.12E-08 + 12 -135.1527111775 4.81E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 24.42 s + SCF energy in the final basis set = -135.1527111775 + Total energy in the final basis set = -135.1527111775 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.430 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.147 0.165 0.173 0.222 + 0.245 0.296 0.309 0.349 0.371 0.380 0.440 0.462 + 0.474 0.496 0.506 0.511 0.523 0.536 0.548 0.584 + 0.589 0.619 0.640 0.687 0.746 0.784 0.848 0.850 + 0.890 0.946 0.971 1.009 1.015 1.048 1.097 1.112 + 1.122 1.162 1.175 1.197 1.208 1.214 1.259 1.266 + 1.325 1.338 1.380 1.388 1.409 1.425 1.472 1.530 + 1.549 1.570 1.610 1.667 1.678 1.728 1.820 1.868 + 2.230 2.297 2.322 2.347 2.419 2.435 2.481 2.536 + 2.570 2.633 2.670 2.761 2.802 2.815 2.834 2.851 + 2.891 2.905 2.956 2.971 2.983 3.019 3.068 3.073 + 3.088 3.110 3.137 3.158 3.213 3.257 3.289 3.311 + 3.333 3.354 3.383 3.404 3.424 3.437 3.469 3.488 + 3.507 3.512 3.534 3.610 3.637 3.671 3.732 3.760 + 3.761 3.791 3.805 3.823 3.842 3.888 3.893 3.931 + 3.958 3.967 4.001 4.007 4.032 4.076 4.105 4.115 + 4.149 4.171 4.200 4.259 4.282 4.314 4.334 4.353 + 4.419 4.436 4.506 4.638 4.694 4.761 4.797 4.819 + 4.827 4.859 4.901 4.947 5.010 5.035 5.045 5.137 + 5.211 5.271 5.292 5.312 5.339 5.381 5.388 5.461 + 5.490 5.535 5.644 5.737 5.797 5.806 5.847 5.879 + 5.967 6.080 6.125 6.734 12.118 12.912 13.440 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.430 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.147 0.165 0.173 0.222 + 0.245 0.296 0.309 0.349 0.371 0.380 0.440 0.462 + 0.474 0.496 0.506 0.511 0.523 0.536 0.548 0.584 + 0.589 0.619 0.640 0.687 0.746 0.784 0.848 0.850 + 0.890 0.946 0.971 1.009 1.015 1.048 1.097 1.112 + 1.122 1.162 1.175 1.197 1.208 1.214 1.259 1.266 + 1.325 1.338 1.380 1.388 1.409 1.425 1.472 1.530 + 1.549 1.570 1.610 1.667 1.678 1.728 1.820 1.868 + 2.230 2.297 2.322 2.347 2.419 2.435 2.481 2.536 + 2.570 2.633 2.670 2.761 2.802 2.815 2.834 2.851 + 2.891 2.905 2.956 2.971 2.983 3.019 3.068 3.073 + 3.088 3.110 3.137 3.158 3.213 3.257 3.289 3.311 + 3.333 3.354 3.383 3.404 3.424 3.437 3.469 3.488 + 3.507 3.512 3.534 3.610 3.637 3.671 3.732 3.760 + 3.761 3.791 3.805 3.823 3.842 3.888 3.893 3.931 + 3.958 3.967 4.001 4.007 4.032 4.076 4.105 4.115 + 4.149 4.171 4.200 4.259 4.282 4.314 4.334 4.353 + 4.419 4.436 4.506 4.638 4.694 4.761 4.797 4.819 + 4.827 4.859 4.901 4.947 5.010 5.035 5.045 5.137 + 5.211 5.271 5.292 5.312 5.339 5.381 5.388 5.461 + 5.490 5.535 5.644 5.737 5.797 5.806 5.847 5.879 + 5.967 6.080 6.125 6.734 12.118 12.912 13.440 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327121 0.000000 + 2 C -0.108699 0.000000 + 3 N -0.421383 0.000000 + 4 H 0.099909 0.000000 + 5 H 0.100308 0.000000 + 6 H 0.119711 0.000000 + 7 H 0.086146 0.000000 + 8 H 0.110182 0.000000 + 9 H 0.171848 0.000000 + 10 H 0.169100 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4334 Y 1.0539 Z -0.5476 + Tot 1.2643 + Quadrupole Moments (Debye-Ang) + XX -18.9334 XY -0.6377 YY -22.9427 + XZ 0.5771 YZ 1.4055 ZZ -20.1089 + Octopole Moments (Debye-Ang^2) + XXX -13.7363 XXY 2.8109 XYY -0.5862 + YYY 9.1101 XXZ -0.0572 XYZ -1.6488 + YYZ -2.6379 XZZ -3.9587 YZZ 2.1480 + ZZZ -3.7053 + Hexadecapole Moments (Debye-Ang^3) + XXXX -158.3768 XXXY -3.8372 XXYY -39.2506 + XYYY -9.6714 YYYY -64.8520 XXXZ 11.4407 + XXYZ 0.2577 XYYZ 7.1124 YYYZ -2.4489 + XXZZ -35.4095 XYZZ -2.1286 YYZZ -19.3360 + XZZZ 14.3783 YZZZ -1.3740 ZZZZ -48.2151 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000558 0.0000134 -0.0000336 -0.0000057 -0.0000514 -0.0000005 + 2 -0.0000772 0.0000404 0.0001034 -0.0000244 -0.0000994 0.0000035 + 3 -0.0000304 -0.0000010 0.0000509 -0.0000937 0.0000038 0.0000432 + 7 8 9 10 + 1 0.0000027 0.0000314 -0.0000095 -0.0000027 + 2 0.0000007 0.0000285 0.0000735 -0.0000489 + 3 -0.0000427 -0.0000475 0.0000549 0.0000627 + Max gradient component = 1.034E-04 + RMS gradient = 4.857E-05 + Gradient time: CPU 6.01 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2811137479 -0.1849504429 -0.2972450443 + 2 C 0.0186025774 0.3837503637 0.3258656061 + 3 N -1.0691443855 -0.5877352773 0.2193782009 + 4 H 2.1164290376 0.5062538345 -0.1965136442 + 5 H 1.1316082100 -0.3767642451 -1.3614242768 + 6 H 1.5425319039 -1.1277134481 0.1800670909 + 7 H -0.2116165088 1.3513489563 -0.1362097965 + 8 H 0.1908345216 0.5730725761 1.3866496414 + 9 H -1.9172528885 -0.2245225456 0.6361058751 + 10 H -1.2791093624 -0.7643422387 -0.7563159122 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152711178 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 60.000 70.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056570 0.072968 0.081299 0.082951 + 0.083838 0.100282 0.132872 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218600 0.305185 0.340492 0.346267 + 0.346716 0.349423 0.349793 0.366780 0.453856 0.455796 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01568821 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01434442 + Step Taken. Stepsize is 0.171947 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171944 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.193790 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2935871816 -0.1877989723 -0.3053209203 + 2 C 0.0277095371 0.3845667340 0.3072885302 + 3 N -1.0843483906 -0.5608407944 0.2184714244 + 4 H 2.1321221149 0.4972029757 -0.1900419760 + 5 H 1.1552363428 -0.3711760740 -1.3724941933 + 6 H 1.5434219572 -1.1355906458 0.1682378247 + 7 H -0.2430002000 1.3686337217 -0.0940926291 + 8 H 0.1807208023 0.5704243260 1.3716603513 + 9 H -1.9298642239 -0.1971796503 0.6399976821 + 10 H -1.2715882682 -0.8198440877 -0.7433483534 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0117302801 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518334 + N ( 3) 2.463351 1.462312 + H ( 4) 1.088879 2.165312 3.410575 + H ( 5) 1.091617 2.159661 2.753704 1.762550 + H ( 6) 1.088570 2.151185 2.690360 1.772272 1.763200 + H ( 7) 2.197317 1.096713 2.128012 2.531759 2.572220 3.087274 + H ( 8) 2.150730 1.091257 2.051830 2.500448 3.060503 2.493124 + H ( 9) 3.359219 2.069111 1.012339 4.203673 3.687580 3.628621 + H ( 10) 2.677961 2.059762 1.013528 3.691342 2.546881 2.975730 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.721949 + H ( 9) 2.415817 2.362015 + H ( 10) 2.503789 2.918100 1.653688 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.60E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0876664808 3.49E-02 + 2 -134.9345284750 1.34E-02 + 3 -135.0988913982 4.01E-03 + 4 -135.1201597577 2.94E-03 + 5 -135.1512246764 2.72E-04 + 6 -135.1514857604 6.45E-05 + 7 -135.1515027188 1.30E-05 + 8 -135.1515034460 2.21E-06 + 9 -135.1515034650 8.24E-07 + 10 -135.1515034679 2.09E-07 + 11 -135.1515034681 2.99E-08 + 12 -135.1515034680 4.65E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.06 s wall 25.59 s + SCF energy in the final basis set = -135.1515034680 + Total energy in the final basis set = -135.1515034680 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.523 -0.980 -0.823 -0.688 -0.559 -0.529 + -0.490 -0.431 -0.428 -0.404 -0.297 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.147 0.164 0.173 0.223 + 0.247 0.295 0.307 0.347 0.369 0.385 0.439 0.462 + 0.475 0.495 0.506 0.513 0.524 0.533 0.551 0.584 + 0.590 0.621 0.646 0.686 0.739 0.793 0.838 0.845 + 0.891 0.947 0.972 1.011 1.021 1.042 1.092 1.108 + 1.119 1.156 1.170 1.195 1.202 1.218 1.257 1.272 + 1.326 1.346 1.380 1.386 1.414 1.424 1.466 1.531 + 1.556 1.571 1.612 1.659 1.689 1.728 1.828 1.859 + 2.227 2.287 2.321 2.339 2.411 2.431 2.499 2.537 + 2.554 2.634 2.681 2.751 2.805 2.809 2.831 2.848 + 2.886 2.911 2.954 2.978 2.989 3.019 3.068 3.071 + 3.084 3.110 3.131 3.161 3.220 3.257 3.278 3.312 + 3.330 3.346 3.389 3.401 3.418 3.439 3.473 3.493 + 3.504 3.515 3.550 3.600 3.632 3.667 3.741 3.747 + 3.756 3.778 3.796 3.828 3.840 3.890 3.896 3.938 + 3.965 3.976 4.006 4.011 4.045 4.077 4.106 4.123 + 4.152 4.153 4.202 4.254 4.281 4.301 4.332 4.360 + 4.393 4.429 4.499 4.633 4.689 4.757 4.790 4.816 + 4.835 4.867 4.901 4.944 5.015 5.046 5.054 5.133 + 5.216 5.269 5.283 5.306 5.312 5.360 5.388 5.448 + 5.481 5.509 5.668 5.737 5.789 5.809 5.860 5.891 + 5.969 6.099 6.136 6.704 12.116 12.898 13.431 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.523 -0.980 -0.823 -0.688 -0.559 -0.529 + -0.490 -0.431 -0.428 -0.404 -0.297 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.147 0.164 0.173 0.223 + 0.247 0.295 0.307 0.347 0.369 0.385 0.439 0.462 + 0.475 0.495 0.506 0.513 0.524 0.533 0.551 0.584 + 0.590 0.621 0.646 0.686 0.739 0.793 0.838 0.845 + 0.891 0.947 0.972 1.011 1.021 1.042 1.092 1.108 + 1.119 1.156 1.170 1.195 1.202 1.218 1.257 1.272 + 1.326 1.346 1.380 1.386 1.414 1.424 1.466 1.531 + 1.556 1.571 1.612 1.659 1.689 1.728 1.828 1.859 + 2.227 2.287 2.321 2.339 2.411 2.431 2.499 2.537 + 2.554 2.634 2.681 2.751 2.805 2.809 2.831 2.848 + 2.886 2.911 2.954 2.978 2.989 3.019 3.068 3.071 + 3.084 3.110 3.131 3.161 3.220 3.257 3.278 3.312 + 3.330 3.346 3.389 3.401 3.418 3.439 3.473 3.493 + 3.504 3.515 3.550 3.600 3.632 3.667 3.741 3.747 + 3.756 3.778 3.796 3.828 3.840 3.890 3.896 3.938 + 3.965 3.976 4.006 4.011 4.045 4.077 4.106 4.123 + 4.152 4.153 4.202 4.254 4.281 4.301 4.332 4.360 + 4.393 4.429 4.499 4.633 4.689 4.757 4.790 4.816 + 4.835 4.867 4.901 4.944 5.015 5.046 5.054 5.133 + 5.216 5.269 5.283 5.306 5.312 5.360 5.388 5.448 + 5.481 5.509 5.668 5.737 5.789 5.809 5.860 5.891 + 5.969 6.099 6.136 6.704 12.116 12.898 13.431 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328762 0.000000 + 2 C -0.102492 0.000000 + 3 N -0.436186 0.000000 + 4 H 0.102009 0.000000 + 5 H 0.100662 0.000000 + 6 H 0.121047 0.000000 + 7 H 0.086357 0.000000 + 8 H 0.107479 0.000000 + 9 H 0.177141 0.000000 + 10 H 0.172744 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3779 Y 0.9409 Z -0.5454 + Tot 1.1513 + Quadrupole Moments (Debye-Ang) + XX -18.8503 XY -0.6369 YY -22.6730 + XZ 0.4649 YZ 1.5619 ZZ -20.2348 + Octopole Moments (Debye-Ang^2) + XXX -13.5482 XXY 2.6839 XYY -0.8806 + YYY 8.3646 XXZ 0.2144 XYZ -1.8151 + YYZ -2.5365 XZZ -3.9511 YZZ 1.9844 + ZZZ -3.4832 + Hexadecapole Moments (Debye-Ang^3) + XXXX -160.1598 XXXY -3.3288 XXYY -39.2836 + XYYY -8.9967 YYYY -63.5941 XXXZ 11.4519 + XXYZ 0.3744 XYYZ 7.3899 YYYZ -2.4203 + XXZZ -35.8399 XYZZ -2.0004 YYZZ -19.1704 + XZZZ 14.5955 YZZZ -1.5707 ZZZZ -48.1478 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0035106 0.0096079 -0.0048539 0.0004558 -0.0003014 0.0005522 + 2 -0.0021034 -0.0036165 0.0069949 -0.0000636 -0.0000465 -0.0002400 + 3 0.0017672 -0.0094984 0.0005279 -0.0001611 0.0001127 -0.0003216 + 7 8 9 10 + 1 -0.0060388 -0.0035009 -0.0013724 0.0019408 + 2 0.0005245 0.0016564 -0.0003143 -0.0027916 + 3 0.0067904 -0.0012566 0.0034012 -0.0013618 + Max gradient component = 9.608E-03 + RMS gradient = 3.721E-03 + Gradient time: CPU 6.02 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2935871816 -0.1877989723 -0.3053209203 + 2 C 0.0277095371 0.3845667340 0.3072885302 + 3 N -1.0843483906 -0.5608407944 0.2184714244 + 4 H 2.1321221149 0.4972029757 -0.1900419760 + 5 H 1.1552363428 -0.3711760740 -1.3724941933 + 6 H 1.5434219572 -1.1355906458 0.1682378247 + 7 H -0.2430002000 1.3686337217 -0.0940926291 + 8 H 0.1807208023 0.5704243260 1.3716603513 + 9 H -1.9298642239 -0.1971796503 0.6399976821 + 10 H -1.2715882682 -0.8198440877 -0.7433483534 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151503468 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 69.852 70.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.962190 0.044999 0.061410 0.073608 0.082231 0.082987 + 0.083843 0.116408 0.139897 0.160000 0.161328 0.227816 + 0.312273 0.340628 0.346269 0.347828 0.349512 0.349836 + 0.367021 0.454332 0.459468 1.044093 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003499 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00080036 + Step Taken. Stepsize is 0.078604 + + Maximum Tolerance Cnvgd? + Gradient 0.006330 0.000300 NO + Displacement 0.032603 0.001200 NO + Energy change 0.001208 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.107519 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2803434628 -0.1850464067 -0.3053671073 + 2 C 0.0252829908 0.3895009865 0.3160787810 + 3 N -1.0784513025 -0.5640060346 0.2206690952 + 4 H 2.1217864852 0.4961127510 -0.1916949780 + 5 H 1.1367359001 -0.3651539459 -1.3725105661 + 6 H 1.5255792323 -1.1347898268 0.1662408215 + 7 H -0.2205174423 1.3765256414 -0.0954769953 + 8 H 0.1924592470 0.5725635808 1.3803559600 + 9 H -1.9314347573 -0.1990649345 0.6208778662 + 10 H -1.2477869629 -0.8382442783 -0.7388151367 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1876737080 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.513762 + N ( 3) 2.446270 1.461680 + H ( 4) 1.088543 2.159752 3.396383 + H ( 5) 1.091722 2.157815 2.735840 1.762507 + H ( 6) 1.088378 2.144016 2.666408 1.772970 1.763886 + H ( 7) 2.176039 1.097276 2.145148 2.504151 2.550764 3.069862 + H ( 8) 2.144558 1.092770 2.062008 2.489878 3.057654 2.483212 + H ( 9) 3.342700 2.065928 1.010411 4.191915 3.662629 3.610155 + H ( 10) 2.646883 2.059336 1.012172 3.665225 2.512237 2.932341 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.730603 + H ( 9) 2.433698 2.383934 + H ( 10) 2.524752 2.924991 1.650663 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.42E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0965624159 3.50E-02 + 2 -134.9354661109 1.35E-02 + 3 -135.0993123560 4.02E-03 + 4 -135.1206493116 2.95E-03 + 5 -135.1517730583 2.70E-04 + 6 -135.1520304225 6.47E-05 + 7 -135.1520474133 1.30E-05 + 8 -135.1520481365 2.16E-06 + 9 -135.1520481551 7.88E-07 + 10 -135.1520481578 2.13E-07 + 11 -135.1520481580 3.05E-08 + 12 -135.1520481579 4.76E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.22 s wall 25.70 s + SCF energy in the final basis set = -135.1520481579 + Total energy in the final basis set = -135.1520481579 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.522 -0.981 -0.824 -0.688 -0.560 -0.531 + -0.492 -0.430 -0.425 -0.405 -0.298 + -- Virtual -- + 0.069 0.102 0.110 0.133 0.147 0.164 0.173 0.223 + 0.247 0.295 0.308 0.349 0.370 0.383 0.441 0.463 + 0.472 0.495 0.506 0.512 0.525 0.534 0.552 0.584 + 0.590 0.620 0.646 0.688 0.737 0.797 0.842 0.847 + 0.890 0.949 0.974 1.009 1.019 1.047 1.094 1.107 + 1.121 1.159 1.173 1.194 1.204 1.219 1.253 1.268 + 1.325 1.344 1.379 1.386 1.413 1.425 1.468 1.531 + 1.553 1.569 1.611 1.661 1.691 1.730 1.827 1.863 + 2.228 2.291 2.324 2.341 2.415 2.433 2.495 2.540 + 2.556 2.634 2.679 2.753 2.804 2.811 2.833 2.848 + 2.886 2.912 2.956 2.981 2.989 3.020 3.070 3.072 + 3.083 3.110 3.132 3.162 3.217 3.255 3.279 3.313 + 3.336 3.353 3.388 3.400 3.418 3.438 3.471 3.491 + 3.507 3.515 3.552 3.606 3.642 3.668 3.740 3.751 + 3.760 3.786 3.802 3.826 3.838 3.891 3.894 3.935 + 3.962 3.975 4.007 4.011 4.043 4.080 4.107 4.125 + 4.152 4.159 4.200 4.256 4.283 4.303 4.332 4.365 + 4.400 4.434 4.503 4.630 4.686 4.760 4.796 4.817 + 4.834 4.861 4.903 4.942 5.010 5.043 5.057 5.130 + 5.220 5.272 5.287 5.312 5.322 5.368 5.395 5.459 + 5.481 5.516 5.675 5.742 5.790 5.806 5.856 5.894 + 5.975 6.102 6.137 6.709 12.141 12.927 13.468 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.522 -0.981 -0.824 -0.688 -0.560 -0.531 + -0.492 -0.430 -0.425 -0.405 -0.298 + -- Virtual -- + 0.069 0.102 0.110 0.133 0.147 0.164 0.173 0.223 + 0.247 0.295 0.308 0.349 0.370 0.383 0.441 0.463 + 0.472 0.495 0.506 0.512 0.525 0.534 0.552 0.584 + 0.590 0.620 0.646 0.688 0.737 0.797 0.842 0.847 + 0.890 0.949 0.974 1.009 1.019 1.047 1.094 1.107 + 1.121 1.159 1.173 1.194 1.204 1.219 1.253 1.268 + 1.325 1.344 1.379 1.386 1.413 1.425 1.468 1.531 + 1.553 1.569 1.611 1.661 1.691 1.730 1.827 1.863 + 2.228 2.291 2.324 2.341 2.415 2.433 2.495 2.540 + 2.556 2.634 2.679 2.753 2.804 2.811 2.833 2.848 + 2.886 2.912 2.956 2.981 2.989 3.020 3.070 3.072 + 3.083 3.110 3.132 3.162 3.217 3.255 3.279 3.313 + 3.336 3.353 3.388 3.400 3.418 3.438 3.471 3.491 + 3.507 3.515 3.552 3.606 3.642 3.668 3.740 3.751 + 3.760 3.786 3.802 3.826 3.838 3.891 3.894 3.935 + 3.962 3.975 4.007 4.011 4.043 4.080 4.107 4.125 + 4.152 4.159 4.200 4.256 4.283 4.303 4.332 4.365 + 4.400 4.434 4.503 4.630 4.686 4.760 4.796 4.817 + 4.834 4.861 4.903 4.942 5.010 5.043 5.057 5.130 + 5.220 5.272 5.287 5.312 5.322 5.368 5.395 5.459 + 5.481 5.516 5.675 5.742 5.790 5.806 5.856 5.894 + 5.975 6.102 6.137 6.709 12.141 12.927 13.468 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329910 0.000000 + 2 C -0.100322 0.000000 + 3 N -0.433187 0.000000 + 4 H 0.101271 0.000000 + 5 H 0.100136 0.000000 + 6 H 0.120886 0.000000 + 7 H 0.085025 0.000000 + 8 H 0.107369 0.000000 + 9 H 0.176268 0.000000 + 10 H 0.172465 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3818 Y 0.9253 Z -0.5675 + Tot 1.1506 + Quadrupole Moments (Debye-Ang) + XX -18.9132 XY -0.5703 YY -22.6152 + XZ 0.5071 YZ 1.5809 ZZ -20.2793 + Octopole Moments (Debye-Ang^2) + XXX -13.5297 XXY 2.6669 XYY -0.8888 + YYY 8.2322 XXZ 0.1459 XYZ -1.8283 + YYZ -2.6545 XZZ -3.7852 YZZ 1.9888 + ZZZ -3.6458 + Hexadecapole Moments (Debye-Ang^3) + XXXX -157.9549 XXXY -3.5435 XXYY -38.9649 + XYYY -9.0227 YYYY -63.8651 XXXZ 11.3791 + XXYZ 0.3695 XYYZ 7.3802 YYYZ -2.4446 + XXZZ -35.6700 XYZZ -2.0787 YYZZ -19.2699 + XZZZ 14.5760 YZZZ -1.6044 ZZZZ -48.4089 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003529 0.0073320 -0.0050275 -0.0001165 -0.0001310 -0.0000966 + 2 -0.0009170 -0.0030391 0.0043563 0.0000718 -0.0001080 0.0000334 + 3 0.0015271 -0.0075860 -0.0011559 -0.0000025 0.0000558 -0.0000083 + 7 8 9 10 + 1 -0.0027748 -0.0018815 0.0004467 0.0018962 + 2 0.0012529 0.0016928 -0.0006245 -0.0027186 + 3 0.0051342 -0.0002704 0.0024846 -0.0001785 + Max gradient component = 7.586E-03 + RMS gradient = 2.765E-03 + Gradient time: CPU 5.89 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2803434628 -0.1850464067 -0.3053671073 + 2 C 0.0252829908 0.3895009865 0.3160787810 + 3 N -1.0784513025 -0.5640060346 0.2206690952 + 4 H 2.1217864852 0.4961127510 -0.1916949780 + 5 H 1.1367359001 -0.3651539459 -1.3725105661 + 6 H 1.5255792323 -1.1347898268 0.1662408215 + 7 H -0.2205174423 1.3765256414 -0.0954769953 + 8 H 0.1924592470 0.5725635808 1.3803559600 + 9 H -1.9314347573 -0.1990649345 0.6208778662 + 10 H -1.2477869629 -0.8382442783 -0.7388151367 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152048158 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 70.000 70.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.953139 0.035496 0.045016 0.072362 0.080406 0.083014 + 0.083840 0.102828 0.133625 0.159905 0.160000 0.164550 + 0.234661 0.333449 0.340645 0.346265 0.348625 0.349649 + 0.351720 0.373541 0.453735 0.464520 1.058191 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00056619 + Step Taken. Stepsize is 0.121806 + + Maximum Tolerance Cnvgd? + Gradient 0.002422 0.000300 NO + Displacement 0.061848 0.001200 NO + Energy change -0.000545 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.127453 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2694170805 -0.1821660143 -0.3052994379 + 2 C 0.0197076569 0.3905877288 0.3318026536 + 3 N -1.0765647809 -0.5656076015 0.2308505627 + 4 H 2.1136209114 0.4968621371 -0.1987122594 + 5 H 1.1154848026 -0.3576997890 -1.3718924513 + 6 H 1.5202676809 -1.1340760279 0.1593789374 + 7 H -0.2031118122 1.3746485045 -0.1007027608 + 8 H 0.2051022874 0.5689499175 1.3945102194 + 9 H -1.9425902748 -0.1886474728 0.5880588246 + 10 H -1.2173366988 -0.8544538495 -0.7276365477 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3010487989 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.515163 + N ( 3) 2.436825 1.458189 + H ( 4) 1.088632 2.162687 3.389786 + H ( 5) 1.091846 2.159453 2.723434 1.761506 + H ( 6) 1.088570 2.146162 2.659286 1.772077 1.763916 + H ( 7) 2.152643 1.097764 2.153472 2.479388 2.521042 3.054730 + H ( 8) 2.141563 1.093404 2.069781 2.487167 3.056217 2.481029 + H ( 9) 3.333935 2.061988 1.009800 4.188291 3.636181 3.615105 + H ( 10) 2.610418 2.050078 1.010914 3.633331 2.470604 2.891274 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746840 + H ( 9) 2.438047 2.415968 + H ( 10) 2.527963 2.924537 1.643273 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17703 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.26E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1020256339 3.51E-02 + 2 -134.9358659354 1.35E-02 + 3 -135.0996209347 4.02E-03 + 4 -135.1210348050 2.94E-03 + 5 -135.1521198721 2.68E-04 + 6 -135.1523743818 6.45E-05 + 7 -135.1523912508 1.30E-05 + 8 -135.1523919684 2.13E-06 + 9 -135.1523919868 7.59E-07 + 10 -135.1523919892 2.18E-07 + 11 -135.1523919895 3.08E-08 + 12 -135.1523919894 4.77E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 25.82 s + SCF energy in the final basis set = -135.1523919894 + Total energy in the final basis set = -135.1523919894 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.521 -0.983 -0.824 -0.687 -0.560 -0.533 + -0.492 -0.431 -0.422 -0.407 -0.300 + -- Virtual -- + 0.069 0.102 0.110 0.133 0.147 0.163 0.174 0.223 + 0.247 0.295 0.309 0.349 0.371 0.382 0.442 0.462 + 0.470 0.495 0.505 0.509 0.525 0.535 0.553 0.583 + 0.590 0.619 0.646 0.688 0.734 0.801 0.842 0.849 + 0.889 0.948 0.975 1.007 1.016 1.053 1.095 1.105 + 1.120 1.161 1.175 1.192 1.207 1.220 1.249 1.266 + 1.325 1.342 1.379 1.383 1.411 1.427 1.471 1.531 + 1.551 1.566 1.609 1.661 1.691 1.735 1.825 1.867 + 2.228 2.294 2.328 2.345 2.414 2.434 2.489 2.542 + 2.561 2.633 2.675 2.752 2.804 2.814 2.834 2.849 + 2.888 2.912 2.956 2.982 2.988 3.019 3.064 3.076 + 3.087 3.110 3.134 3.160 3.214 3.254 3.280 3.313 + 3.342 3.361 3.384 3.397 3.418 3.440 3.470 3.489 + 3.507 3.510 3.551 3.611 3.651 3.671 3.736 3.756 + 3.763 3.793 3.806 3.832 3.834 3.878 3.895 3.928 + 3.960 3.969 4.006 4.012 4.043 4.084 4.105 4.126 + 4.152 4.165 4.198 4.256 4.282 4.304 4.329 4.368 + 4.419 4.434 4.508 4.632 4.687 4.764 4.800 4.818 + 4.829 4.853 4.902 4.936 5.008 5.039 5.059 5.135 + 5.218 5.271 5.292 5.317 5.334 5.369 5.394 5.469 + 5.481 5.526 5.676 5.745 5.789 5.804 5.848 5.894 + 5.981 6.101 6.141 6.717 12.169 12.963 13.463 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.521 -0.983 -0.824 -0.687 -0.560 -0.533 + -0.492 -0.431 -0.422 -0.407 -0.300 + -- Virtual -- + 0.069 0.102 0.110 0.133 0.147 0.163 0.174 0.223 + 0.247 0.295 0.309 0.349 0.371 0.382 0.442 0.462 + 0.470 0.495 0.505 0.509 0.525 0.535 0.553 0.583 + 0.590 0.619 0.646 0.688 0.734 0.801 0.842 0.849 + 0.889 0.948 0.975 1.007 1.016 1.053 1.095 1.105 + 1.120 1.161 1.175 1.192 1.207 1.220 1.249 1.266 + 1.325 1.342 1.379 1.383 1.411 1.427 1.471 1.531 + 1.551 1.566 1.609 1.661 1.691 1.735 1.825 1.867 + 2.228 2.294 2.328 2.345 2.414 2.434 2.489 2.542 + 2.561 2.633 2.675 2.752 2.804 2.814 2.834 2.849 + 2.888 2.912 2.956 2.982 2.988 3.019 3.064 3.076 + 3.087 3.110 3.134 3.160 3.214 3.254 3.280 3.313 + 3.342 3.361 3.384 3.397 3.418 3.440 3.470 3.489 + 3.507 3.510 3.551 3.611 3.651 3.671 3.736 3.756 + 3.763 3.793 3.806 3.832 3.834 3.878 3.895 3.928 + 3.960 3.969 4.006 4.012 4.043 4.084 4.105 4.126 + 4.152 4.165 4.198 4.256 4.282 4.304 4.329 4.368 + 4.419 4.434 4.508 4.632 4.687 4.764 4.800 4.818 + 4.829 4.853 4.902 4.936 5.008 5.039 5.059 5.135 + 5.218 5.271 5.292 5.317 5.334 5.369 5.394 5.469 + 5.481 5.526 5.676 5.745 5.789 5.804 5.848 5.894 + 5.981 6.101 6.141 6.717 12.169 12.963 13.463 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331923 0.000000 + 2 C -0.098699 0.000000 + 3 N -0.427679 0.000000 + 4 H 0.101441 0.000000 + 5 H 0.099481 0.000000 + 6 H 0.120745 0.000000 + 7 H 0.083246 0.000000 + 8 H 0.107405 0.000000 + 9 H 0.174976 0.000000 + 10 H 0.171007 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3709 Y 0.9217 Z -0.6205 + Tot 1.1714 + Quadrupole Moments (Debye-Ang) + XX -18.9488 XY -0.5756 YY -22.5864 + XZ 0.5949 YZ 1.6010 ZZ -20.3746 + Octopole Moments (Debye-Ang^2) + XXX -13.4341 XXY 2.7856 XYY -0.8224 + YYY 8.0952 XXZ -0.0779 XYZ -1.8771 + YYZ -2.8775 XZZ -3.5091 YZZ 2.0573 + ZZZ -4.0119 + Hexadecapole Moments (Debye-Ang^3) + XXXX -156.0623 XXXY -3.9297 XXYY -38.7880 + XYYY -9.0078 YYYY -63.8760 XXXZ 11.5828 + XXYZ 0.4220 XYYZ 7.4505 YYYZ -2.4303 + XXZZ -35.8380 XYZZ -2.1944 YYZZ -19.4144 + XZZZ 14.8280 YZZZ -1.5773 ZZZZ -48.9484 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007834 0.0013994 -0.0032033 0.0000051 0.0001112 -0.0002565 + 2 0.0003764 -0.0030358 0.0035115 -0.0000024 -0.0001581 0.0001414 + 3 0.0005844 -0.0037127 -0.0019051 -0.0001534 0.0000118 0.0001063 + 7 8 9 10 + 1 0.0000432 -0.0002747 0.0009601 0.0019989 + 2 0.0011986 0.0007786 -0.0009165 -0.0018937 + 3 0.0020762 0.0005184 0.0013834 0.0010908 + Max gradient component = 3.713E-03 + RMS gradient = 1.545E-03 + Gradient time: CPU 6.08 s wall 6.59 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2694170805 -0.1821660143 -0.3052994379 + 2 C 0.0197076569 0.3905877288 0.3318026536 + 3 N -1.0765647809 -0.5656076015 0.2308505627 + 4 H 2.1136209114 0.4968621371 -0.1987122594 + 5 H 1.1154848026 -0.3576997890 -1.3718924513 + 6 H 1.5202676809 -1.1340760279 0.1593789374 + 7 H -0.2031118122 1.3746485045 -0.1007027608 + 8 H 0.2051022874 0.5689499175 1.3945102194 + 9 H -1.9425902748 -0.1886474728 0.5880588246 + 10 H -1.2173366988 -0.8544538495 -0.7276365477 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152391989 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 70.000 70.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.941068 0.022941 0.045019 0.073518 0.081308 0.083013 + 0.083865 0.110676 0.139461 0.159990 0.160000 0.161915 + 0.164553 0.236822 0.334649 0.341016 0.346263 0.349302 + 0.349660 0.357506 0.373064 0.455088 0.470355 1.079578 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000050 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00011289 + Step Taken. Stepsize is 0.063417 + + Maximum Tolerance Cnvgd? + Gradient 0.001197 0.000300 NO + Displacement 0.035324 0.001200 NO + Energy change -0.000344 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.059409 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2674857465 -0.1820054709 -0.3051904046 + 2 C 0.0185425353 0.3893187599 0.3392214961 + 3 N -1.0768002460 -0.5677227998 0.2371923593 + 4 H 2.1104774045 0.4989582707 -0.2018486671 + 5 H 1.1073465815 -0.3554374959 -1.3712708477 + 6 H 1.5247392013 -1.1343247474 0.1557744509 + 7 H -0.2038779170 1.3697339238 -0.1009931295 + 8 H 0.2113561427 0.5660433403 1.4000599705 + 9 H -1.9468870882 -0.1762175255 0.5696832835 + 10 H -1.2083855073 -0.8599487223 -0.7222707707 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2946494963 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517082 + N ( 3) 2.436931 1.458120 + H ( 4) 1.088589 2.163555 3.389588 + H ( 5) 1.091902 2.160079 2.720793 1.761764 + H ( 6) 1.088843 2.150296 2.663771 1.771609 1.764299 + H ( 7) 2.148139 1.097485 2.151767 2.474806 2.511798 3.053581 + H ( 8) 2.140763 1.092606 2.072929 2.485412 3.054865 2.482836 + H ( 9) 3.331311 2.058120 1.010385 4.184893 3.623226 3.625118 + H ( 10) 2.600673 2.047630 1.011573 3.623854 2.457305 2.883785 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.752569 + H ( 9) 2.424429 2.428681 + H ( 10) 2.523194 2.924621 1.637687 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17703 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.22E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1006926532 3.50E-02 + 2 -134.9357627778 1.35E-02 + 3 -135.0997225043 4.02E-03 + 4 -135.1211287753 2.94E-03 + 5 -135.1521966492 2.70E-04 + 6 -135.1524542155 6.45E-05 + 7 -135.1524710947 1.30E-05 + 8 -135.1524718129 2.13E-06 + 9 -135.1524718313 7.54E-07 + 10 -135.1524718337 2.20E-07 + 11 -135.1524718339 3.09E-08 + 12 -135.1524718339 4.77E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.39 s wall 26.62 s + SCF energy in the final basis set = -135.1524718339 + Total energy in the final basis set = -135.1524718339 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.824 -0.687 -0.559 -0.533 + -0.493 -0.431 -0.421 -0.407 -0.301 + -- Virtual -- + 0.069 0.102 0.110 0.133 0.147 0.163 0.174 0.223 + 0.246 0.295 0.310 0.349 0.371 0.382 0.442 0.461 + 0.470 0.495 0.505 0.508 0.524 0.535 0.553 0.583 + 0.590 0.618 0.645 0.687 0.733 0.802 0.841 0.851 + 0.889 0.948 0.975 1.006 1.014 1.057 1.094 1.104 + 1.119 1.162 1.175 1.191 1.208 1.220 1.249 1.266 + 1.325 1.341 1.379 1.380 1.409 1.427 1.472 1.532 + 1.549 1.566 1.609 1.661 1.689 1.735 1.823 1.867 + 2.228 2.295 2.328 2.347 2.412 2.434 2.486 2.542 + 2.563 2.632 2.673 2.752 2.804 2.813 2.834 2.849 + 2.889 2.909 2.955 2.981 2.987 3.019 3.062 3.078 + 3.087 3.110 3.135 3.159 3.213 3.255 3.281 3.312 + 3.344 3.365 3.381 3.396 3.418 3.442 3.471 3.489 + 3.506 3.506 3.548 3.610 3.653 3.673 3.733 3.756 + 3.764 3.795 3.804 3.833 3.835 3.871 3.895 3.925 + 3.958 3.968 4.006 4.012 4.042 4.084 4.104 4.125 + 4.149 4.167 4.195 4.257 4.280 4.304 4.327 4.367 + 4.427 4.435 4.509 4.636 4.688 4.765 4.801 4.819 + 4.827 4.849 4.903 4.933 5.009 5.037 5.059 5.139 + 5.216 5.270 5.292 5.319 5.338 5.368 5.392 5.471 + 5.481 5.529 5.671 5.743 5.787 5.802 5.844 5.890 + 5.982 6.096 6.139 6.721 12.171 12.955 13.452 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.824 -0.687 -0.559 -0.533 + -0.493 -0.431 -0.421 -0.407 -0.301 + -- Virtual -- + 0.069 0.102 0.110 0.133 0.147 0.163 0.174 0.223 + 0.246 0.295 0.310 0.349 0.371 0.382 0.442 0.461 + 0.470 0.495 0.505 0.508 0.524 0.535 0.553 0.583 + 0.590 0.618 0.645 0.687 0.733 0.802 0.841 0.851 + 0.889 0.948 0.975 1.006 1.014 1.057 1.094 1.104 + 1.119 1.162 1.175 1.191 1.208 1.220 1.249 1.266 + 1.325 1.341 1.379 1.380 1.409 1.427 1.472 1.532 + 1.549 1.566 1.609 1.661 1.689 1.735 1.823 1.867 + 2.228 2.295 2.328 2.347 2.412 2.434 2.486 2.542 + 2.563 2.632 2.673 2.752 2.804 2.813 2.834 2.849 + 2.889 2.909 2.955 2.981 2.987 3.019 3.062 3.078 + 3.087 3.110 3.135 3.159 3.213 3.255 3.281 3.312 + 3.344 3.365 3.381 3.396 3.418 3.442 3.471 3.489 + 3.506 3.506 3.548 3.610 3.653 3.673 3.733 3.756 + 3.764 3.795 3.804 3.833 3.835 3.871 3.895 3.925 + 3.958 3.968 4.006 4.012 4.042 4.084 4.104 4.125 + 4.149 4.167 4.195 4.257 4.280 4.304 4.327 4.367 + 4.427 4.435 4.509 4.636 4.688 4.765 4.801 4.819 + 4.827 4.849 4.903 4.933 5.009 5.037 5.059 5.139 + 5.216 5.270 5.292 5.319 5.338 5.368 5.392 5.471 + 5.481 5.529 5.671 5.743 5.787 5.802 5.844 5.890 + 5.982 6.096 6.139 6.721 12.171 12.955 13.452 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332547 0.000000 + 2 C -0.099277 0.000000 + 3 N -0.424711 0.000000 + 4 H 0.101737 0.000000 + 5 H 0.099243 0.000000 + 6 H 0.120905 0.000000 + 7 H 0.083230 0.000000 + 8 H 0.107802 0.000000 + 9 H 0.173663 0.000000 + 10 H 0.169955 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3556 Y 0.9392 Z -0.6538 + Tot 1.1983 + Quadrupole Moments (Debye-Ang) + XX -18.9692 XY -0.6312 YY -22.5828 + XZ 0.6688 YZ 1.6215 ZZ -20.4322 + Octopole Moments (Debye-Ang^2) + XXX -13.3694 XXY 2.9227 XYY -0.7716 + YYY 8.1262 XXZ -0.2482 XYZ -1.9233 + YYZ -2.9883 XZZ -3.3738 YZZ 2.1269 + ZZZ -4.2172 + Hexadecapole Moments (Debye-Ang^3) + XXXX -155.8203 XXXY -4.2200 XXYY -38.7880 + XYYY -9.0389 YYYY -63.8483 XXXZ 11.8602 + XXYZ 0.4980 XYYZ 7.5075 YYYZ -2.3974 + XXZZ -36.0517 XYZZ -2.2563 YYZZ -19.4862 + XZZZ 15.0009 YZZZ -1.5422 ZZZZ -49.2091 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003853 -0.0004614 -0.0017241 -0.0000474 0.0000382 -0.0000405 + 2 0.0002974 -0.0020897 0.0030716 0.0000081 -0.0001541 0.0000040 + 3 0.0002253 -0.0014518 -0.0016645 -0.0001350 -0.0000231 0.0000618 + 7 8 9 10 + 1 0.0002381 0.0002561 0.0006495 0.0014768 + 2 0.0007971 0.0003265 -0.0005813 -0.0016794 + 3 0.0010514 0.0002287 0.0008430 0.0008641 + Max gradient component = 3.072E-03 + RMS gradient = 1.024E-03 + Gradient time: CPU 6.11 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2674857465 -0.1820054709 -0.3051904046 + 2 C 0.0185425353 0.3893187599 0.3392214961 + 3 N -1.0768002460 -0.5677227998 0.2371923593 + 4 H 2.1104774045 0.4989582707 -0.2018486671 + 5 H 1.1073465815 -0.3554374959 -1.3712708477 + 6 H 1.5247392013 -1.1343247474 0.1557744509 + 7 H -0.2038779170 1.3697339238 -0.1009931295 + 8 H 0.2113561427 0.5660433403 1.4000599705 + 9 H -1.9468870882 -0.1762175255 0.5696832835 + 10 H -1.2083855073 -0.8599487223 -0.7222707707 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152471834 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 70.000 70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014546 0.045074 0.074670 0.081681 0.083189 0.083818 + 0.109640 0.135168 0.159811 0.159999 0.160001 0.162840 + 0.164719 0.235366 0.330089 0.340427 0.346299 0.347651 + 0.349819 0.350354 0.380571 0.453740 0.462076 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00007160 + Step Taken. Stepsize is 0.058828 + + Maximum Tolerance Cnvgd? + Gradient 0.000909 0.000300 NO + Displacement 0.030075 0.001200 NO + Energy change -0.000080 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.050848 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2676759550 -0.1821099646 -0.3057854666 + 2 C 0.0190058184 0.3871428274 0.3439435885 + 3 N -1.0776688559 -0.5714228052 0.2444714187 + 4 H 2.1092010255 0.5010033510 -0.2044594037 + 5 H 1.1031853146 -0.3543174652 -1.3713381476 + 6 H 1.5297479784 -1.1340288454 0.1534019287 + 7 H -0.2091310281 1.3639805929 -0.0998982903 + 8 H 0.2151741041 0.5629597309 1.4034408395 + 9 H -1.9496127633 -0.1633516874 0.5539588287 + 10 H -1.2035806955 -0.8614582018 -0.7173775552 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2555491079 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518346 + N ( 3) 2.440285 1.459945 + H ( 4) 1.088612 2.163938 3.392311 + H ( 5) 1.091840 2.160417 2.722885 1.762171 + H ( 6) 1.088891 2.152350 2.668978 1.771203 1.764862 + H ( 7) 2.147963 1.096929 2.149124 2.475950 2.508243 3.054163 + H ( 8) 2.141108 1.091755 2.074000 2.485261 3.054400 2.484043 + H ( 9) 3.330234 2.054899 1.011232 4.182169 3.614251 3.634365 + H ( 10) 2.595772 2.044535 1.012486 3.618551 2.450719 2.881603 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.755477 + H ( 9) 2.406148 2.436278 + H ( 10) 2.514516 2.922277 1.631016 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17703 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.21E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0976527809 3.50E-02 + 2 -134.9355062199 1.35E-02 + 3 -135.0998067597 4.01E-03 + 4 -135.1211937048 2.94E-03 + 5 -135.1522335175 2.73E-04 + 6 -135.1524971326 6.47E-05 + 7 -135.1525141015 1.30E-05 + 8 -135.1525148243 2.16E-06 + 9 -135.1525148429 7.64E-07 + 10 -135.1525148453 2.20E-07 + 11 -135.1525148456 3.07E-08 + 12 -135.1525148455 4.77E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 25.62 s + SCF energy in the final basis set = -135.1525148455 + Total energy in the final basis set = -135.1525148455 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.824 -0.687 -0.558 -0.533 + -0.492 -0.431 -0.420 -0.408 -0.302 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.146 0.162 0.174 0.222 + 0.246 0.295 0.309 0.349 0.370 0.382 0.442 0.460 + 0.470 0.495 0.504 0.506 0.524 0.535 0.552 0.583 + 0.591 0.618 0.645 0.685 0.731 0.802 0.839 0.852 + 0.889 0.947 0.974 1.006 1.014 1.060 1.094 1.103 + 1.119 1.163 1.175 1.191 1.208 1.221 1.249 1.268 + 1.325 1.341 1.377 1.380 1.408 1.427 1.471 1.531 + 1.548 1.567 1.608 1.661 1.685 1.735 1.821 1.867 + 2.227 2.296 2.326 2.348 2.410 2.433 2.485 2.542 + 2.565 2.632 2.672 2.750 2.804 2.812 2.834 2.848 + 2.891 2.905 2.955 2.978 2.987 3.019 3.061 3.078 + 3.088 3.110 3.136 3.158 3.214 3.255 3.282 3.311 + 3.344 3.367 3.378 3.395 3.418 3.443 3.472 3.489 + 3.501 3.505 3.544 3.607 3.652 3.675 3.731 3.754 + 3.766 3.796 3.801 3.833 3.837 3.866 3.894 3.925 + 3.955 3.968 4.006 4.012 4.042 4.083 4.104 4.122 + 4.145 4.166 4.192 4.256 4.279 4.305 4.326 4.366 + 4.426 4.445 4.509 4.639 4.691 4.766 4.802 4.818 + 4.826 4.846 4.902 4.932 5.009 5.036 5.060 5.142 + 5.214 5.268 5.292 5.320 5.339 5.367 5.389 5.470 + 5.483 5.533 5.662 5.741 5.787 5.800 5.840 5.885 + 5.980 6.087 6.135 6.726 12.164 12.928 13.446 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.824 -0.687 -0.558 -0.533 + -0.492 -0.431 -0.420 -0.408 -0.302 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.146 0.162 0.174 0.222 + 0.246 0.295 0.309 0.349 0.370 0.382 0.442 0.460 + 0.470 0.495 0.504 0.506 0.524 0.535 0.552 0.583 + 0.591 0.618 0.645 0.685 0.731 0.802 0.839 0.852 + 0.889 0.947 0.974 1.006 1.014 1.060 1.094 1.103 + 1.119 1.163 1.175 1.191 1.208 1.221 1.249 1.268 + 1.325 1.341 1.377 1.380 1.408 1.427 1.471 1.531 + 1.548 1.567 1.608 1.661 1.685 1.735 1.821 1.867 + 2.227 2.296 2.326 2.348 2.410 2.433 2.485 2.542 + 2.565 2.632 2.672 2.750 2.804 2.812 2.834 2.848 + 2.891 2.905 2.955 2.978 2.987 3.019 3.061 3.078 + 3.088 3.110 3.136 3.158 3.214 3.255 3.282 3.311 + 3.344 3.367 3.378 3.395 3.418 3.443 3.472 3.489 + 3.501 3.505 3.544 3.607 3.652 3.675 3.731 3.754 + 3.766 3.796 3.801 3.833 3.837 3.866 3.894 3.925 + 3.955 3.968 4.006 4.012 4.042 4.083 4.104 4.122 + 4.145 4.166 4.192 4.256 4.279 4.305 4.326 4.366 + 4.426 4.445 4.509 4.639 4.691 4.766 4.802 4.818 + 4.826 4.846 4.902 4.932 5.009 5.036 5.060 5.142 + 5.214 5.268 5.292 5.320 5.339 5.367 5.389 5.470 + 5.483 5.533 5.662 5.741 5.787 5.800 5.840 5.885 + 5.980 6.087 6.135 6.726 12.164 12.928 13.446 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332691 0.000000 + 2 C -0.100782 0.000000 + 3 N -0.421895 0.000000 + 4 H 0.102130 0.000000 + 5 H 0.099153 0.000000 + 6 H 0.121149 0.000000 + 7 H 0.083823 0.000000 + 8 H 0.108283 0.000000 + 9 H 0.172211 0.000000 + 10 H 0.168619 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3360 Y 0.9682 Z -0.6868 + Tot 1.2337 + Quadrupole Moments (Debye-Ang) + XX -18.9873 XY -0.7069 YY -22.5948 + XZ 0.7400 YZ 1.6400 ZZ -20.4852 + Octopole Moments (Debye-Ang^2) + XXX -13.2956 XXY 3.0912 XYY -0.7157 + YYY 8.2410 XXZ -0.4205 XYZ -1.9688 + YYZ -3.0738 XZZ -3.2617 YZZ 2.2090 + ZZZ -4.4003 + Hexadecapole Moments (Debye-Ang^3) + XXXX -155.9424 XXXY -4.5353 XXYY -38.8587 + XYYY -9.1371 YYYY -63.8511 XXXZ 12.2091 + XXYZ 0.5830 XYYZ 7.5746 YYYZ -2.3261 + XXZZ -36.2883 XYZZ -2.3330 YYZZ -19.5611 + XZZZ 15.1991 YZZZ -1.4715 ZZZZ -49.4322 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002067 -0.0006234 -0.0009706 -0.0000433 -0.0000438 0.0000632 + 2 0.0000337 -0.0010722 0.0021868 0.0000427 -0.0001080 0.0000025 + 3 -0.0000908 -0.0004430 -0.0006087 -0.0001091 -0.0000130 0.0000586 + 7 8 9 10 + 1 -0.0000696 0.0002746 0.0001977 0.0010086 + 2 0.0003778 -0.0000714 -0.0001611 -0.0012307 + 3 0.0006253 -0.0001108 0.0001691 0.0005224 + Max gradient component = 2.187E-03 + RMS gradient = 6.177E-04 + Gradient time: CPU 6.02 s wall 6.60 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2676759550 -0.1821099646 -0.3057854666 + 2 C 0.0190058184 0.3871428274 0.3439435885 + 3 N -1.0776688559 -0.5714228052 0.2444714187 + 4 H 2.1092010255 0.5010033510 -0.2044594037 + 5 H 1.1031853146 -0.3543174652 -1.3713381476 + 6 H 1.5297479784 -1.1340288454 0.1534019287 + 7 H -0.2091310281 1.3639805929 -0.0998982903 + 8 H 0.2151741041 0.5629597309 1.4034408395 + 9 H -1.9496127633 -0.1633516874 0.5539588287 + 10 H -1.2035806955 -0.8614582018 -0.7173775552 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152514846 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 70.000 70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014889 0.045186 0.069471 0.080154 0.083110 0.083840 + 0.098163 0.133880 0.159669 0.159999 0.160102 0.163174 + 0.164544 0.233529 0.329427 0.339805 0.346028 0.346599 + 0.349639 0.349947 0.381153 0.452562 0.461063 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001314 + Step Taken. Stepsize is 0.015882 + + Maximum Tolerance Cnvgd? + Gradient 0.000654 0.000300 NO + Displacement 0.008571 0.001200 NO + Energy change -0.000043 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.011497 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2683528345 -0.1822122253 -0.3062147113 + 2 C 0.0199767509 0.3867297825 0.3435393352 + 3 N -1.0775972996 -0.5732901662 0.2462660351 + 4 H 2.1098575201 0.5008709388 -0.2044725398 + 5 H 1.1041153736 -0.3545221666 -1.3717136761 + 6 H 1.5302904254 -1.1339430600 0.1533719535 + 7 H -0.2125794068 1.3630156908 -0.0987078804 + 8 H 0.2151280980 0.5629239196 1.4031278833 + 9 H -1.9492182154 -0.1608403609 0.5520360612 + 10 H -1.2043292275 -0.8603348200 -0.7168747202 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2343233008 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517998 + N ( 3) 2.441651 1.461427 + H ( 4) 1.088616 2.163550 3.393649 + H ( 5) 1.091766 2.160302 2.724993 1.762290 + H ( 6) 1.088863 2.151664 2.669090 1.771036 1.764939 + H ( 7) 2.150337 1.096722 2.148614 2.479555 2.510810 3.055477 + H ( 8) 2.141579 1.091722 2.073753 2.485604 3.054792 2.484130 + H ( 9) 3.330137 2.054515 1.011599 4.181658 3.614024 3.634947 + H ( 10) 2.596661 2.044156 1.012964 3.619291 2.452260 2.882765 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.754591 + H ( 9) 2.400316 2.435690 + H ( 10) 2.511769 2.921461 1.629198 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17703 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.23E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0960837180 3.50E-02 + 2 -134.9353542471 1.35E-02 + 3 -135.0997978013 4.01E-03 + 4 -135.1211886550 2.94E-03 + 5 -135.1522388761 2.74E-04 + 6 -135.1525054155 6.49E-05 + 7 -135.1525224721 1.30E-05 + 8 -135.1525231985 2.17E-06 + 9 -135.1525232174 7.71E-07 + 10 -135.1525232198 2.20E-07 + 11 -135.1525232201 3.07E-08 + 12 -135.1525232200 4.78E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.12 s wall 25.62 s + SCF energy in the final basis set = -135.1525232200 + Total energy in the final basis set = -135.1525232200 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.824 -0.687 -0.558 -0.533 + -0.492 -0.431 -0.420 -0.408 -0.303 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.146 0.162 0.174 0.222 + 0.246 0.295 0.309 0.349 0.370 0.382 0.441 0.460 + 0.470 0.495 0.504 0.506 0.525 0.535 0.552 0.583 + 0.591 0.618 0.644 0.685 0.730 0.801 0.839 0.853 + 0.889 0.947 0.974 1.006 1.014 1.060 1.094 1.103 + 1.118 1.163 1.175 1.191 1.208 1.221 1.249 1.269 + 1.325 1.341 1.376 1.381 1.408 1.427 1.470 1.531 + 1.548 1.568 1.608 1.661 1.683 1.734 1.821 1.866 + 2.226 2.296 2.325 2.348 2.409 2.432 2.485 2.542 + 2.565 2.632 2.672 2.750 2.803 2.812 2.833 2.847 + 2.891 2.904 2.956 2.977 2.987 3.019 3.061 3.077 + 3.089 3.110 3.136 3.158 3.215 3.255 3.282 3.310 + 3.344 3.367 3.378 3.396 3.418 3.442 3.472 3.490 + 3.499 3.505 3.543 3.606 3.651 3.675 3.731 3.753 + 3.766 3.796 3.799 3.833 3.836 3.865 3.893 3.926 + 3.955 3.969 4.007 4.012 4.042 4.082 4.104 4.120 + 4.143 4.165 4.191 4.256 4.279 4.305 4.326 4.365 + 4.425 4.448 4.509 4.640 4.692 4.766 4.801 4.818 + 4.827 4.845 4.901 4.933 5.009 5.036 5.059 5.141 + 5.213 5.267 5.292 5.319 5.338 5.366 5.389 5.468 + 5.483 5.534 5.659 5.740 5.787 5.799 5.839 5.883 + 5.979 6.084 6.133 6.728 12.158 12.910 13.448 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.824 -0.687 -0.558 -0.533 + -0.492 -0.431 -0.420 -0.408 -0.303 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.146 0.162 0.174 0.222 + 0.246 0.295 0.309 0.349 0.370 0.382 0.441 0.460 + 0.470 0.495 0.504 0.506 0.525 0.535 0.552 0.583 + 0.591 0.618 0.644 0.685 0.730 0.801 0.839 0.853 + 0.889 0.947 0.974 1.006 1.014 1.060 1.094 1.103 + 1.118 1.163 1.175 1.191 1.208 1.221 1.249 1.269 + 1.325 1.341 1.376 1.381 1.408 1.427 1.470 1.531 + 1.548 1.568 1.608 1.661 1.683 1.734 1.821 1.866 + 2.226 2.296 2.325 2.348 2.409 2.432 2.485 2.542 + 2.565 2.632 2.672 2.750 2.803 2.812 2.833 2.847 + 2.891 2.904 2.956 2.977 2.987 3.019 3.061 3.077 + 3.089 3.110 3.136 3.158 3.215 3.255 3.282 3.310 + 3.344 3.367 3.378 3.396 3.418 3.442 3.472 3.490 + 3.499 3.505 3.543 3.606 3.651 3.675 3.731 3.753 + 3.766 3.796 3.799 3.833 3.836 3.865 3.893 3.926 + 3.955 3.969 4.007 4.012 4.042 4.082 4.104 4.120 + 4.143 4.165 4.191 4.256 4.279 4.305 4.326 4.365 + 4.425 4.448 4.509 4.640 4.692 4.766 4.801 4.818 + 4.827 4.845 4.901 4.933 5.009 5.036 5.059 5.141 + 5.213 5.267 5.292 5.319 5.338 5.366 5.389 5.468 + 5.483 5.534 5.659 5.740 5.787 5.799 5.839 5.883 + 5.979 6.084 6.133 6.728 12.158 12.910 13.448 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332555 0.000000 + 2 C -0.101508 0.000000 + 3 N -0.421371 0.000000 + 4 H 0.102215 0.000000 + 5 H 0.099226 0.000000 + 6 H 0.121259 0.000000 + 7 H 0.084292 0.000000 + 8 H 0.108427 0.000000 + 9 H 0.171782 0.000000 + 10 H 0.168233 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3307 Y 0.9800 Z -0.6934 + Tot 1.2452 + Quadrupole Moments (Debye-Ang) + XX -18.9896 XY -0.7311 YY -22.6034 + XZ 0.7530 YZ 1.6452 ZZ -20.4950 + Octopole Moments (Debye-Ang^2) + XXX -13.2800 XXY 3.1349 XYY -0.7052 + YYY 8.3049 XXZ -0.4544 XYZ -1.9767 + YYZ -3.0795 XZZ -3.2499 YZZ 2.2315 + ZZZ -4.4266 + Hexadecapole Moments (Debye-Ang^3) + XXXX -156.0644 XXXY -4.6143 XXYY -38.8976 + XYYY -9.1944 YYYY -63.9004 XXXZ 12.3024 + XXYZ 0.6044 XYYZ 7.5910 YYYZ -2.2954 + XXZZ -36.3337 XYZZ -2.3564 YYZZ -19.5824 + XZZZ 15.2432 YZZZ -1.4439 ZZZZ -49.4583 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002184 0.0002609 -0.0010479 -0.0000444 -0.0000471 0.0000661 + 2 -0.0000956 -0.0007123 0.0016641 0.0000420 -0.0000971 0.0000211 + 3 -0.0000873 -0.0009240 -0.0000357 -0.0000804 0.0000172 0.0000720 + 7 8 9 10 + 1 -0.0003726 0.0000896 0.0000093 0.0008676 + 2 0.0003462 -0.0000605 -0.0000054 -0.0011025 + 3 0.0008752 -0.0001189 0.0000059 0.0002759 + Max gradient component = 1.664E-03 + RMS gradient = 5.320E-04 + Gradient time: CPU 6.05 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2683528345 -0.1822122253 -0.3062147113 + 2 C 0.0199767509 0.3867297825 0.3435393352 + 3 N -1.0775972996 -0.5732901662 0.2462660351 + 4 H 2.1098575201 0.5008709388 -0.2044725398 + 5 H 1.1041153736 -0.3545221666 -1.3717136761 + 6 H 1.5302904254 -1.1339430600 0.1533719535 + 7 H -0.2125794068 1.3630156908 -0.0987078804 + 8 H 0.2151280980 0.5629239196 1.4031278833 + 9 H -1.9492182154 -0.1608403609 0.5520360612 + 10 H -1.2043292275 -0.8603348200 -0.7168747202 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152523220 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 70.000 70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016199 0.040269 0.055776 0.079385 0.082936 0.083873 + 0.096070 0.134586 0.159498 0.160014 0.160259 0.162244 + 0.164236 0.234425 0.332719 0.339192 0.346106 0.347299 + 0.349224 0.349912 0.361926 0.453467 0.462621 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000262 + Step Taken. Stepsize is 0.007162 + + Maximum Tolerance Cnvgd? + Gradient 0.000284 0.000300 YES + Displacement 0.003430 0.001200 NO + Energy change -0.000008 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006376 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2685558293 -0.1821123096 -0.3064218987 + 2 C 0.0204406079 0.3868364085 0.3425977612 + 3 N -1.0773030968 -0.5740863068 0.2465366471 + 4 H 2.1106070984 0.5001982060 -0.2038470858 + 5 H 1.1053098922 -0.3543563105 -1.3720603961 + 6 H 1.5292772087 -1.1340180596 0.1534289917 + 7 H -0.2138202192 1.3632661610 -0.0983188875 + 8 H 0.2145800167 0.5635679758 1.4024396443 + 9 H -1.9485562572 -0.1611612129 0.5529983650 + 10 H -1.2050942267 -0.8597370191 -0.7169954009 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2299683963 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517472 + N ( 3) 2.441815 1.462068 + H ( 4) 1.088632 2.163388 3.394069 + H ( 5) 1.091743 2.160176 2.726158 1.762274 + H ( 6) 1.088836 2.150668 2.667668 1.770947 1.764862 + H ( 7) 2.151497 1.096677 2.148921 2.481730 2.512518 3.055846 + H ( 8) 2.141754 1.091874 2.073483 2.485778 3.055133 2.484000 + H ( 9) 3.329993 2.054633 1.011686 4.181748 3.615145 3.633377 + H ( 10) 2.597439 2.044167 1.013075 3.620307 2.454076 2.882647 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.753659 + H ( 9) 2.399459 2.434326 + H ( 10) 2.511400 2.921177 1.628996 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17703 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0957638137 3.50E-02 + 2 -134.9353025673 1.35E-02 + 3 -135.0997791638 4.02E-03 + 4 -135.1211794556 2.94E-03 + 5 -135.1522394984 2.74E-04 + 6 -135.1525068653 6.49E-05 + 7 -135.1525239662 1.30E-05 + 8 -135.1525246945 2.18E-06 + 9 -135.1525247134 7.74E-07 + 10 -135.1525247159 2.20E-07 + 11 -135.1525247162 3.07E-08 + 12 -135.1525247161 4.79E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.28 s wall 25.39 s + SCF energy in the final basis set = -135.1525247161 + Total energy in the final basis set = -135.1525247161 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.824 -0.687 -0.557 -0.533 + -0.492 -0.431 -0.420 -0.408 -0.303 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.146 0.162 0.174 0.222 + 0.246 0.295 0.309 0.349 0.370 0.382 0.441 0.460 + 0.470 0.495 0.504 0.506 0.525 0.535 0.551 0.583 + 0.591 0.618 0.644 0.685 0.730 0.801 0.838 0.853 + 0.889 0.947 0.974 1.006 1.014 1.060 1.094 1.103 + 1.118 1.163 1.175 1.191 1.208 1.221 1.250 1.269 + 1.325 1.341 1.377 1.381 1.408 1.427 1.470 1.531 + 1.549 1.568 1.608 1.661 1.683 1.734 1.821 1.866 + 2.226 2.296 2.325 2.348 2.409 2.432 2.485 2.542 + 2.565 2.632 2.672 2.750 2.803 2.811 2.833 2.847 + 2.891 2.904 2.956 2.977 2.987 3.020 3.061 3.077 + 3.089 3.110 3.136 3.159 3.215 3.255 3.282 3.310 + 3.344 3.367 3.378 3.396 3.418 3.442 3.472 3.490 + 3.499 3.505 3.543 3.605 3.650 3.675 3.731 3.752 + 3.766 3.795 3.799 3.833 3.836 3.865 3.892 3.927 + 3.956 3.969 4.008 4.012 4.042 4.082 4.104 4.120 + 4.143 4.165 4.191 4.256 4.279 4.306 4.326 4.365 + 4.425 4.448 4.508 4.640 4.692 4.766 4.801 4.817 + 4.827 4.845 4.901 4.933 5.009 5.035 5.059 5.141 + 5.213 5.267 5.292 5.318 5.338 5.365 5.389 5.468 + 5.484 5.533 5.658 5.740 5.787 5.800 5.839 5.882 + 5.979 6.083 6.132 6.728 12.155 12.904 13.451 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.824 -0.687 -0.557 -0.533 + -0.492 -0.431 -0.420 -0.408 -0.303 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.146 0.162 0.174 0.222 + 0.246 0.295 0.309 0.349 0.370 0.382 0.441 0.460 + 0.470 0.495 0.504 0.506 0.525 0.535 0.551 0.583 + 0.591 0.618 0.644 0.685 0.730 0.801 0.838 0.853 + 0.889 0.947 0.974 1.006 1.014 1.060 1.094 1.103 + 1.118 1.163 1.175 1.191 1.208 1.221 1.250 1.269 + 1.325 1.341 1.377 1.381 1.408 1.427 1.470 1.531 + 1.549 1.568 1.608 1.661 1.683 1.734 1.821 1.866 + 2.226 2.296 2.325 2.348 2.409 2.432 2.485 2.542 + 2.565 2.632 2.672 2.750 2.803 2.811 2.833 2.847 + 2.891 2.904 2.956 2.977 2.987 3.020 3.061 3.077 + 3.089 3.110 3.136 3.159 3.215 3.255 3.282 3.310 + 3.344 3.367 3.378 3.396 3.418 3.442 3.472 3.490 + 3.499 3.505 3.543 3.605 3.650 3.675 3.731 3.752 + 3.766 3.795 3.799 3.833 3.836 3.865 3.892 3.927 + 3.956 3.969 4.008 4.012 4.042 4.082 4.104 4.120 + 4.143 4.165 4.191 4.256 4.279 4.306 4.326 4.365 + 4.425 4.448 4.508 4.640 4.692 4.766 4.801 4.817 + 4.827 4.845 4.901 4.933 5.009 5.035 5.059 5.141 + 5.213 5.267 5.292 5.318 5.338 5.365 5.389 5.468 + 5.484 5.533 5.658 5.740 5.787 5.800 5.839 5.882 + 5.979 6.083 6.132 6.728 12.155 12.904 13.451 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332501 0.000000 + 2 C -0.101727 0.000000 + 3 N -0.421378 0.000000 + 4 H 0.102219 0.000000 + 5 H 0.099292 0.000000 + 6 H 0.121283 0.000000 + 7 H 0.084495 0.000000 + 8 H 0.108423 0.000000 + 9 H 0.171719 0.000000 + 10 H 0.168176 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3304 Y 0.9831 Z -0.6933 + Tot 1.2475 + Quadrupole Moments (Debye-Ang) + XX -18.9881 XY -0.7347 YY -22.6070 + XZ 0.7507 YZ 1.6464 ZZ -20.4948 + Octopole Moments (Debye-Ang^2) + XXX -13.2783 XXY 3.1388 XYY -0.7072 + YYY 8.3267 XXZ -0.4518 XYZ -1.9750 + YYZ -3.0727 XZZ -3.2562 YZZ 2.2352 + ZZZ -4.4198 + Hexadecapole Moments (Debye-Ang^3) + XXXX -156.0802 XXXY -4.6234 XXYY -38.9099 + XYYY -9.2204 YYYY -63.9377 XXXZ 12.3125 + XXYZ 0.6075 XYYZ 7.5934 YYYZ -2.2818 + XXZZ -36.3248 XYZZ -2.3629 YYZZ -19.5879 + XZZZ 15.2457 YZZZ -1.4337 ZZZZ -49.4470 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000575 0.0008035 -0.0012129 -0.0000205 -0.0000263 0.0000370 + 2 -0.0000694 -0.0006881 0.0014263 0.0000266 -0.0001010 0.0000425 + 3 -0.0000199 -0.0014152 0.0001372 -0.0000724 0.0000273 0.0000846 + 7 8 9 10 + 1 -0.0004633 -0.0000207 -0.0000250 0.0008708 + 2 0.0003927 0.0000073 0.0000283 -0.0010652 + 3 0.0010791 -0.0000464 0.0000067 0.0002189 + Max gradient component = 1.426E-03 + RMS gradient = 5.820E-04 + Gradient time: CPU 6.03 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2685558293 -0.1821123096 -0.3064218987 + 2 C 0.0204406079 0.3868364085 0.3425977612 + 3 N -1.0773030968 -0.5740863068 0.2465366471 + 4 H 2.1106070984 0.5001982060 -0.2038470858 + 5 H 1.1053098922 -0.3543563105 -1.3720603961 + 6 H 1.5292772087 -1.1340180596 0.1534289917 + 7 H -0.2138202192 1.3632661610 -0.0983188875 + 8 H 0.2145800167 0.5635679758 1.4024396443 + 9 H -1.9485562572 -0.1611612129 0.5529983650 + 10 H -1.2050942267 -0.8597370191 -0.7169954009 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152524716 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 70.000 70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016204 0.029221 0.064987 0.079451 0.082928 0.083824 + 0.100019 0.134614 0.158589 0.159813 0.160018 0.162244 + 0.164336 0.234785 0.329782 0.339978 0.346313 0.347687 + 0.349507 0.349872 0.357561 0.453420 0.461851 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002910 + + Maximum Tolerance Cnvgd? + Gradient 0.000062 0.000300 YES + Displacement 0.001934 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002868 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2684851698 -0.1820273886 -0.3064581417 + 2 C 0.0204583291 0.3869511741 0.3423651087 + 3 N -1.0771459503 -0.5742854543 0.2466744688 + 4 H 2.1108688235 0.4997871829 -0.2033140084 + 5 H 1.1056569246 -0.3538632765 -1.3722323530 + 6 H 1.5285815522 -1.1342470899 0.1531134461 + 7 H -0.2139876547 1.3633836051 -0.0984736176 + 8 H 0.2145159988 0.5640351782 1.4022235120 + 9 H -1.9483451337 -0.1613904017 0.5532923135 + 10 H -1.2050912060 -0.8599459966 -0.7168329880 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2309701524 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517326 + N ( 3) 2.441681 1.462145 + H ( 4) 1.088632 2.163403 3.394048 + H ( 5) 1.091749 2.160164 2.726550 1.762254 + H ( 6) 1.088843 2.150418 2.666857 1.770923 1.764807 + H ( 7) 2.151576 1.096688 2.149123 2.482287 2.512541 3.055815 + H ( 8) 2.141741 1.091933 2.073513 2.485565 3.055205 2.484191 + H ( 9) 3.329804 2.054594 1.011674 4.181725 3.615469 3.632577 + H ( 10) 2.597414 2.044168 1.013074 3.620520 2.454633 2.881842 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.753472 + H ( 9) 2.399527 2.434111 + H ( 10) 2.511543 2.921200 1.628995 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17703 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0958151191 3.50E-02 + 2 -134.9352953370 1.35E-02 + 3 -135.0997726857 4.02E-03 + 4 -135.1211771471 2.94E-03 + 5 -135.1522397108 2.75E-04 + 6 -135.1525071019 6.50E-05 + 7 -135.1525242112 1.30E-05 + 8 -135.1525249398 2.18E-06 + 9 -135.1525249588 7.74E-07 + 10 -135.1525249613 2.20E-07 + 11 -135.1525249615 3.07E-08 + 12 -135.1525249614 4.80E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 25.49 s + SCF energy in the final basis set = -135.1525249614 + Total energy in the final basis set = -135.1525249614 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.824 -0.687 -0.557 -0.533 + -0.492 -0.431 -0.420 -0.408 -0.303 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.146 0.162 0.174 0.222 + 0.246 0.295 0.309 0.349 0.370 0.382 0.441 0.460 + 0.470 0.495 0.504 0.506 0.525 0.535 0.551 0.583 + 0.591 0.618 0.644 0.685 0.730 0.801 0.839 0.853 + 0.889 0.947 0.974 1.006 1.014 1.060 1.094 1.103 + 1.118 1.163 1.175 1.191 1.208 1.221 1.250 1.269 + 1.325 1.341 1.377 1.381 1.408 1.427 1.470 1.531 + 1.549 1.568 1.608 1.662 1.683 1.733 1.821 1.866 + 2.226 2.296 2.325 2.348 2.409 2.432 2.485 2.542 + 2.565 2.632 2.672 2.750 2.803 2.811 2.833 2.847 + 2.890 2.904 2.956 2.977 2.987 3.020 3.062 3.077 + 3.088 3.110 3.136 3.159 3.215 3.255 3.282 3.311 + 3.344 3.367 3.378 3.396 3.418 3.442 3.472 3.490 + 3.499 3.505 3.543 3.605 3.650 3.675 3.731 3.752 + 3.766 3.795 3.799 3.833 3.835 3.865 3.892 3.927 + 3.956 3.969 4.008 4.012 4.042 4.082 4.104 4.120 + 4.143 4.165 4.191 4.256 4.279 4.306 4.326 4.365 + 4.425 4.448 4.508 4.639 4.692 4.767 4.801 4.817 + 4.827 4.845 4.901 4.933 5.009 5.035 5.059 5.141 + 5.213 5.267 5.293 5.318 5.338 5.365 5.389 5.468 + 5.484 5.533 5.658 5.740 5.787 5.800 5.839 5.882 + 5.979 6.082 6.132 6.728 12.155 12.903 13.452 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.824 -0.687 -0.557 -0.533 + -0.492 -0.431 -0.420 -0.408 -0.303 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.146 0.162 0.174 0.222 + 0.246 0.295 0.309 0.349 0.370 0.382 0.441 0.460 + 0.470 0.495 0.504 0.506 0.525 0.535 0.551 0.583 + 0.591 0.618 0.644 0.685 0.730 0.801 0.839 0.853 + 0.889 0.947 0.974 1.006 1.014 1.060 1.094 1.103 + 1.118 1.163 1.175 1.191 1.208 1.221 1.250 1.269 + 1.325 1.341 1.377 1.381 1.408 1.427 1.470 1.531 + 1.549 1.568 1.608 1.662 1.683 1.733 1.821 1.866 + 2.226 2.296 2.325 2.348 2.409 2.432 2.485 2.542 + 2.565 2.632 2.672 2.750 2.803 2.811 2.833 2.847 + 2.890 2.904 2.956 2.977 2.987 3.020 3.062 3.077 + 3.088 3.110 3.136 3.159 3.215 3.255 3.282 3.311 + 3.344 3.367 3.378 3.396 3.418 3.442 3.472 3.490 + 3.499 3.505 3.543 3.605 3.650 3.675 3.731 3.752 + 3.766 3.795 3.799 3.833 3.835 3.865 3.892 3.927 + 3.956 3.969 4.008 4.012 4.042 4.082 4.104 4.120 + 4.143 4.165 4.191 4.256 4.279 4.306 4.326 4.365 + 4.425 4.448 4.508 4.639 4.692 4.767 4.801 4.817 + 4.827 4.845 4.901 4.933 5.009 5.035 5.059 5.141 + 5.213 5.267 5.293 5.318 5.338 5.365 5.389 5.468 + 5.484 5.533 5.658 5.740 5.787 5.800 5.839 5.882 + 5.979 6.082 6.132 6.728 12.155 12.903 13.452 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332534 0.000000 + 2 C -0.101734 0.000000 + 3 N -0.421365 0.000000 + 4 H 0.102220 0.000000 + 5 H 0.099318 0.000000 + 6 H 0.121280 0.000000 + 7 H 0.084521 0.000000 + 8 H 0.108402 0.000000 + 9 H 0.171710 0.000000 + 10 H 0.168181 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3306 Y 0.9832 Z -0.6933 + Tot 1.2477 + Quadrupole Moments (Debye-Ang) + XX -18.9878 XY -0.7339 YY -22.6068 + XZ 0.7498 YZ 1.6472 ZZ -20.4955 + Octopole Moments (Debye-Ang^2) + XXX -13.2771 XXY 3.1374 XYY -0.7093 + YYY 8.3270 XXZ -0.4504 XYZ -1.9740 + YYZ -3.0722 XZZ -3.2569 YZZ 2.2364 + ZZZ -4.4193 + Hexadecapole Moments (Debye-Ang^3) + XXXX -156.0592 XXXY -4.6236 XXYY -38.9095 + XYYY -9.2257 YYYY -63.9505 XXXZ 12.3144 + XXYZ 0.6094 XYYZ 7.5951 YYYZ -2.2767 + XXZZ -36.3192 XYZZ -2.3644 YYZZ -19.5905 + XZZZ 15.2467 YZZZ -1.4305 ZZZZ -49.4455 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000125 0.0008676 -0.0012465 -0.0000113 -0.0000167 0.0000301 + 2 -0.0000295 -0.0007099 0.0013722 0.0000155 -0.0001060 0.0000394 + 3 0.0000075 -0.0015147 0.0001455 -0.0000704 0.0000247 0.0000831 + 7 8 9 10 + 1 -0.0004546 -0.0000269 -0.0000061 0.0008769 + 2 0.0004145 0.0000336 0.0000307 -0.0010603 + 3 0.0011118 -0.0000195 0.0000086 0.0002233 + Max gradient component = 1.515E-03 + RMS gradient = 5.944E-04 + Gradient time: CPU 6.11 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2684851698 -0.1820273886 -0.3064581417 + 2 C 0.0204583291 0.3869511741 0.3423651087 + 3 N -1.0771459503 -0.5742854543 0.2466744688 + 4 H 2.1108688235 0.4997871829 -0.2033140084 + 5 H 1.1056569246 -0.3538632765 -1.3722323530 + 6 H 1.5285815522 -1.1342470899 0.1531134461 + 7 H -0.2139876547 1.3633836051 -0.0984736176 + 8 H 0.2145159988 0.5640351782 1.4022235120 + 9 H -1.9483451337 -0.1613904017 0.5532923135 + 10 H -1.2050912060 -0.8599459966 -0.7168329880 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152524961 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 70.000 70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.008329 0.016554 0.068479 0.079760 0.083153 0.084199 + 0.096260 0.134820 0.159609 0.160017 0.162033 0.164040 + 0.165824 0.236299 0.334757 0.339572 0.346131 0.347317 + 0.349637 0.349970 0.400785 0.453692 0.471136 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.008886 + + Maximum Tolerance Cnvgd? + Gradient 0.000057 0.000300 YES + Displacement 0.006148 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517326 + N ( 3) 2.441681 1.462145 + H ( 4) 1.088632 2.163403 3.394048 + H ( 5) 1.091749 2.160164 2.726550 1.762254 + H ( 6) 1.088843 2.150418 2.666857 1.770923 1.764807 + H ( 7) 2.151576 1.096688 2.149123 2.482287 2.512541 3.055815 + H ( 8) 2.141741 1.091933 2.073513 2.485565 3.055205 2.484191 + H ( 9) 3.329804 2.054594 1.011674 4.181725 3.615469 3.632577 + H ( 10) 2.597414 2.044168 1.013074 3.620520 2.454633 2.881842 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.753472 + H ( 9) 2.399527 2.434111 + H ( 10) 2.511543 2.921200 1.628995 + + Final energy is -135.152524961432 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2684851698 -0.1820273886 -0.3064581417 + 2 C 0.0204583291 0.3869511741 0.3423651087 + 3 N -1.0771459503 -0.5742854543 0.2466744688 + 4 H 2.1108688235 0.4997871829 -0.2033140084 + 5 H 1.1056569246 -0.3538632765 -1.3722323530 + 6 H 1.5285815522 -1.1342470899 0.1531134461 + 7 H -0.2139876547 1.3633836051 -0.0984736176 + 8 H 0.2145159988 0.5640351782 1.4022235120 + 9 H -1.9483451337 -0.1613904017 0.5532923135 + 10 H -1.2050912060 -0.8599459966 -0.7168329880 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.091933 +H 1 1.096688 2 106.485087 +N 1 1.462145 2 107.670940 3 122.038428 0 +H 4 1.011674 1 110.995794 2 -69.186381 0 +H 4 1.013074 1 110.024629 2 172.408836 0 +C 1 1.517326 2 109.249675 3 -118.457240 0 +H 7 1.088632 1 111.167339 2 59.252893 0 +H 7 1.088843 1 110.116572 2 -61.449114 0 +H 7 1.091749 1 110.718899 2 179.110082 0 +$end + +PES scan, value: 70.0000 energy: -135.1525249614 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517326 + N ( 3) 2.441681 1.462145 + H ( 4) 1.088632 2.163403 3.394048 + H ( 5) 1.091749 2.160164 2.726550 1.762254 + H ( 6) 1.088843 2.150418 2.666857 1.770923 1.764807 + H ( 7) 2.151576 1.096688 2.149123 2.482287 2.512541 3.055815 + H ( 8) 2.141741 1.091933 2.073513 2.485565 3.055205 2.484191 + H ( 9) 3.329804 2.054594 1.011674 4.181725 3.615469 3.632577 + H ( 10) 2.597414 2.044168 1.013074 3.620520 2.454633 2.881842 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.753472 + H ( 9) 2.399527 2.434111 + H ( 10) 2.511543 2.921200 1.628995 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0958151192 3.50E-02 + 2 -134.9352953370 1.35E-02 + 3 -135.0997726857 4.02E-03 + 4 -135.1211771472 2.94E-03 + 5 -135.1522397108 2.75E-04 + 6 -135.1525071019 6.50E-05 + 7 -135.1525242112 1.30E-05 + 8 -135.1525249399 2.18E-06 + 9 -135.1525249588 7.74E-07 + 10 -135.1525249613 2.20E-07 + 11 -135.1525249616 3.07E-08 + 12 -135.1525249615 4.80E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 24.42 s + SCF energy in the final basis set = -135.1525249615 + Total energy in the final basis set = -135.1525249615 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.824 -0.687 -0.557 -0.533 + -0.492 -0.431 -0.420 -0.408 -0.303 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.146 0.162 0.174 0.222 + 0.246 0.295 0.309 0.349 0.370 0.382 0.441 0.460 + 0.470 0.495 0.504 0.506 0.525 0.535 0.551 0.583 + 0.591 0.618 0.644 0.685 0.730 0.801 0.839 0.853 + 0.889 0.947 0.974 1.006 1.014 1.060 1.094 1.103 + 1.118 1.163 1.175 1.191 1.208 1.221 1.250 1.269 + 1.325 1.341 1.377 1.381 1.408 1.427 1.470 1.531 + 1.549 1.568 1.608 1.662 1.683 1.733 1.821 1.866 + 2.226 2.296 2.325 2.348 2.409 2.432 2.485 2.542 + 2.565 2.632 2.672 2.750 2.803 2.811 2.833 2.847 + 2.890 2.904 2.956 2.977 2.987 3.020 3.062 3.077 + 3.088 3.110 3.136 3.159 3.215 3.255 3.282 3.311 + 3.344 3.367 3.378 3.396 3.418 3.442 3.472 3.490 + 3.499 3.505 3.543 3.605 3.650 3.675 3.731 3.752 + 3.766 3.795 3.799 3.833 3.835 3.865 3.892 3.927 + 3.956 3.969 4.008 4.012 4.042 4.082 4.104 4.120 + 4.143 4.165 4.191 4.256 4.279 4.306 4.326 4.365 + 4.425 4.448 4.508 4.639 4.692 4.767 4.801 4.817 + 4.827 4.845 4.901 4.933 5.009 5.035 5.059 5.141 + 5.213 5.267 5.293 5.318 5.338 5.365 5.389 5.468 + 5.484 5.533 5.658 5.740 5.787 5.800 5.839 5.882 + 5.979 6.082 6.132 6.728 12.155 12.903 13.452 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.824 -0.687 -0.557 -0.533 + -0.492 -0.431 -0.420 -0.408 -0.303 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.146 0.162 0.174 0.222 + 0.246 0.295 0.309 0.349 0.370 0.382 0.441 0.460 + 0.470 0.495 0.504 0.506 0.525 0.535 0.551 0.583 + 0.591 0.618 0.644 0.685 0.730 0.801 0.839 0.853 + 0.889 0.947 0.974 1.006 1.014 1.060 1.094 1.103 + 1.118 1.163 1.175 1.191 1.208 1.221 1.250 1.269 + 1.325 1.341 1.377 1.381 1.408 1.427 1.470 1.531 + 1.549 1.568 1.608 1.662 1.683 1.733 1.821 1.866 + 2.226 2.296 2.325 2.348 2.409 2.432 2.485 2.542 + 2.565 2.632 2.672 2.750 2.803 2.811 2.833 2.847 + 2.890 2.904 2.956 2.977 2.987 3.020 3.062 3.077 + 3.088 3.110 3.136 3.159 3.215 3.255 3.282 3.311 + 3.344 3.367 3.378 3.396 3.418 3.442 3.472 3.490 + 3.499 3.505 3.543 3.605 3.650 3.675 3.731 3.752 + 3.766 3.795 3.799 3.833 3.835 3.865 3.892 3.927 + 3.956 3.969 4.008 4.012 4.042 4.082 4.104 4.120 + 4.143 4.165 4.191 4.256 4.279 4.306 4.326 4.365 + 4.425 4.448 4.508 4.639 4.692 4.767 4.801 4.817 + 4.827 4.845 4.901 4.933 5.009 5.035 5.059 5.141 + 5.213 5.267 5.293 5.318 5.338 5.365 5.389 5.468 + 5.484 5.533 5.658 5.740 5.787 5.800 5.839 5.882 + 5.979 6.082 6.132 6.728 12.155 12.903 13.452 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332534 0.000000 + 2 C -0.101734 0.000000 + 3 N -0.421365 0.000000 + 4 H 0.102220 0.000000 + 5 H 0.099318 0.000000 + 6 H 0.121280 0.000000 + 7 H 0.084521 0.000000 + 8 H 0.108402 0.000000 + 9 H 0.171710 0.000000 + 10 H 0.168181 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3306 Y 0.9832 Z -0.6933 + Tot 1.2477 + Quadrupole Moments (Debye-Ang) + XX -18.9878 XY -0.7339 YY -22.6068 + XZ 0.7498 YZ 1.6472 ZZ -20.4955 + Octopole Moments (Debye-Ang^2) + XXX -13.2771 XXY 3.1374 XYY -0.7093 + YYY 8.3270 XXZ -0.4504 XYZ -1.9740 + YYZ -3.0722 XZZ -3.2569 YZZ 2.2364 + ZZZ -4.4193 + Hexadecapole Moments (Debye-Ang^3) + XXXX -156.0592 XXXY -4.6236 XXYY -38.9095 + XYYY -9.2257 YYYY -63.9505 XXXZ 12.3144 + XXYZ 0.6094 XYYZ 7.5951 YYYZ -2.2767 + XXZZ -36.3192 XYZZ -2.3644 YYZZ -19.5905 + XZZZ 15.2467 YZZZ -1.4305 ZZZZ -49.4455 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000125 0.0008676 -0.0012465 -0.0000113 -0.0000167 0.0000301 + 2 -0.0000295 -0.0007099 0.0013722 0.0000155 -0.0001060 0.0000394 + 3 0.0000075 -0.0015147 0.0001455 -0.0000704 0.0000247 0.0000831 + 7 8 9 10 + 1 -0.0004546 -0.0000269 -0.0000061 0.0008769 + 2 0.0004145 0.0000336 0.0000307 -0.0010603 + 3 0.0011118 -0.0000195 0.0000086 0.0002233 + Max gradient component = 1.515E-03 + RMS gradient = 5.944E-04 + Gradient time: CPU 6.02 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2684851698 -0.1820273886 -0.3064581417 + 2 C 0.0204583291 0.3869511741 0.3423651087 + 3 N -1.0771459503 -0.5742854543 0.2466744688 + 4 H 2.1108688235 0.4997871829 -0.2033140084 + 5 H 1.1056569246 -0.3538632765 -1.3722323530 + 6 H 1.5285815522 -1.1342470899 0.1531134461 + 7 H -0.2139876547 1.3633836051 -0.0984736176 + 8 H 0.2145159988 0.5640351782 1.4022235120 + 9 H -1.9483451337 -0.1613904017 0.5532923135 + 10 H -1.2050912060 -0.8599459966 -0.7168329880 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152524961 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 70.000 80.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056347 0.072574 0.081231 0.083012 + 0.083747 0.100570 0.133110 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218538 0.306255 0.340511 0.345902 + 0.346113 0.349467 0.349712 0.366971 0.454617 0.456933 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01610653 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01394846 + Step Taken. Stepsize is 0.171942 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171936 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.198294 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2816648787 -0.1842899520 -0.3150678795 + 2 C 0.0292011901 0.3878990922 0.3223136470 + 3 N -1.0916888041 -0.5475172789 0.2427439335 + 4 H 2.1271335540 0.4910395019 -0.1957948610 + 5 H 1.1313493617 -0.3466529295 -1.3841657111 + 6 H 1.5295747749 -1.1418284464 0.1401828348 + 7 H -0.2438209717 1.3801510266 -0.0566815574 + 8 H 0.2027286707 0.5608769928 1.3864007235 + 9 H -1.9611129261 -0.1350677394 0.5549147774 + 10 H -1.2010328751 -0.9162127345 -0.6944881667 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0487732426 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517340 + N ( 3) 2.464933 1.462098 + H ( 4) 1.088629 2.163422 3.410533 + H ( 5) 1.091754 2.160178 2.762079 1.762254 + H ( 6) 1.088849 2.150432 2.689749 1.770936 1.764802 + H ( 7) 2.200306 1.096696 2.127073 2.536000 2.575880 3.089348 + H ( 8) 2.148109 1.091932 2.052317 2.492299 3.059736 2.492546 + H ( 9) 3.357812 2.070978 1.011664 4.203491 3.656245 3.656565 + H ( 10) 2.616001 2.061085 1.013063 3.647704 2.498011 2.864227 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.718459 + H ( 9) 2.370449 2.420314 + H ( 10) 2.568334 2.912463 1.657986 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.38E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0898630666 3.49E-02 + 2 -134.9344834731 1.34E-02 + 3 -135.0986288173 4.00E-03 + 4 -135.1198066845 2.93E-03 + 5 -135.1506376987 2.70E-04 + 6 -135.1508949763 6.38E-05 + 7 -135.1509115376 1.27E-05 + 8 -135.1509122289 2.28E-06 + 9 -135.1509122491 8.23E-07 + 10 -135.1509122519 2.10E-07 + 11 -135.1509122522 2.97E-08 + 12 -135.1509122520 4.78E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.04 s wall 25.06 s + SCF energy in the final basis set = -135.1509122520 + Total energy in the final basis set = -135.1509122520 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.524 -0.980 -0.824 -0.689 -0.559 -0.528 + -0.493 -0.432 -0.425 -0.407 -0.295 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.147 0.161 0.174 0.223 + 0.248 0.294 0.307 0.347 0.369 0.387 0.441 0.461 + 0.472 0.494 0.505 0.507 0.526 0.532 0.553 0.583 + 0.592 0.617 0.652 0.685 0.724 0.807 0.829 0.848 + 0.892 0.949 0.977 1.008 1.020 1.056 1.090 1.100 + 1.116 1.154 1.169 1.188 1.201 1.218 1.252 1.285 + 1.325 1.348 1.372 1.385 1.415 1.426 1.461 1.531 + 1.553 1.572 1.611 1.654 1.693 1.735 1.830 1.854 + 2.221 2.287 2.321 2.342 2.405 2.426 2.500 2.540 + 2.554 2.632 2.685 2.742 2.805 2.805 2.831 2.845 + 2.885 2.910 2.956 2.984 2.996 3.020 3.062 3.075 + 3.083 3.110 3.133 3.162 3.221 3.256 3.274 3.311 + 3.340 3.355 3.379 3.394 3.417 3.441 3.477 3.491 + 3.502 3.505 3.559 3.594 3.644 3.667 3.738 3.743 + 3.759 3.777 3.799 3.831 3.839 3.867 3.892 3.939 + 3.964 3.980 4.007 4.021 4.053 4.082 4.102 4.120 + 4.144 4.161 4.196 4.251 4.273 4.293 4.330 4.373 + 4.401 4.433 4.503 4.635 4.682 4.763 4.797 4.816 + 4.835 4.847 4.893 4.939 5.019 5.049 5.067 5.133 + 5.218 5.263 5.280 5.306 5.314 5.353 5.390 5.452 + 5.476 5.509 5.685 5.734 5.780 5.800 5.854 5.905 + 5.975 6.104 6.141 6.699 12.119 12.894 13.448 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.524 -0.980 -0.824 -0.689 -0.559 -0.528 + -0.493 -0.432 -0.425 -0.407 -0.295 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.147 0.161 0.174 0.223 + 0.248 0.294 0.307 0.347 0.369 0.387 0.441 0.461 + 0.472 0.494 0.505 0.507 0.526 0.532 0.553 0.583 + 0.592 0.617 0.652 0.685 0.724 0.807 0.829 0.848 + 0.892 0.949 0.977 1.008 1.020 1.056 1.090 1.100 + 1.116 1.154 1.169 1.188 1.201 1.218 1.252 1.285 + 1.325 1.348 1.372 1.385 1.415 1.426 1.461 1.531 + 1.553 1.572 1.611 1.654 1.693 1.735 1.830 1.854 + 2.221 2.287 2.321 2.342 2.405 2.426 2.500 2.540 + 2.554 2.632 2.685 2.742 2.805 2.805 2.831 2.845 + 2.885 2.910 2.956 2.984 2.996 3.020 3.062 3.075 + 3.083 3.110 3.133 3.162 3.221 3.256 3.274 3.311 + 3.340 3.355 3.379 3.394 3.417 3.441 3.477 3.491 + 3.502 3.505 3.559 3.594 3.644 3.667 3.738 3.743 + 3.759 3.777 3.799 3.831 3.839 3.867 3.892 3.939 + 3.964 3.980 4.007 4.021 4.053 4.082 4.102 4.120 + 4.144 4.161 4.196 4.251 4.273 4.293 4.330 4.373 + 4.401 4.433 4.503 4.635 4.682 4.763 4.797 4.816 + 4.835 4.847 4.893 4.939 5.019 5.049 5.067 5.133 + 5.218 5.263 5.280 5.306 5.314 5.353 5.390 5.452 + 5.476 5.509 5.685 5.734 5.780 5.800 5.854 5.905 + 5.975 6.104 6.141 6.699 12.119 12.894 13.448 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334334 0.000000 + 2 C -0.096547 0.000000 + 3 N -0.435987 0.000000 + 4 H 0.104274 0.000000 + 5 H 0.100198 0.000000 + 6 H 0.122437 0.000000 + 7 H 0.084845 0.000000 + 8 H 0.106047 0.000000 + 9 H 0.177068 0.000000 + 10 H 0.171999 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2838 Y 0.8662 Z -0.6786 + Tot 1.1364 + Quadrupole Moments (Debye-Ang) + XX -18.8948 XY -0.7330 YY -22.2996 + XZ 0.6230 YZ 1.7698 ZZ -20.6564 + Octopole Moments (Debye-Ang^2) + XXX -13.1733 XXY 3.0207 XYY -1.0506 + YYY 7.5144 XXZ -0.1678 XYZ -2.1055 + YYZ -2.9107 XZZ -3.2180 YZZ 2.0924 + ZZZ -4.1284 + Hexadecapole Moments (Debye-Ang^3) + XXXX -157.8129 XXXY -4.1650 XXYY -38.9270 + XYYY -8.4822 YYYY -62.6442 XXXZ 12.3562 + XXYZ 0.6876 XYYZ 7.8157 YYYZ -2.2616 + XXZZ -36.8222 XYZZ -2.2692 YYZZ -19.4114 + XZZZ 15.4416 YZZZ -1.6905 ZZZZ -49.3290 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0034607 0.0098361 -0.0056421 0.0004224 -0.0002291 0.0005725 + 2 -0.0021812 -0.0041940 0.0080932 -0.0000321 -0.0000220 -0.0002117 + 3 0.0018057 -0.0111454 0.0006000 -0.0001711 0.0001033 -0.0003085 + 7 8 9 10 + 1 -0.0061331 -0.0037897 -0.0016074 0.0031097 + 2 0.0007899 0.0016240 0.0000040 -0.0038702 + 3 0.0079911 -0.0012300 0.0032804 -0.0009254 + Max gradient component = 1.115E-02 + RMS gradient = 4.149E-03 + Gradient time: CPU 6.02 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2816648787 -0.1842899520 -0.3150678795 + 2 C 0.0292011901 0.3878990922 0.3223136470 + 3 N -1.0916888041 -0.5475172789 0.2427439335 + 4 H 2.1271335540 0.4910395019 -0.1957948610 + 5 H 1.1313493617 -0.3466529295 -1.3841657111 + 6 H 1.5295747749 -1.1418284464 0.1401828348 + 7 H -0.2438209717 1.3801510266 -0.0566815574 + 8 H 0.2027286707 0.5608769928 1.3864007235 + 9 H -1.9611129261 -0.1350677394 0.5549147774 + 10 H -1.2010328751 -0.9162127345 -0.6944881667 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150912252 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 79.851 80.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.962876 0.044997 0.061048 0.073332 0.082117 0.083061 + 0.083755 0.117536 0.139104 0.160000 0.162044 0.227627 + 0.313597 0.340645 0.346113 0.347305 0.349491 0.349799 + 0.367015 0.455296 0.460883 1.043360 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003381 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079457 + Step Taken. Stepsize is 0.078215 + + Maximum Tolerance Cnvgd? + Gradient 0.006180 0.000300 NO + Displacement 0.033331 0.001200 NO + Energy change 0.001613 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.105722 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2687773481 -0.1813770287 -0.3148834907 + 2 C 0.0269707736 0.3926242504 0.3310331065 + 3 N -1.0865748220 -0.5503268141 0.2436147161 + 4 H 2.1171360458 0.4900044380 -0.1966155954 + 5 H 1.1135221077 -0.3401410832 -1.3838842050 + 6 H 1.5117314826 -1.1409406596 0.1383355732 + 7 H -0.2216389092 1.3879164230 -0.0582798984 + 8 H 0.2153956618 0.5624545465 1.3947358064 + 9 H -1.9613869198 -0.1380065757 0.5340305196 + 10 H -1.1799359155 -0.9338099637 -0.6877287919 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2140407959 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.512868 + N ( 3) 2.448618 1.461774 + H ( 4) 1.088326 2.157936 3.397036 + H ( 5) 1.091821 2.158351 2.744696 1.762382 + H ( 6) 1.088667 2.143238 2.666665 1.771635 1.765504 + H ( 7) 2.179419 1.097259 2.143838 2.509034 2.554616 3.072190 + H ( 8) 2.141424 1.093531 2.063611 2.480779 3.056475 2.482052 + H ( 9) 3.340134 2.067932 1.009775 4.190775 3.629645 3.636620 + H ( 10) 2.588700 2.062505 1.011522 3.624793 2.469215 2.823182 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.727322 + H ( 9) 2.388723 2.443326 + H ( 10) 2.589392 2.919318 1.654287 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.17E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0981782630 3.50E-02 + 2 -134.9354515919 1.34E-02 + 3 -135.0990684557 4.00E-03 + 4 -135.1202904928 2.93E-03 + 5 -135.1511751059 2.68E-04 + 6 -135.1514286405 6.39E-05 + 7 -135.1514452303 1.27E-05 + 8 -135.1514459154 2.24E-06 + 9 -135.1514459351 7.91E-07 + 10 -135.1514459377 2.14E-07 + 11 -135.1514459380 3.01E-08 + 12 -135.1514459379 4.83E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 26.11 s + SCF energy in the final basis set = -135.1514459379 + Total energy in the final basis set = -135.1514459379 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.523 -0.981 -0.825 -0.689 -0.559 -0.530 + -0.495 -0.432 -0.422 -0.409 -0.297 + -- Virtual -- + 0.069 0.102 0.109 0.134 0.147 0.161 0.174 0.224 + 0.247 0.293 0.308 0.349 0.370 0.386 0.442 0.460 + 0.471 0.494 0.504 0.507 0.527 0.534 0.555 0.583 + 0.592 0.616 0.652 0.686 0.722 0.812 0.833 0.850 + 0.891 0.950 0.978 1.006 1.019 1.061 1.089 1.100 + 1.118 1.157 1.172 1.186 1.203 1.215 1.253 1.281 + 1.324 1.347 1.372 1.385 1.414 1.427 1.463 1.531 + 1.551 1.569 1.609 1.656 1.693 1.737 1.829 1.858 + 2.223 2.291 2.326 2.344 2.408 2.430 2.497 2.541 + 2.560 2.633 2.681 2.744 2.804 2.807 2.833 2.846 + 2.885 2.911 2.957 2.988 2.997 3.021 3.061 3.079 + 3.083 3.109 3.135 3.163 3.219 3.254 3.274 3.312 + 3.345 3.361 3.377 3.391 3.416 3.444 3.475 3.490 + 3.503 3.509 3.560 3.601 3.653 3.668 3.736 3.750 + 3.765 3.784 3.804 3.829 3.841 3.865 3.896 3.938 + 3.961 3.976 4.008 4.022 4.050 4.084 4.105 4.124 + 4.147 4.165 4.196 4.253 4.274 4.294 4.329 4.376 + 4.410 4.438 4.507 4.631 4.680 4.766 4.801 4.816 + 4.832 4.844 4.896 4.936 5.011 5.044 5.073 5.131 + 5.222 5.268 5.285 5.313 5.324 5.359 5.397 5.462 + 5.478 5.517 5.691 5.739 5.777 5.799 5.850 5.906 + 5.982 6.107 6.143 6.704 12.134 12.925 13.486 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.523 -0.981 -0.825 -0.689 -0.559 -0.530 + -0.495 -0.432 -0.422 -0.409 -0.297 + -- Virtual -- + 0.069 0.102 0.109 0.134 0.147 0.161 0.174 0.224 + 0.247 0.293 0.308 0.349 0.370 0.386 0.442 0.460 + 0.471 0.494 0.504 0.507 0.527 0.534 0.555 0.583 + 0.592 0.616 0.652 0.686 0.722 0.812 0.833 0.850 + 0.891 0.950 0.978 1.006 1.019 1.061 1.089 1.100 + 1.118 1.157 1.172 1.186 1.203 1.215 1.253 1.281 + 1.324 1.347 1.372 1.385 1.414 1.427 1.463 1.531 + 1.551 1.569 1.609 1.656 1.693 1.737 1.829 1.858 + 2.223 2.291 2.326 2.344 2.408 2.430 2.497 2.541 + 2.560 2.633 2.681 2.744 2.804 2.807 2.833 2.846 + 2.885 2.911 2.957 2.988 2.997 3.021 3.061 3.079 + 3.083 3.109 3.135 3.163 3.219 3.254 3.274 3.312 + 3.345 3.361 3.377 3.391 3.416 3.444 3.475 3.490 + 3.503 3.509 3.560 3.601 3.653 3.668 3.736 3.750 + 3.765 3.784 3.804 3.829 3.841 3.865 3.896 3.938 + 3.961 3.976 4.008 4.022 4.050 4.084 4.105 4.124 + 4.147 4.165 4.196 4.253 4.274 4.294 4.329 4.376 + 4.410 4.438 4.507 4.631 4.680 4.766 4.801 4.816 + 4.832 4.844 4.896 4.936 5.011 5.044 5.073 5.131 + 5.222 5.268 5.285 5.313 5.324 5.359 5.397 5.462 + 5.478 5.517 5.691 5.739 5.777 5.799 5.850 5.906 + 5.982 6.107 6.143 6.704 12.134 12.925 13.486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335176 0.000000 + 2 C -0.094133 0.000000 + 3 N -0.433719 0.000000 + 4 H 0.103572 0.000000 + 5 H 0.099670 0.000000 + 6 H 0.122169 0.000000 + 7 H 0.083814 0.000000 + 8 H 0.105365 0.000000 + 9 H 0.176164 0.000000 + 10 H 0.172274 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2856 Y 0.8503 Z -0.6983 + Tot 1.1367 + Quadrupole Moments (Debye-Ang) + XX -18.9623 XY -0.6691 YY -22.2332 + XZ 0.6764 YZ 1.7740 ZZ -20.7040 + Octopole Moments (Debye-Ang^2) + XXX -13.1486 XXY 3.0063 XYY -1.0566 + YYY 7.3682 XXZ -0.2622 XYZ -2.1036 + YYZ -3.0140 XZZ -3.0507 YZZ 2.0948 + ZZZ -4.2709 + Hexadecapole Moments (Debye-Ang^3) + XXXX -155.7797 XXXY -4.3816 XXYY -38.6396 + XYYY -8.5116 YYYY -62.8506 XXXZ 12.3299 + XXYZ 0.6703 XYYZ 7.7806 YYYZ -2.2956 + XXZZ -36.6647 XYZZ -2.3500 YYZZ -19.5057 + XZZZ 15.3703 YZZZ -1.7425 ZZZZ -49.5656 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003415 0.0076712 -0.0055367 -0.0001392 -0.0000780 -0.0000613 + 2 -0.0010032 -0.0034825 0.0049325 0.0001312 -0.0000915 0.0000734 + 3 0.0016770 -0.0090683 -0.0016689 -0.0000045 0.0000364 0.0000178 + 7 8 9 10 + 1 -0.0029857 -0.0019952 0.0001117 0.0026716 + 2 0.0016055 0.0016711 -0.0002437 -0.0035926 + 3 0.0062674 -0.0001977 0.0024671 0.0004736 + Max gradient component = 9.068E-03 + RMS gradient = 3.157E-03 + Gradient time: CPU 6.09 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2687773481 -0.1813770287 -0.3148834907 + 2 C 0.0269707736 0.3926242504 0.3310331065 + 3 N -1.0865748220 -0.5503268141 0.2436147161 + 4 H 2.1171360458 0.4900044380 -0.1966155954 + 5 H 1.1135221077 -0.3401410832 -1.3838842050 + 6 H 1.5117314826 -1.1409406596 0.1383355732 + 7 H -0.2216389092 1.3879164230 -0.0582798984 + 8 H 0.2153956618 0.5624545465 1.3947358064 + 9 H -1.9613869198 -0.1380065757 0.5340305196 + 10 H -1.1799359155 -0.9338099637 -0.6877287919 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151445938 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 80.000 80.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.952820 0.035891 0.045054 0.071510 0.080143 0.083063 + 0.083756 0.102389 0.133551 0.159839 0.160000 0.160000 + 0.160000 0.165727 0.234730 0.332984 0.340880 0.346113 + 0.348453 0.349583 0.351509 0.377613 0.454798 0.463907 + 1.059103 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000005 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00055392 + Step Taken. Stepsize is 0.119506 + + Maximum Tolerance Cnvgd? + Gradient 0.002473 0.000300 NO + Displacement 0.061725 0.001200 NO + Energy change -0.000534 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.125026 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2579476235 -0.1783241979 -0.3146518268 + 2 C 0.0216556943 0.3940545655 0.3466419795 + 3 N -1.0856833926 -0.5501757976 0.2523304202 + 4 H 2.1096536670 0.4899991205 -0.2022931581 + 5 H 1.0927487139 -0.3318538692 -1.3829301428 + 6 H 1.5050325378 -1.1404562140 0.1314016141 + 7 H -0.2040789321 1.3863774925 -0.0642767029 + 8 H 0.2286947974 0.5587783752 1.4083059601 + 9 H -1.9696024643 -0.1313221192 0.4993659563 + 10 H -1.1523713917 -0.9486798230 -0.6735363592 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3237624971 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.514379 + N ( 3) 2.439744 1.458309 + H ( 4) 1.088432 2.161081 3.390992 + H ( 5) 1.091824 2.160001 2.732638 1.761659 + H ( 6) 1.088904 2.145101 2.659862 1.770679 1.765507 + H ( 7) 2.156038 1.097504 2.151210 2.485136 2.524466 3.056835 + H ( 8) 2.138052 1.094134 2.072112 2.477250 3.054638 2.479298 + H ( 9) 3.328951 2.065056 1.008850 4.185534 3.600173 3.636872 + H ( 10) 2.555755 2.054760 1.010189 3.596203 2.433984 2.783253 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743764 + H ( 9) 2.395450 2.476877 + H ( 10) 2.592865 2.917849 1.646706 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17712 function pairs ( 22188 Cartesian) + Smallest overlap matrix eigenvalue = 7.97E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1036218208 3.51E-02 + 2 -134.9359812630 1.34E-02 + 3 -135.0994222370 4.00E-03 + 4 -135.1206889503 2.93E-03 + 5 -135.1515169098 2.66E-04 + 6 -135.1517672065 6.37E-05 + 7 -135.1517836435 1.26E-05 + 8 -135.1517843182 2.21E-06 + 9 -135.1517843375 7.62E-07 + 10 -135.1517843399 2.17E-07 + 11 -135.1517843402 3.01E-08 + 12 -135.1517843401 4.72E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.35 s wall 25.81 s + SCF energy in the final basis set = -135.1517843401 + Total energy in the final basis set = -135.1517843401 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.523 -0.983 -0.825 -0.688 -0.560 -0.531 + -0.496 -0.432 -0.419 -0.410 -0.298 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.147 0.161 0.174 0.224 + 0.247 0.294 0.310 0.350 0.371 0.384 0.444 0.459 + 0.470 0.495 0.502 0.506 0.526 0.535 0.556 0.582 + 0.592 0.615 0.651 0.683 0.721 0.816 0.834 0.853 + 0.890 0.949 0.979 1.005 1.015 1.068 1.087 1.100 + 1.119 1.159 1.175 1.185 1.206 1.214 1.252 1.279 + 1.323 1.345 1.372 1.379 1.412 1.429 1.466 1.531 + 1.549 1.567 1.607 1.655 1.693 1.742 1.826 1.863 + 2.224 2.293 2.330 2.346 2.409 2.433 2.491 2.545 + 2.564 2.631 2.676 2.743 2.804 2.809 2.834 2.847 + 2.887 2.910 2.956 2.991 2.997 3.021 3.056 3.083 + 3.087 3.109 3.137 3.162 3.215 3.253 3.275 3.313 + 3.349 3.368 3.373 3.388 3.415 3.448 3.472 3.491 + 3.500 3.510 3.558 3.606 3.658 3.674 3.731 3.753 + 3.771 3.790 3.806 3.825 3.847 3.860 3.898 3.931 + 3.954 3.970 4.007 4.025 4.047 4.085 4.110 4.125 + 4.147 4.170 4.194 4.253 4.274 4.292 4.326 4.378 + 4.420 4.443 4.509 4.633 4.683 4.769 4.803 4.818 + 4.823 4.844 4.896 4.929 5.006 5.040 5.077 5.139 + 5.220 5.270 5.291 5.318 5.338 5.355 5.397 5.469 + 5.480 5.529 5.692 5.742 5.776 5.796 5.841 5.906 + 5.990 6.107 6.147 6.713 12.149 12.965 13.483 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.523 -0.983 -0.825 -0.688 -0.560 -0.531 + -0.496 -0.432 -0.419 -0.410 -0.298 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.147 0.161 0.174 0.224 + 0.247 0.294 0.310 0.350 0.371 0.384 0.444 0.459 + 0.470 0.495 0.502 0.506 0.526 0.535 0.556 0.582 + 0.592 0.615 0.651 0.683 0.721 0.816 0.834 0.853 + 0.890 0.949 0.979 1.005 1.015 1.068 1.087 1.100 + 1.119 1.159 1.175 1.185 1.206 1.214 1.252 1.279 + 1.323 1.345 1.372 1.379 1.412 1.429 1.466 1.531 + 1.549 1.567 1.607 1.655 1.693 1.742 1.826 1.863 + 2.224 2.293 2.330 2.346 2.409 2.433 2.491 2.545 + 2.564 2.631 2.676 2.743 2.804 2.809 2.834 2.847 + 2.887 2.910 2.956 2.991 2.997 3.021 3.056 3.083 + 3.087 3.109 3.137 3.162 3.215 3.253 3.275 3.313 + 3.349 3.368 3.373 3.388 3.415 3.448 3.472 3.491 + 3.500 3.510 3.558 3.606 3.658 3.674 3.731 3.753 + 3.771 3.790 3.806 3.825 3.847 3.860 3.898 3.931 + 3.954 3.970 4.007 4.025 4.047 4.085 4.110 4.125 + 4.147 4.170 4.194 4.253 4.274 4.292 4.326 4.378 + 4.420 4.443 4.509 4.633 4.683 4.769 4.803 4.818 + 4.823 4.844 4.896 4.929 5.006 5.040 5.077 5.139 + 5.220 5.270 5.291 5.318 5.338 5.355 5.397 5.469 + 5.480 5.529 5.692 5.742 5.776 5.796 5.841 5.906 + 5.990 6.107 6.147 6.713 12.149 12.965 13.483 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336734 0.000000 + 2 C -0.092181 0.000000 + 3 N -0.429115 0.000000 + 4 H 0.103734 0.000000 + 5 H 0.099094 0.000000 + 6 H 0.121870 0.000000 + 7 H 0.082336 0.000000 + 8 H 0.104589 0.000000 + 9 H 0.174968 0.000000 + 10 H 0.171440 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2722 Y 0.8408 Z -0.7477 + Tot 1.1576 + Quadrupole Moments (Debye-Ang) + XX -19.0103 XY -0.6672 YY -22.1908 + XZ 0.7786 YZ 1.7664 ZZ -20.7964 + Octopole Moments (Debye-Ang^2) + XXX -13.0253 XXY 3.1021 XYY -0.9997 + YYY 7.1856 XXZ -0.5278 XYZ -2.1228 + YYZ -3.2080 XZZ -2.7795 YZZ 2.1449 + ZZZ -4.6102 + Hexadecapole Moments (Debye-Ang^3) + XXXX -154.0648 XXXY -4.7213 XXYY -38.4709 + XYYY -8.4777 YYYY -62.7636 XXXZ 12.6203 + XXYZ 0.6950 XYYZ 7.8072 YYYZ -2.3207 + XXZZ -36.8311 XYZZ -2.4523 YYZZ -19.6409 + XZZZ 15.5619 YZZZ -1.7451 ZZZZ -50.0859 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007690 0.0019276 -0.0036300 -0.0000108 0.0001590 -0.0002230 + 2 0.0003309 -0.0034834 0.0038170 0.0000518 -0.0001538 0.0001861 + 3 0.0006989 -0.0049609 -0.0025994 -0.0001368 0.0000141 0.0001607 + 7 8 9 10 + 1 -0.0003153 -0.0002722 0.0008080 0.0023257 + 2 0.0015302 0.0007176 -0.0005146 -0.0024818 + 3 0.0031236 0.0005894 0.0013761 0.0017343 + Max gradient component = 4.961E-03 + RMS gradient = 1.887E-03 + Gradient time: CPU 6.16 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2579476235 -0.1783241979 -0.3146518268 + 2 C 0.0216556943 0.3940545655 0.3466419795 + 3 N -1.0856833926 -0.5501757976 0.2523304202 + 4 H 2.1096536670 0.4899991205 -0.2022931581 + 5 H 1.0927487139 -0.3318538692 -1.3829301428 + 6 H 1.5050325378 -1.1404562140 0.1314016141 + 7 H -0.2040789321 1.3863774925 -0.0642767029 + 8 H 0.2286947974 0.5587783752 1.4083059601 + 9 H -1.9696024643 -0.1313221192 0.4993659563 + 10 H -1.1523713917 -0.9486798230 -0.6735363592 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151784340 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 80.000 80.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.938391 0.023495 0.045091 0.072491 0.080785 0.083073 + 0.083762 0.109816 0.137597 0.159829 0.160000 0.161018 + 0.166184 0.235558 0.333851 0.341108 0.346116 0.349210 + 0.349693 0.357187 0.376507 0.455940 0.470328 1.083361 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000066 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00010261 + Step Taken. Stepsize is 0.060730 + + Maximum Tolerance Cnvgd? + Gradient 0.001354 0.000300 NO + Displacement 0.034558 0.001200 NO + Energy change -0.000338 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.058065 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2554585073 -0.1782348696 -0.3143947641 + 2 C 0.0206686316 0.3941334522 0.3545459722 + 3 N -1.0857972855 -0.5506131111 0.2583789892 + 4 H 2.1072710599 0.4904091565 -0.2053306290 + 5 H 1.0830714192 -0.3290573016 -1.3819462457 + 6 H 1.5073986483 -1.1414863230 0.1272943131 + 7 H -0.2039494703 1.3825738987 -0.0651570537 + 8 H 0.2348612653 0.5575374135 1.4140358972 + 9 H -1.9730779382 -0.1237132814 0.4801437814 + 10 H -1.1419079845 -0.9531515014 -0.6672125201 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3223527509 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516507 + N ( 3) 2.438896 1.458102 + H ( 4) 1.088377 2.162554 3.390345 + H ( 5) 1.091847 2.160349 2.728323 1.762082 + H ( 6) 1.089227 2.149451 2.662889 1.770189 1.765758 + H ( 7) 2.151305 1.097095 2.149312 2.481400 2.513969 3.055590 + H ( 8) 2.137862 1.093205 2.075495 2.476444 3.053363 2.482285 + H ( 9) 3.325314 2.063726 1.009302 4.182854 3.584633 3.643361 + H ( 10) 2.544080 2.052012 1.010893 3.585299 2.418857 2.772280 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749643 + H ( 9) 2.386644 2.492238 + H ( 10) 2.588020 2.917065 1.641718 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2583 shell pairs + There are 17723 function pairs ( 22201 Cartesian) + Smallest overlap matrix eigenvalue = 7.91E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1022931032 3.50E-02 + 2 -134.9359051735 1.34E-02 + 3 -135.0995090119 4.00E-03 + 4 -135.1207692346 2.93E-03 + 5 -135.1515846778 2.68E-04 + 6 -135.1518378422 6.36E-05 + 7 -135.1518542699 1.25E-05 + 8 -135.1518549420 2.21E-06 + 9 -135.1518549613 7.56E-07 + 10 -135.1518549637 2.19E-07 + 11 -135.1518549640 3.01E-08 + 12 -135.1518549638 4.70E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.40 s wall 25.57 s + SCF energy in the final basis set = -135.1518549638 + Total energy in the final basis set = -135.1518549638 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.825 -0.688 -0.559 -0.532 + -0.496 -0.432 -0.418 -0.410 -0.299 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.147 0.160 0.175 0.224 + 0.246 0.294 0.310 0.350 0.371 0.384 0.445 0.458 + 0.469 0.495 0.501 0.506 0.525 0.535 0.556 0.581 + 0.592 0.615 0.651 0.682 0.720 0.817 0.833 0.855 + 0.890 0.949 0.979 1.006 1.014 1.071 1.086 1.099 + 1.119 1.159 1.175 1.184 1.207 1.214 1.251 1.279 + 1.323 1.343 1.372 1.375 1.411 1.429 1.467 1.531 + 1.549 1.567 1.606 1.655 1.692 1.743 1.824 1.863 + 2.224 2.294 2.329 2.347 2.408 2.433 2.488 2.547 + 2.565 2.630 2.673 2.742 2.805 2.810 2.834 2.847 + 2.889 2.909 2.955 2.991 2.996 3.021 3.056 3.083 + 3.088 3.109 3.138 3.161 3.215 3.254 3.276 3.312 + 3.349 3.369 3.372 3.387 3.415 3.450 3.471 3.492 + 3.497 3.508 3.555 3.605 3.659 3.677 3.728 3.752 + 3.773 3.790 3.806 3.824 3.848 3.859 3.897 3.929 + 3.951 3.969 4.007 4.026 4.046 4.084 4.111 4.125 + 4.143 4.171 4.191 4.252 4.272 4.290 4.325 4.378 + 4.421 4.448 4.509 4.636 4.685 4.770 4.804 4.817 + 4.822 4.843 4.897 4.924 5.005 5.039 5.079 5.144 + 5.218 5.270 5.292 5.319 5.343 5.351 5.394 5.470 + 5.480 5.532 5.687 5.741 5.775 5.794 5.838 5.903 + 5.990 6.102 6.146 6.717 12.148 12.958 13.471 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.825 -0.688 -0.559 -0.532 + -0.496 -0.432 -0.418 -0.410 -0.299 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.147 0.160 0.175 0.224 + 0.246 0.294 0.310 0.350 0.371 0.384 0.445 0.458 + 0.469 0.495 0.501 0.506 0.525 0.535 0.556 0.581 + 0.592 0.615 0.651 0.682 0.720 0.817 0.833 0.855 + 0.890 0.949 0.979 1.006 1.014 1.071 1.086 1.099 + 1.119 1.159 1.175 1.184 1.207 1.214 1.251 1.279 + 1.323 1.343 1.372 1.375 1.411 1.429 1.467 1.531 + 1.549 1.567 1.606 1.655 1.692 1.743 1.824 1.863 + 2.224 2.294 2.329 2.347 2.408 2.433 2.488 2.547 + 2.565 2.630 2.673 2.742 2.805 2.810 2.834 2.847 + 2.889 2.909 2.955 2.991 2.996 3.021 3.056 3.083 + 3.088 3.109 3.138 3.161 3.215 3.254 3.276 3.312 + 3.349 3.369 3.372 3.387 3.415 3.450 3.471 3.492 + 3.497 3.508 3.555 3.605 3.659 3.677 3.728 3.752 + 3.773 3.790 3.806 3.824 3.848 3.859 3.897 3.929 + 3.951 3.969 4.007 4.026 4.046 4.084 4.111 4.125 + 4.143 4.171 4.191 4.252 4.272 4.290 4.325 4.378 + 4.421 4.448 4.509 4.636 4.685 4.770 4.804 4.817 + 4.822 4.843 4.897 4.924 5.005 5.039 5.079 5.144 + 5.218 5.270 5.292 5.319 5.343 5.351 5.394 5.470 + 5.480 5.532 5.687 5.741 5.775 5.794 5.838 5.903 + 5.990 6.102 6.146 6.717 12.148 12.958 13.471 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337156 0.000000 + 2 C -0.092551 0.000000 + 3 N -0.426651 0.000000 + 4 H 0.103967 0.000000 + 5 H 0.098826 0.000000 + 6 H 0.122000 0.000000 + 7 H 0.082409 0.000000 + 8 H 0.104675 0.000000 + 9 H 0.173878 0.000000 + 10 H 0.170603 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2568 Y 0.8509 Z -0.7785 + Tot 1.1815 + Quadrupole Moments (Debye-Ang) + XX -19.0368 XY -0.7081 YY -22.1793 + XZ 0.8535 YZ 1.7709 ZZ -20.8483 + Octopole Moments (Debye-Ang^2) + XXX -12.9493 XXY 3.1973 XYY -0.9613 + YYY 7.1647 XXZ -0.7085 XYZ -2.1439 + YYZ -3.3045 XZZ -2.6540 YZZ 2.1961 + ZZZ -4.8097 + Hexadecapole Moments (Debye-Ang^3) + XXXX -153.7308 XXXY -4.9301 XXYY -38.4476 + XYYY -8.4793 YYYY -62.7132 XXXZ 12.9082 + XXYZ 0.7300 XYYZ 7.8352 YYYZ -2.3263 + XXZZ -37.0214 XYZZ -2.4939 YYZZ -19.7124 + XZZZ 15.7086 YZZZ -1.7339 ZZZZ -50.3560 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003867 0.0001883 -0.0023453 -0.0000550 0.0000632 0.0000118 + 2 0.0002396 -0.0024990 0.0036287 0.0000279 -0.0001622 0.0000167 + 3 0.0002424 -0.0025465 -0.0021227 -0.0000985 -0.0000107 0.0001000 + 7 8 9 10 + 1 -0.0001180 0.0002232 0.0005815 0.0018370 + 2 0.0010812 0.0002628 -0.0003762 -0.0022196 + 3 0.0020197 0.0002526 0.0008173 0.0013464 + Max gradient component = 3.629E-03 + RMS gradient = 1.329E-03 + Gradient time: CPU 6.11 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2554585073 -0.1782348696 -0.3143947641 + 2 C 0.0206686316 0.3941334522 0.3545459722 + 3 N -1.0857972855 -0.5506131111 0.2583789892 + 4 H 2.1072710599 0.4904091565 -0.2053306290 + 5 H 1.0830714192 -0.3290573016 -1.3819462457 + 6 H 1.5073986483 -1.1414863230 0.1272943131 + 7 H -0.2039494703 1.3825738987 -0.0651570537 + 8 H 0.2348612653 0.5575374135 1.4140358972 + 9 H -1.9730779382 -0.1237132814 0.4801437814 + 10 H -1.1419079845 -0.9531515014 -0.6672125201 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151854964 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 80.000 80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014950 0.045279 0.074393 0.081324 0.083165 0.083771 + 0.109501 0.135068 0.159762 0.159983 0.160000 0.162510 + 0.165036 0.236210 0.330388 0.340454 0.346142 0.347114 + 0.349734 0.350332 0.384427 0.455286 0.462096 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00005325 + Step Taken. Stepsize is 0.050577 + + Maximum Tolerance Cnvgd? + Gradient 0.000657 0.000300 NO + Displacement 0.027801 0.001200 NO + Energy change -0.000071 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.043420 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2549820828 -0.1782750335 -0.3147540176 + 2 C 0.0212224261 0.3936537208 0.3593915690 + 3 N -1.0861185156 -0.5525208928 0.2649506336 + 4 H 2.1070716119 0.4903635472 -0.2077115282 + 5 H 1.0774648245 -0.3270471068 -1.3816903997 + 6 H 1.5092254787 -1.1421141156 0.1244460033 + 7 H -0.2076622228 1.3785798257 -0.0647637192 + 8 H 0.2381878665 0.5566538358 1.4174822186 + 9 H -1.9749586312 -0.1164622370 0.4651615293 + 10 H -1.1354180677 -0.9544340112 -0.6621545486 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2945741814 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517807 + N ( 3) 2.440670 1.459579 + H ( 4) 1.088390 2.163730 3.392268 + H ( 5) 1.091787 2.160191 2.728252 1.762520 + H ( 6) 1.089276 2.151264 2.665178 1.769953 1.766125 + H ( 7) 2.150726 1.096529 2.146986 2.483416 2.508986 3.055716 + H ( 8) 2.138839 1.092336 2.076628 2.477575 3.052979 2.484611 + H ( 9) 3.323343 2.063043 1.010083 4.181383 3.573863 3.647957 + H ( 10) 2.537149 2.049076 1.011676 3.578784 2.410020 2.765521 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.752540 + H ( 9) 2.374723 2.501603 + H ( 10) 2.580806 2.914630 1.636419 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000001 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2583 shell pairs + There are 17723 function pairs ( 22201 Cartesian) + Smallest overlap matrix eigenvalue = 7.89E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0996116875 3.50E-02 + 2 -134.9356787043 1.34E-02 + 3 -135.0995606656 4.00E-03 + 4 -135.1208142119 2.93E-03 + 5 -135.1516133844 2.70E-04 + 6 -135.1518717674 6.37E-05 + 7 -135.1518882539 1.26E-05 + 8 -135.1518889284 2.22E-06 + 9 -135.1518889480 7.62E-07 + 10 -135.1518889504 2.21E-07 + 11 -135.1518889507 3.00E-08 + 12 -135.1518889505 4.69E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.26 s wall 26.55 s + SCF energy in the final basis set = -135.1518889505 + Total energy in the final basis set = -135.1518889505 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.825 -0.689 -0.558 -0.532 + -0.495 -0.433 -0.418 -0.411 -0.300 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.146 0.160 0.175 0.223 + 0.246 0.293 0.310 0.350 0.371 0.384 0.445 0.457 + 0.469 0.494 0.499 0.506 0.525 0.535 0.556 0.581 + 0.593 0.614 0.650 0.680 0.719 0.817 0.832 0.856 + 0.890 0.949 0.979 1.006 1.013 1.073 1.085 1.098 + 1.119 1.159 1.174 1.184 1.208 1.215 1.250 1.281 + 1.323 1.342 1.371 1.373 1.410 1.429 1.467 1.531 + 1.548 1.567 1.605 1.655 1.689 1.743 1.822 1.862 + 2.224 2.294 2.326 2.348 2.407 2.432 2.486 2.548 + 2.567 2.629 2.671 2.741 2.805 2.809 2.833 2.846 + 2.890 2.907 2.955 2.990 2.993 3.021 3.056 3.083 + 3.090 3.109 3.140 3.160 3.215 3.255 3.277 3.311 + 3.348 3.365 3.375 3.387 3.415 3.451 3.470 3.493 + 3.495 3.507 3.551 3.602 3.658 3.679 3.726 3.750 + 3.774 3.789 3.805 3.823 3.847 3.860 3.895 3.929 + 3.949 3.969 4.008 4.027 4.045 4.084 4.111 4.124 + 4.138 4.171 4.188 4.251 4.271 4.290 4.325 4.377 + 4.420 4.454 4.508 4.639 4.688 4.770 4.804 4.814 + 4.824 4.842 4.898 4.922 5.004 5.039 5.080 5.148 + 5.215 5.269 5.293 5.320 5.345 5.349 5.392 5.470 + 5.480 5.534 5.680 5.739 5.774 5.791 5.835 5.899 + 5.989 6.096 6.142 6.721 12.142 12.934 13.465 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.825 -0.689 -0.558 -0.532 + -0.495 -0.433 -0.418 -0.411 -0.300 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.146 0.160 0.175 0.223 + 0.246 0.293 0.310 0.350 0.371 0.384 0.445 0.457 + 0.469 0.494 0.499 0.506 0.525 0.535 0.556 0.581 + 0.593 0.614 0.650 0.680 0.719 0.817 0.832 0.856 + 0.890 0.949 0.979 1.006 1.013 1.073 1.085 1.098 + 1.119 1.159 1.174 1.184 1.208 1.215 1.250 1.281 + 1.323 1.342 1.371 1.373 1.410 1.429 1.467 1.531 + 1.548 1.567 1.605 1.655 1.689 1.743 1.822 1.862 + 2.224 2.294 2.326 2.348 2.407 2.432 2.486 2.548 + 2.567 2.629 2.671 2.741 2.805 2.809 2.833 2.846 + 2.890 2.907 2.955 2.990 2.993 3.021 3.056 3.083 + 3.090 3.109 3.140 3.160 3.215 3.255 3.277 3.311 + 3.348 3.365 3.375 3.387 3.415 3.451 3.470 3.493 + 3.495 3.507 3.551 3.602 3.658 3.679 3.726 3.750 + 3.774 3.789 3.805 3.823 3.847 3.860 3.895 3.929 + 3.949 3.969 4.008 4.027 4.045 4.084 4.111 4.124 + 4.138 4.171 4.188 4.251 4.271 4.290 4.325 4.377 + 4.420 4.454 4.508 4.639 4.688 4.770 4.804 4.814 + 4.824 4.842 4.898 4.922 5.004 5.039 5.080 5.148 + 5.215 5.269 5.293 5.320 5.345 5.349 5.392 5.470 + 5.480 5.534 5.680 5.739 5.774 5.791 5.835 5.899 + 5.989 6.096 6.142 6.721 12.142 12.934 13.465 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337160 0.000000 + 2 C -0.093784 0.000000 + 3 N -0.424465 0.000000 + 4 H 0.104249 0.000000 + 5 H 0.098680 0.000000 + 6 H 0.122205 0.000000 + 7 H 0.082969 0.000000 + 8 H 0.104995 0.000000 + 9 H 0.172766 0.000000 + 10 H 0.169545 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2398 Y 0.8696 Z -0.8072 + Tot 1.2105 + Quadrupole Moments (Debye-Ang) + XX -19.0585 XY -0.7599 YY -22.1830 + XZ 0.9185 YZ 1.7768 ZZ -20.8911 + Octopole Moments (Debye-Ang^2) + XXX -12.8751 XXY 3.3077 XYY -0.9258 + YYY 7.2140 XXZ -0.8725 XYZ -2.1660 + YYZ -3.3743 XZZ -2.5621 YZZ 2.2547 + ZZZ -4.9761 + Hexadecapole Moments (Debye-Ang^3) + XXXX -153.6966 XXXY -5.1354 XXYY -38.4819 + XYYY -8.5416 YYYY -62.7100 XXXZ 13.2246 + XXYZ 0.7719 XYYZ 7.8759 YYYZ -2.2933 + XXZZ -37.2086 XYZZ -2.5447 YYZZ -19.7827 + XZZZ 15.8732 YZZZ -1.6871 ZZZZ -50.5735 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001263 0.0000909 -0.0017947 -0.0000315 -0.0000422 0.0000881 + 2 -0.0000034 -0.0015784 0.0031441 0.0000276 -0.0001224 0.0000013 + 3 -0.0001018 -0.0014474 -0.0011206 -0.0000787 0.0000053 0.0000804 + 7 8 9 10 + 1 -0.0003471 0.0002159 0.0001891 0.0015053 + 2 0.0006588 -0.0000886 -0.0001978 -0.0018412 + 3 0.0015406 -0.0000735 0.0002507 0.0009451 + Max gradient component = 3.144E-03 + RMS gradient = 9.780E-04 + Gradient time: CPU 6.08 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2549820828 -0.1782750335 -0.3147540176 + 2 C 0.0212224261 0.3936537208 0.3593915690 + 3 N -1.0861185156 -0.5525208928 0.2649506336 + 4 H 2.1070716119 0.4903635472 -0.2077115282 + 5 H 1.0774648245 -0.3270471068 -1.3816903997 + 6 H 1.5092254787 -1.1421141156 0.1244460033 + 7 H -0.2076622228 1.3785798257 -0.0647637192 + 8 H 0.2381878665 0.5566538358 1.4174822186 + 9 H -1.9749586312 -0.1164622370 0.4651615293 + 10 H -1.1354180677 -0.9544340112 -0.6621545486 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151888951 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 80.000 80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013383 0.045559 0.069511 0.080101 0.083156 0.083780 + 0.098206 0.134239 0.159744 0.159995 0.160378 0.162521 + 0.165292 0.234429 0.329937 0.339656 0.345480 0.346231 + 0.349681 0.349911 0.386510 0.454830 0.460328 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001483 + Step Taken. Stepsize is 0.022099 + + Maximum Tolerance Cnvgd? + Gradient 0.000577 0.000300 NO + Displacement 0.011825 0.001200 NO + Energy change -0.000034 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015479 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2553125857 -0.1782604607 -0.3151733594 + 2 C 0.0220955464 0.3934461567 0.3598490854 + 3 N -1.0859261802 -0.5545281011 0.2680777566 + 4 H 2.1078260379 0.4897743469 -0.2078084460 + 5 H 1.0772039124 -0.3261684122 -1.3820699058 + 6 H 1.5090006972 -1.1424791897 0.1234505176 + 7 H -0.2111759768 1.3772607813 -0.0638727858 + 8 H 0.2386411751 0.5569741529 1.4177908415 + 9 H -1.9744824645 -0.1133477491 0.4606656353 + 10 H -1.1344984801 -0.9542739921 -0.6605515989 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2740060558 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517672 + N ( 3) 2.441958 1.461092 + H ( 4) 1.088383 2.163743 3.393684 + H ( 5) 1.091727 2.159949 2.730250 1.762621 + H ( 6) 1.089250 2.150776 2.664629 1.769908 1.766183 + H ( 7) 2.152530 1.096288 2.146436 2.487191 2.509828 3.056663 + H ( 8) 2.139476 1.092188 2.076477 2.478092 3.053252 2.485412 + H ( 9) 3.322306 2.062360 1.010575 4.180413 3.571240 3.647942 + H ( 10) 2.536273 2.048238 1.012180 3.578117 2.409716 2.763724 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.752294 + H ( 9) 2.367764 2.502666 + H ( 10) 2.577713 2.913570 1.633970 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000001 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2583 shell pairs + There are 17723 function pairs ( 22201 Cartesian) + Smallest overlap matrix eigenvalue = 7.89E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0979077445 3.50E-02 + 2 -134.9354933202 1.34E-02 + 3 -135.0995497122 4.00E-03 + 4 -135.1208133343 2.93E-03 + 5 -135.1516193264 2.72E-04 + 6 -135.1518811175 6.39E-05 + 7 -135.1518976853 1.26E-05 + 8 -135.1518983638 2.24E-06 + 9 -135.1518983836 7.70E-07 + 10 -135.1518983861 2.21E-07 + 11 -135.1518983864 3.00E-08 + 12 -135.1518983862 4.70E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 26.61 s + SCF energy in the final basis set = -135.1518983862 + Total energy in the final basis set = -135.1518983862 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.825 -0.689 -0.557 -0.532 + -0.495 -0.433 -0.418 -0.411 -0.301 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.146 0.160 0.175 0.223 + 0.246 0.293 0.309 0.350 0.370 0.384 0.445 0.457 + 0.469 0.494 0.499 0.506 0.525 0.534 0.556 0.581 + 0.593 0.614 0.650 0.679 0.719 0.817 0.831 0.857 + 0.890 0.949 0.979 1.006 1.013 1.073 1.084 1.098 + 1.119 1.159 1.174 1.184 1.208 1.216 1.251 1.281 + 1.323 1.342 1.370 1.374 1.410 1.429 1.466 1.531 + 1.549 1.568 1.604 1.655 1.688 1.742 1.821 1.862 + 2.223 2.294 2.324 2.348 2.406 2.432 2.486 2.549 + 2.568 2.630 2.671 2.740 2.805 2.809 2.833 2.845 + 2.890 2.906 2.955 2.990 2.992 3.021 3.056 3.083 + 3.090 3.109 3.140 3.160 3.216 3.255 3.277 3.310 + 3.347 3.364 3.376 3.388 3.415 3.451 3.470 3.491 + 3.496 3.507 3.550 3.600 3.658 3.679 3.726 3.748 + 3.775 3.788 3.804 3.823 3.845 3.860 3.894 3.930 + 3.949 3.970 4.009 4.027 4.045 4.083 4.110 4.123 + 4.136 4.170 4.187 4.251 4.271 4.291 4.325 4.376 + 4.419 4.457 4.507 4.640 4.689 4.770 4.804 4.813 + 4.824 4.841 4.898 4.922 5.004 5.038 5.080 5.149 + 5.214 5.268 5.294 5.320 5.344 5.347 5.391 5.469 + 5.480 5.534 5.676 5.739 5.774 5.790 5.834 5.896 + 5.987 6.092 6.140 6.722 12.135 12.914 13.466 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.825 -0.689 -0.557 -0.532 + -0.495 -0.433 -0.418 -0.411 -0.301 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.146 0.160 0.175 0.223 + 0.246 0.293 0.309 0.350 0.370 0.384 0.445 0.457 + 0.469 0.494 0.499 0.506 0.525 0.534 0.556 0.581 + 0.593 0.614 0.650 0.679 0.719 0.817 0.831 0.857 + 0.890 0.949 0.979 1.006 1.013 1.073 1.084 1.098 + 1.119 1.159 1.174 1.184 1.208 1.216 1.251 1.281 + 1.323 1.342 1.370 1.374 1.410 1.429 1.466 1.531 + 1.549 1.568 1.604 1.655 1.688 1.742 1.821 1.862 + 2.223 2.294 2.324 2.348 2.406 2.432 2.486 2.549 + 2.568 2.630 2.671 2.740 2.805 2.809 2.833 2.845 + 2.890 2.906 2.955 2.990 2.992 3.021 3.056 3.083 + 3.090 3.109 3.140 3.160 3.216 3.255 3.277 3.310 + 3.347 3.364 3.376 3.388 3.415 3.451 3.470 3.491 + 3.496 3.507 3.550 3.600 3.658 3.679 3.726 3.748 + 3.775 3.788 3.804 3.823 3.845 3.860 3.894 3.930 + 3.949 3.970 4.009 4.027 4.045 4.083 4.110 4.123 + 4.136 4.170 4.187 4.251 4.271 4.291 4.325 4.376 + 4.419 4.457 4.507 4.640 4.689 4.770 4.804 4.813 + 4.824 4.841 4.898 4.922 5.004 5.038 5.080 5.149 + 5.214 5.268 5.294 5.320 5.344 5.347 5.391 5.469 + 5.480 5.534 5.676 5.739 5.774 5.790 5.834 5.896 + 5.987 6.092 6.140 6.722 12.135 12.914 13.466 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337052 0.000000 + 2 C -0.094659 0.000000 + 3 N -0.423492 0.000000 + 4 H 0.104363 0.000000 + 5 H 0.098704 0.000000 + 6 H 0.122324 0.000000 + 7 H 0.083444 0.000000 + 8 H 0.105197 0.000000 + 9 H 0.172151 0.000000 + 10 H 0.169019 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2323 Y 0.8821 Z -0.8191 + Tot 1.2260 + Quadrupole Moments (Debye-Ang) + XX -19.0679 XY -0.7871 YY -22.1892 + XZ 0.9427 YZ 1.7829 ZZ -20.9078 + Octopole Moments (Debye-Ang^2) + XXX -12.8394 XXY 3.3614 XYY -0.9141 + YYY 7.2699 XXZ -0.9364 XYZ -2.1761 + YYZ -3.3936 XZZ -2.5354 YZZ 2.2853 + ZZZ -5.0340 + Hexadecapole Moments (Debye-Ang^3) + XXXX -153.7732 XXXY -5.2357 XXYY -38.5145 + XYYY -8.6029 YYYY -62.7607 XXXZ 13.3750 + XXYZ 0.7984 XYYZ 7.8999 YYYZ -2.2554 + XXZZ -37.2756 XYZZ -2.5736 YYZZ -19.8185 + XZZZ 15.9484 YZZZ -1.6490 ZZZZ -50.6428 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002048 0.0007816 -0.0017886 -0.0000315 -0.0000625 0.0000776 + 2 -0.0001269 -0.0011351 0.0025996 0.0000221 -0.0001046 0.0000123 + 3 -0.0001232 -0.0017155 -0.0004570 -0.0000652 0.0000324 0.0000798 + 7 8 9 10 + 1 -0.0006029 0.0000501 -0.0000004 0.0013717 + 2 0.0005788 -0.0001353 -0.0000120 -0.0016989 + 3 0.0016682 -0.0001103 0.0000006 0.0006902 + Max gradient component = 2.600E-03 + RMS gradient = 8.921E-04 + Gradient time: CPU 6.06 s wall 6.66 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2553125857 -0.1782604607 -0.3151733594 + 2 C 0.0220955464 0.3934461567 0.3598490854 + 3 N -1.0859261802 -0.5545281011 0.2680777566 + 4 H 2.1078260379 0.4897743469 -0.2078084460 + 5 H 1.0772039124 -0.3261684122 -1.3820699058 + 6 H 1.5090006972 -1.1424791897 0.1234505176 + 7 H -0.2111759768 1.3772607813 -0.0638727858 + 8 H 0.2386411751 0.5569741529 1.4177908415 + 9 H -1.9744824645 -0.1133477491 0.4606656353 + 10 H -1.1344984801 -0.9542739921 -0.6605515989 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151898386 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 80.000 80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014212 0.038789 0.057962 0.079526 0.083056 0.083766 + 0.098491 0.134541 0.159644 0.160001 0.160373 0.161782 + 0.165366 0.234271 0.332547 0.339704 0.346079 0.346998 + 0.349557 0.349800 0.371304 0.455383 0.462516 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000363 + Step Taken. Stepsize is 0.009529 + + Maximum Tolerance Cnvgd? + Gradient 0.000287 0.000300 YES + Displacement 0.004046 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007515 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2555514263 -0.1781040560 -0.3154322223 + 2 C 0.0225109525 0.3934645492 0.3589016608 + 3 N -1.0856762952 -0.5556336849 0.2690294481 + 4 H 2.1086232946 0.4890211011 -0.2067632459 + 5 H 1.0787086006 -0.3254048616 -1.3826127282 + 6 H 1.5077219003 -1.1427629310 0.1230403143 + 7 H -0.2127391412 1.3772856334 -0.0636337698 + 8 H 0.2383826210 0.5577453552 1.4170138582 + 9 H -1.9738386944 -0.1130721686 0.4610545259 + 10 H -1.1352478115 -0.9541414040 -0.6602401006 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2668483656 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517170 + N ( 3) 2.442431 1.461829 + H ( 4) 1.088392 2.163556 3.394294 + H ( 5) 1.091717 2.159907 2.732305 1.762565 + H ( 6) 1.089227 2.149762 2.663034 1.769907 1.766102 + H ( 7) 2.153722 1.096259 2.146826 2.489623 2.511314 3.057037 + H ( 8) 2.139504 1.092332 2.076202 2.477736 3.053524 2.485421 + H ( 9) 3.322066 2.062141 1.010726 4.180310 3.572428 3.646338 + H ( 10) 2.537134 2.048194 1.012328 3.579254 2.412205 2.763041 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.751421 + H ( 9) 2.365996 2.501555 + H ( 10) 2.577307 2.913357 1.633381 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000001 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.90E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0974177939 3.50E-02 + 2 -134.9354113588 1.34E-02 + 3 -135.0995271122 4.00E-03 + 4 -135.1208049218 2.93E-03 + 5 -135.1516204164 2.72E-04 + 6 -135.1518833499 6.40E-05 + 7 -135.1518999654 1.26E-05 + 8 -135.1519006464 2.25E-06 + 9 -135.1519006664 7.74E-07 + 10 -135.1519006689 2.21E-07 + 11 -135.1519006692 3.00E-08 + 12 -135.1519006690 4.72E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 25.53 s + SCF energy in the final basis set = -135.1519006690 + Total energy in the final basis set = -135.1519006690 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.825 -0.689 -0.557 -0.532 + -0.495 -0.433 -0.418 -0.411 -0.301 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.146 0.159 0.175 0.223 + 0.246 0.293 0.309 0.350 0.370 0.384 0.445 0.456 + 0.469 0.494 0.499 0.506 0.525 0.534 0.556 0.581 + 0.593 0.614 0.650 0.679 0.718 0.817 0.831 0.857 + 0.891 0.949 0.979 1.006 1.013 1.073 1.084 1.098 + 1.119 1.159 1.174 1.184 1.208 1.216 1.251 1.282 + 1.323 1.342 1.370 1.374 1.410 1.429 1.465 1.531 + 1.549 1.568 1.604 1.656 1.687 1.742 1.821 1.861 + 2.223 2.295 2.323 2.348 2.406 2.432 2.486 2.548 + 2.568 2.630 2.671 2.740 2.804 2.809 2.833 2.845 + 2.890 2.905 2.955 2.990 2.992 3.021 3.056 3.083 + 3.090 3.109 3.140 3.161 3.216 3.255 3.277 3.310 + 3.347 3.364 3.376 3.388 3.415 3.451 3.470 3.491 + 3.496 3.507 3.550 3.600 3.657 3.678 3.726 3.747 + 3.775 3.788 3.804 3.823 3.845 3.860 3.893 3.930 + 3.949 3.970 4.009 4.027 4.046 4.083 4.109 4.123 + 4.135 4.169 4.187 4.251 4.272 4.291 4.325 4.376 + 4.419 4.457 4.507 4.640 4.689 4.770 4.804 4.813 + 4.824 4.841 4.898 4.923 5.004 5.038 5.080 5.149 + 5.213 5.268 5.294 5.320 5.344 5.346 5.391 5.469 + 5.480 5.534 5.675 5.738 5.774 5.790 5.834 5.896 + 5.987 6.090 6.139 6.723 12.132 12.906 13.469 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.825 -0.689 -0.557 -0.532 + -0.495 -0.433 -0.418 -0.411 -0.301 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.146 0.159 0.175 0.223 + 0.246 0.293 0.309 0.350 0.370 0.384 0.445 0.456 + 0.469 0.494 0.499 0.506 0.525 0.534 0.556 0.581 + 0.593 0.614 0.650 0.679 0.718 0.817 0.831 0.857 + 0.891 0.949 0.979 1.006 1.013 1.073 1.084 1.098 + 1.119 1.159 1.174 1.184 1.208 1.216 1.251 1.282 + 1.323 1.342 1.370 1.374 1.410 1.429 1.465 1.531 + 1.549 1.568 1.604 1.656 1.687 1.742 1.821 1.861 + 2.223 2.295 2.323 2.348 2.406 2.432 2.486 2.548 + 2.568 2.630 2.671 2.740 2.804 2.809 2.833 2.845 + 2.890 2.905 2.955 2.990 2.992 3.021 3.056 3.083 + 3.090 3.109 3.140 3.161 3.216 3.255 3.277 3.310 + 3.347 3.364 3.376 3.388 3.415 3.451 3.470 3.491 + 3.496 3.507 3.550 3.600 3.657 3.678 3.726 3.747 + 3.775 3.788 3.804 3.823 3.845 3.860 3.893 3.930 + 3.949 3.970 4.009 4.027 4.046 4.083 4.109 4.123 + 4.135 4.169 4.187 4.251 4.272 4.291 4.325 4.376 + 4.419 4.457 4.507 4.640 4.689 4.770 4.804 4.813 + 4.824 4.841 4.898 4.923 5.004 5.038 5.080 5.149 + 5.213 5.268 5.294 5.320 5.344 5.346 5.391 5.469 + 5.480 5.534 5.675 5.738 5.774 5.790 5.834 5.896 + 5.987 6.090 6.139 6.723 12.132 12.906 13.469 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337038 0.000000 + 2 C -0.094955 0.000000 + 3 N -0.423280 0.000000 + 4 H 0.104396 0.000000 + 5 H 0.098789 0.000000 + 6 H 0.122343 0.000000 + 7 H 0.083647 0.000000 + 8 H 0.105232 0.000000 + 9 H 0.171975 0.000000 + 10 H 0.168891 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2313 Y 0.8865 Z -0.8212 + Tot 1.2303 + Quadrupole Moments (Debye-Ang) + XX -19.0678 XY -0.7930 YY -22.1926 + XZ 0.9446 YZ 1.7863 ZZ -20.9115 + Octopole Moments (Debye-Ang^2) + XXX -12.8322 XXY 3.3728 XYY -0.9150 + YYY 7.2960 XXZ -0.9431 XYZ -2.1773 + YYZ -3.3923 XZZ -2.5353 YZZ 2.2951 + ZZZ -5.0393 + Hexadecapole Moments (Debye-Ang^3) + XXXX -153.8073 XXXY -5.2605 XXYY -38.5312 + XYYY -8.6372 YYYY -62.8037 XXXZ 13.4119 + XXYZ 0.8102 XYYZ 7.9104 YYYZ -2.2299 + XXZZ -37.2780 XYZZ -2.5854 YYZZ -19.8306 + XZZZ 15.9692 YZZZ -1.6284 ZZZZ -50.6441 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000839 0.0012827 -0.0019327 -0.0000139 -0.0000385 0.0000395 + 2 -0.0000869 -0.0010983 0.0023046 0.0000098 -0.0001055 0.0000269 + 3 -0.0000260 -0.0022253 -0.0002171 -0.0000649 0.0000370 0.0000873 + 7 8 9 10 + 1 -0.0006896 -0.0000433 -0.0000466 0.0013583 + 2 0.0006329 -0.0000776 0.0000595 -0.0016653 + 3 0.0018655 -0.0000391 -0.0000450 0.0006275 + Max gradient component = 2.305E-03 + RMS gradient = 9.368E-04 + Gradient time: CPU 6.12 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2555514263 -0.1781040560 -0.3154322223 + 2 C 0.0225109525 0.3934645492 0.3589016608 + 3 N -1.0856762952 -0.5556336849 0.2690294481 + 4 H 2.1086232946 0.4890211011 -0.2067632459 + 5 H 1.0787086006 -0.3254048616 -1.3826127282 + 6 H 1.5077219003 -1.1427629310 0.1230403143 + 7 H -0.2127391412 1.3772856334 -0.0636337698 + 8 H 0.2383826210 0.5577453552 1.4170138582 + 9 H -1.9738386944 -0.1130721686 0.4610545259 + 10 H -1.1352478115 -0.9541414040 -0.6602401006 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151900669 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 80.000 80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013942 0.023641 0.068427 0.079709 0.082999 0.083749 + 0.103627 0.134590 0.159065 0.160002 0.160135 0.161438 + 0.165158 0.235888 0.330610 0.340308 0.346159 0.347285 + 0.349702 0.350163 0.371952 0.455219 0.461729 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000104 + Step Taken. Stepsize is 0.006420 + + Maximum Tolerance Cnvgd? + Gradient 0.000110 0.000300 YES + Displacement 0.004037 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006152 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2555166784 -0.1779816057 -0.3155572084 + 2 C 0.0225433761 0.3936103887 0.3582808633 + 3 N -1.0854229055 -0.5560684914 0.2694198508 + 4 H 2.1090833526 0.4882879416 -0.2055125522 + 5 H 1.0798010000 -0.3243950878 -1.3830563394 + 6 H 1.5063950273 -1.1432192637 0.1223980609 + 7 H -0.2132559419 1.3774572418 -0.0639493290 + 8 H 0.2383301798 0.5586099252 1.4164122272 + 9 H -1.9734715255 -0.1134373019 0.4618065151 + 10 H -1.1355223881 -0.9544662138 -0.6598843478 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2673997368 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516904 + N ( 3) 2.442365 1.461977 + H ( 4) 1.088394 2.163441 3.394276 + H ( 5) 1.091727 2.159996 2.733596 1.762522 + H ( 6) 1.089233 2.149256 2.661556 1.769908 1.766026 + H ( 7) 2.154063 1.096282 2.147168 2.490767 2.511641 3.057079 + H ( 8) 2.139382 1.092443 2.076156 2.476954 3.053653 2.485696 + H ( 9) 3.321871 2.062011 1.010725 4.180268 3.573583 3.644876 + H ( 10) 2.537431 2.048191 1.012342 3.579869 2.414047 2.761761 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.750974 + H ( 9) 2.365913 2.500997 + H ( 10) 2.577514 2.913396 1.633303 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000001 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.91E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0974744967 3.50E-02 + 2 -134.9353912911 1.34E-02 + 3 -135.0995135120 4.00E-03 + 4 -135.1208002572 2.93E-03 + 5 -135.1516211000 2.72E-04 + 6 -135.1518841344 6.40E-05 + 7 -135.1519007663 1.26E-05 + 8 -135.1519014483 2.25E-06 + 9 -135.1519014683 7.75E-07 + 10 -135.1519014708 2.21E-07 + 11 -135.1519014711 3.00E-08 + 12 -135.1519014709 4.72E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.18 s wall 25.85 s + SCF energy in the final basis set = -135.1519014709 + Total energy in the final basis set = -135.1519014709 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.825 -0.689 -0.557 -0.532 + -0.495 -0.433 -0.418 -0.411 -0.301 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.146 0.159 0.175 0.223 + 0.246 0.293 0.309 0.350 0.370 0.384 0.445 0.456 + 0.469 0.494 0.499 0.506 0.526 0.534 0.556 0.581 + 0.593 0.614 0.650 0.679 0.718 0.817 0.831 0.857 + 0.891 0.949 0.978 1.006 1.013 1.073 1.084 1.098 + 1.119 1.158 1.174 1.184 1.208 1.216 1.251 1.282 + 1.323 1.342 1.371 1.374 1.410 1.429 1.465 1.531 + 1.549 1.568 1.604 1.656 1.687 1.742 1.821 1.861 + 2.223 2.295 2.323 2.348 2.406 2.432 2.486 2.548 + 2.569 2.630 2.671 2.740 2.804 2.809 2.833 2.845 + 2.890 2.905 2.955 2.990 2.992 3.021 3.057 3.083 + 3.090 3.109 3.140 3.161 3.216 3.255 3.277 3.311 + 3.347 3.364 3.376 3.388 3.415 3.451 3.470 3.490 + 3.496 3.507 3.550 3.600 3.657 3.678 3.727 3.747 + 3.775 3.788 3.804 3.823 3.845 3.859 3.893 3.931 + 3.949 3.970 4.009 4.028 4.046 4.083 4.109 4.123 + 4.135 4.169 4.187 4.251 4.272 4.292 4.325 4.376 + 4.419 4.458 4.507 4.640 4.689 4.770 4.803 4.813 + 4.824 4.841 4.898 4.923 5.004 5.038 5.080 5.148 + 5.213 5.268 5.294 5.320 5.343 5.346 5.391 5.469 + 5.480 5.534 5.675 5.739 5.774 5.790 5.835 5.896 + 5.987 6.090 6.138 6.723 12.131 12.904 13.470 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.825 -0.689 -0.557 -0.532 + -0.495 -0.433 -0.418 -0.411 -0.301 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.146 0.159 0.175 0.223 + 0.246 0.293 0.309 0.350 0.370 0.384 0.445 0.456 + 0.469 0.494 0.499 0.506 0.526 0.534 0.556 0.581 + 0.593 0.614 0.650 0.679 0.718 0.817 0.831 0.857 + 0.891 0.949 0.978 1.006 1.013 1.073 1.084 1.098 + 1.119 1.158 1.174 1.184 1.208 1.216 1.251 1.282 + 1.323 1.342 1.371 1.374 1.410 1.429 1.465 1.531 + 1.549 1.568 1.604 1.656 1.687 1.742 1.821 1.861 + 2.223 2.295 2.323 2.348 2.406 2.432 2.486 2.548 + 2.569 2.630 2.671 2.740 2.804 2.809 2.833 2.845 + 2.890 2.905 2.955 2.990 2.992 3.021 3.057 3.083 + 3.090 3.109 3.140 3.161 3.216 3.255 3.277 3.311 + 3.347 3.364 3.376 3.388 3.415 3.451 3.470 3.490 + 3.496 3.507 3.550 3.600 3.657 3.678 3.727 3.747 + 3.775 3.788 3.804 3.823 3.845 3.859 3.893 3.931 + 3.949 3.970 4.009 4.028 4.046 4.083 4.109 4.123 + 4.135 4.169 4.187 4.251 4.272 4.292 4.325 4.376 + 4.419 4.458 4.507 4.640 4.689 4.770 4.803 4.813 + 4.824 4.841 4.898 4.923 5.004 5.038 5.080 5.148 + 5.213 5.268 5.294 5.320 5.343 5.346 5.391 5.469 + 5.480 5.534 5.675 5.739 5.774 5.790 5.835 5.896 + 5.987 6.090 6.138 6.723 12.131 12.904 13.470 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337112 0.000000 + 2 C -0.094979 0.000000 + 3 N -0.423231 0.000000 + 4 H 0.104406 0.000000 + 5 H 0.098868 0.000000 + 6 H 0.122327 0.000000 + 7 H 0.083692 0.000000 + 8 H 0.105199 0.000000 + 9 H 0.171938 0.000000 + 10 H 0.168892 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2319 Y 0.8869 Z -0.8214 + Tot 1.2309 + Quadrupole Moments (Debye-Ang) + XX -19.0667 XY -0.7919 YY -22.1926 + XZ 0.9430 YZ 1.7882 ZZ -20.9131 + Octopole Moments (Debye-Ang^2) + XXX -12.8324 XXY 3.3711 XYY -0.9186 + YYY 7.2994 XXZ -0.9394 XYZ -2.1757 + YYZ -3.3907 XZZ -2.5364 YZZ 2.2989 + ZZZ -5.0389 + Hexadecapole Moments (Debye-Ang^3) + XXXX -153.7888 XXXY -5.2611 XXYY -38.5337 + XYYY -8.6487 YYYY -62.8278 XXXZ 13.4208 + XXYZ 0.8160 XYYZ 7.9156 YYYZ -2.2162 + XXZZ -37.2686 XYZZ -2.5891 YYZZ -19.8362 + XZZZ 15.9759 YZZZ -1.6192 ZZZZ -50.6402 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000216 0.0014124 -0.0019837 -0.0000059 -0.0000151 0.0000226 + 2 -0.0000348 -0.0011489 0.0022112 -0.0000013 -0.0001120 0.0000233 + 3 0.0000349 -0.0024600 -0.0001691 -0.0000597 0.0000298 0.0000851 + 7 8 9 10 + 1 -0.0006899 -0.0000572 -0.0000252 0.0013637 + 2 0.0006785 -0.0000290 0.0000709 -0.0016577 + 3 0.0019497 0.0000068 -0.0000464 0.0006289 + Max gradient component = 2.460E-03 + RMS gradient = 9.661E-04 + Gradient time: CPU 6.11 s wall 6.70 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2555166784 -0.1779816057 -0.3155572084 + 2 C 0.0225433761 0.3936103887 0.3582808633 + 3 N -1.0854229055 -0.5560684914 0.2694198508 + 4 H 2.1090833526 0.4882879416 -0.2055125522 + 5 H 1.0798010000 -0.3243950878 -1.3830563394 + 6 H 1.5063950273 -1.1432192637 0.1223980609 + 7 H -0.2132559419 1.3774572418 -0.0639493290 + 8 H 0.2383301798 0.5586099252 1.4164122272 + 9 H -1.9734715255 -0.1134373019 0.4618065151 + 10 H -1.1355223881 -0.9544662138 -0.6598843478 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151901471 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 80.000 80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.007842 0.015856 0.076776 0.080797 0.083530 0.083970 + 0.099543 0.134480 0.159688 0.160037 0.161122 0.163892 + 0.165285 0.234833 0.332360 0.339724 0.345977 0.346314 + 0.349692 0.349939 0.400951 0.455286 0.463297 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000157 + Step Taken. Stepsize is 0.013116 + + Maximum Tolerance Cnvgd? + Gradient 0.000100 0.000300 YES + Displacement 0.008965 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516904 + N ( 3) 2.442365 1.461977 + H ( 4) 1.088394 2.163441 3.394276 + H ( 5) 1.091727 2.159996 2.733596 1.762522 + H ( 6) 1.089233 2.149256 2.661556 1.769908 1.766026 + H ( 7) 2.154063 1.096282 2.147168 2.490767 2.511641 3.057079 + H ( 8) 2.139382 1.092443 2.076156 2.476954 3.053653 2.485696 + H ( 9) 3.321871 2.062011 1.010725 4.180268 3.573583 3.644876 + H ( 10) 2.537431 2.048191 1.012342 3.579869 2.414047 2.761761 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.750974 + H ( 9) 2.365913 2.500997 + H ( 10) 2.577514 2.913396 1.633303 + + Final energy is -135.151901470912 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2555166784 -0.1779816057 -0.3155572084 + 2 C 0.0225433761 0.3936103887 0.3582808633 + 3 N -1.0854229055 -0.5560684914 0.2694198508 + 4 H 2.1090833526 0.4882879416 -0.2055125522 + 5 H 1.0798010000 -0.3243950878 -1.3830563394 + 6 H 1.5063950273 -1.1432192637 0.1223980609 + 7 H -0.2132559419 1.3774572418 -0.0639493290 + 8 H 0.2383301798 0.5586099252 1.4164122272 + 9 H -1.9734715255 -0.1134373019 0.4618065151 + 10 H -1.1355223881 -0.9544662138 -0.6598843478 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.092443 +H 1 1.096282 2 106.259610 +N 1 1.461977 2 107.859313 3 121.867347 0 +H 4 1.010725 1 111.704843 2 -77.568122 0 +H 4 1.012342 1 110.422449 2 162.637587 0 +C 1 1.516904 2 109.064125 3 -118.529502 0 +H 7 1.088394 1 111.214893 2 58.261632 0 +H 7 1.089233 1 110.030653 2 -62.284953 0 +H 7 1.091727 1 110.736523 2 178.215687 0 +$end + +PES scan, value: 80.0000 energy: -135.1519014709 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516904 + N ( 3) 2.442365 1.461977 + H ( 4) 1.088394 2.163441 3.394276 + H ( 5) 1.091727 2.159996 2.733596 1.762522 + H ( 6) 1.089233 2.149256 2.661556 1.769908 1.766026 + H ( 7) 2.154063 1.096282 2.147168 2.490767 2.511641 3.057079 + H ( 8) 2.139382 1.092443 2.076156 2.476954 3.053653 2.485696 + H ( 9) 3.321871 2.062011 1.010725 4.180268 3.573583 3.644876 + H ( 10) 2.537431 2.048191 1.012342 3.579869 2.414047 2.761761 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.750974 + H ( 9) 2.365913 2.500997 + H ( 10) 2.577514 2.913396 1.633303 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000001 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0974744968 3.50E-02 + 2 -134.9353912912 1.34E-02 + 3 -135.0995135121 4.00E-03 + 4 -135.1208002573 2.93E-03 + 5 -135.1516211001 2.72E-04 + 6 -135.1518841345 6.40E-05 + 7 -135.1519007664 1.26E-05 + 8 -135.1519014484 2.25E-06 + 9 -135.1519014684 7.75E-07 + 10 -135.1519014709 2.21E-07 + 11 -135.1519014712 3.00E-08 + 12 -135.1519014710 4.72E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 24.49 s + SCF energy in the final basis set = -135.1519014710 + Total energy in the final basis set = -135.1519014710 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.825 -0.689 -0.557 -0.532 + -0.495 -0.433 -0.418 -0.411 -0.301 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.146 0.159 0.175 0.223 + 0.246 0.293 0.309 0.350 0.370 0.384 0.445 0.456 + 0.469 0.494 0.499 0.506 0.526 0.534 0.556 0.581 + 0.593 0.614 0.650 0.679 0.718 0.817 0.831 0.857 + 0.891 0.949 0.978 1.006 1.013 1.073 1.084 1.098 + 1.119 1.158 1.174 1.184 1.208 1.216 1.251 1.282 + 1.323 1.342 1.371 1.374 1.410 1.429 1.465 1.531 + 1.549 1.568 1.604 1.656 1.687 1.742 1.821 1.861 + 2.223 2.295 2.323 2.348 2.406 2.432 2.486 2.548 + 2.569 2.630 2.671 2.740 2.804 2.809 2.833 2.845 + 2.890 2.905 2.955 2.990 2.992 3.021 3.057 3.083 + 3.090 3.109 3.140 3.161 3.216 3.255 3.277 3.311 + 3.347 3.364 3.376 3.388 3.415 3.451 3.470 3.490 + 3.496 3.507 3.550 3.600 3.657 3.678 3.727 3.747 + 3.775 3.788 3.804 3.823 3.845 3.859 3.893 3.931 + 3.949 3.970 4.009 4.028 4.046 4.083 4.109 4.123 + 4.135 4.169 4.187 4.251 4.272 4.292 4.325 4.376 + 4.419 4.458 4.507 4.640 4.689 4.770 4.803 4.813 + 4.824 4.841 4.898 4.923 5.004 5.038 5.080 5.148 + 5.213 5.268 5.294 5.320 5.343 5.346 5.391 5.469 + 5.480 5.534 5.675 5.739 5.774 5.790 5.835 5.896 + 5.987 6.090 6.138 6.723 12.131 12.904 13.470 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.825 -0.689 -0.557 -0.532 + -0.495 -0.433 -0.418 -0.411 -0.301 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.146 0.159 0.175 0.223 + 0.246 0.293 0.309 0.350 0.370 0.384 0.445 0.456 + 0.469 0.494 0.499 0.506 0.526 0.534 0.556 0.581 + 0.593 0.614 0.650 0.679 0.718 0.817 0.831 0.857 + 0.891 0.949 0.978 1.006 1.013 1.073 1.084 1.098 + 1.119 1.158 1.174 1.184 1.208 1.216 1.251 1.282 + 1.323 1.342 1.371 1.374 1.410 1.429 1.465 1.531 + 1.549 1.568 1.604 1.656 1.687 1.742 1.821 1.861 + 2.223 2.295 2.323 2.348 2.406 2.432 2.486 2.548 + 2.569 2.630 2.671 2.740 2.804 2.809 2.833 2.845 + 2.890 2.905 2.955 2.990 2.992 3.021 3.057 3.083 + 3.090 3.109 3.140 3.161 3.216 3.255 3.277 3.311 + 3.347 3.364 3.376 3.388 3.415 3.451 3.470 3.490 + 3.496 3.507 3.550 3.600 3.657 3.678 3.727 3.747 + 3.775 3.788 3.804 3.823 3.845 3.859 3.893 3.931 + 3.949 3.970 4.009 4.028 4.046 4.083 4.109 4.123 + 4.135 4.169 4.187 4.251 4.272 4.292 4.325 4.376 + 4.419 4.458 4.507 4.640 4.689 4.770 4.803 4.813 + 4.824 4.841 4.898 4.923 5.004 5.038 5.080 5.148 + 5.213 5.268 5.294 5.320 5.343 5.346 5.391 5.469 + 5.480 5.534 5.675 5.739 5.774 5.790 5.835 5.896 + 5.987 6.090 6.138 6.723 12.131 12.904 13.470 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337112 0.000000 + 2 C -0.094979 0.000000 + 3 N -0.423231 0.000000 + 4 H 0.104406 0.000000 + 5 H 0.098868 0.000000 + 6 H 0.122327 0.000000 + 7 H 0.083692 0.000000 + 8 H 0.105199 0.000000 + 9 H 0.171938 0.000000 + 10 H 0.168892 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2319 Y 0.8869 Z -0.8214 + Tot 1.2309 + Quadrupole Moments (Debye-Ang) + XX -19.0667 XY -0.7919 YY -22.1926 + XZ 0.9430 YZ 1.7882 ZZ -20.9131 + Octopole Moments (Debye-Ang^2) + XXX -12.8324 XXY 3.3711 XYY -0.9186 + YYY 7.2994 XXZ -0.9394 XYZ -2.1757 + YYZ -3.3907 XZZ -2.5364 YZZ 2.2989 + ZZZ -5.0389 + Hexadecapole Moments (Debye-Ang^3) + XXXX -153.7888 XXXY -5.2611 XXYY -38.5337 + XYYY -8.6487 YYYY -62.8278 XXXZ 13.4208 + XXYZ 0.8160 XYYZ 7.9156 YYYZ -2.2162 + XXZZ -37.2686 XYZZ -2.5891 YYZZ -19.8362 + XZZZ 15.9759 YZZZ -1.6192 ZZZZ -50.6402 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000216 0.0014124 -0.0019837 -0.0000059 -0.0000151 0.0000226 + 2 -0.0000348 -0.0011489 0.0022112 -0.0000013 -0.0001120 0.0000233 + 3 0.0000349 -0.0024600 -0.0001691 -0.0000597 0.0000298 0.0000851 + 7 8 9 10 + 1 -0.0006899 -0.0000572 -0.0000252 0.0013637 + 2 0.0006785 -0.0000290 0.0000709 -0.0016577 + 3 0.0019497 0.0000068 -0.0000464 0.0006289 + Max gradient component = 2.460E-03 + RMS gradient = 9.661E-04 + Gradient time: CPU 6.12 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2555166784 -0.1779816057 -0.3155572084 + 2 C 0.0225433761 0.3936103887 0.3582808633 + 3 N -1.0854229055 -0.5560684914 0.2694198508 + 4 H 2.1090833526 0.4882879416 -0.2055125522 + 5 H 1.0798010000 -0.3243950878 -1.3830563394 + 6 H 1.5063950273 -1.1432192637 0.1223980609 + 7 H -0.2132559419 1.3774572418 -0.0639493290 + 8 H 0.2383301798 0.5586099252 1.4164122272 + 9 H -1.9734715255 -0.1134373019 0.4618065151 + 10 H -1.1355223881 -0.9544662138 -0.6598843478 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151901471 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 80.000 90.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.055914 0.072159 0.081105 0.082994 + 0.083784 0.100648 0.133223 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218497 0.306667 0.340966 0.345319 + 0.346138 0.349014 0.349989 0.367180 0.455826 0.458513 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01639096 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01368528 + Step Taken. Stepsize is 0.171946 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171929 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.202818 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2695097124 -0.1796590120 -0.3247376847 + 2 C 0.0309818750 0.3944831585 0.3367253926 + 3 N -1.0990509160 -0.5299268391 0.2624171116 + 4 H 2.1258300932 0.4798847018 -0.1970065789 + 5 H 1.1078361315 -0.3157598835 -1.3958193525 + 6 H 1.5078159911 -1.1502847122 0.1083272351 + 7 H -0.2418277645 1.3935852141 -0.0227670096 + 8 H 0.2250758097 0.5549225683 1.3997456107 + 9 H -1.9863978544 -0.0889651949 0.4616071857 + 10 H -1.1357762249 -1.0098824681 -0.6281341695 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0829350289 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516946 + N ( 3) 2.465262 1.461858 + H ( 4) 1.088392 2.163458 3.410373 + H ( 5) 1.091732 2.160040 2.768748 1.762531 + H ( 6) 1.089243 2.149305 2.684091 1.769922 1.766033 + H ( 7) 2.202368 1.096296 2.125102 2.543818 2.574631 3.090261 + H ( 8) 2.145762 1.092440 2.055171 2.483569 3.058192 2.494176 + H ( 9) 3.350746 2.078254 1.010697 4.203306 3.616041 3.668888 + H ( 10) 2.562561 2.065072 1.012318 3.611558 2.470818 2.747848 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.716070 + H ( 9) 2.340107 2.487029 + H ( 10) 2.634819 2.900488 1.661079 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 7.97E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0915158066 3.49E-02 + 2 -134.9343321798 1.34E-02 + 3 -135.0980723069 3.99E-03 + 4 -135.1191684376 2.92E-03 + 5 -135.1497947246 2.68E-04 + 6 -135.1500483626 6.30E-05 + 7 -135.1500644927 1.23E-05 + 8 -135.1500651371 2.35E-06 + 9 -135.1500651583 8.18E-07 + 10 -135.1500651612 2.11E-07 + 11 -135.1500651615 2.95E-08 + 12 -135.1500651614 4.89E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 25.22 s + SCF energy in the final basis set = -135.1500651614 + Total energy in the final basis set = -135.1500651614 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.554 -10.525 -0.979 -0.824 -0.690 -0.559 -0.526 + -0.496 -0.434 -0.422 -0.411 -0.293 + -- Virtual -- + 0.069 0.101 0.109 0.135 0.147 0.158 0.173 0.225 + 0.248 0.292 0.307 0.348 0.369 0.389 0.444 0.460 + 0.472 0.494 0.501 0.507 0.526 0.532 0.557 0.581 + 0.593 0.613 0.657 0.679 0.714 0.817 0.824 0.852 + 0.897 0.951 0.982 1.008 1.020 1.071 1.082 1.096 + 1.115 1.146 1.168 1.181 1.197 1.213 1.263 1.299 + 1.322 1.350 1.366 1.378 1.419 1.429 1.454 1.528 + 1.551 1.573 1.607 1.650 1.698 1.743 1.832 1.848 + 2.215 2.286 2.319 2.344 2.406 2.425 2.500 2.542 + 2.563 2.629 2.684 2.734 2.802 2.804 2.830 2.845 + 2.885 2.910 2.957 2.992 3.002 3.026 3.058 3.080 + 3.082 3.110 3.139 3.166 3.223 3.257 3.271 3.311 + 3.339 3.360 3.370 3.387 3.416 3.445 3.478 3.492 + 3.497 3.513 3.563 3.590 3.649 3.666 3.731 3.744 + 3.758 3.782 3.806 3.820 3.847 3.858 3.895 3.946 + 3.964 3.982 4.011 4.032 4.051 4.084 4.106 4.118 + 4.141 4.169 4.201 4.247 4.266 4.280 4.326 4.374 + 4.414 4.438 4.502 4.635 4.677 4.764 4.797 4.815 + 4.833 4.843 4.882 4.939 5.014 5.049 5.089 5.131 + 5.218 5.258 5.277 5.304 5.323 5.346 5.392 5.453 + 5.476 5.513 5.698 5.729 5.769 5.790 5.849 5.922 + 5.981 6.112 6.147 6.698 12.068 12.903 13.470 + + Beta MOs + -- Occupied -- +-14.714 -10.554 -10.525 -0.979 -0.824 -0.690 -0.559 -0.526 + -0.496 -0.434 -0.422 -0.411 -0.293 + -- Virtual -- + 0.069 0.101 0.109 0.135 0.147 0.158 0.173 0.225 + 0.248 0.292 0.307 0.348 0.369 0.389 0.444 0.460 + 0.472 0.494 0.501 0.507 0.526 0.532 0.557 0.581 + 0.593 0.613 0.657 0.679 0.714 0.817 0.824 0.852 + 0.897 0.951 0.982 1.008 1.020 1.071 1.082 1.096 + 1.115 1.146 1.168 1.181 1.197 1.213 1.263 1.299 + 1.322 1.350 1.366 1.378 1.419 1.429 1.454 1.528 + 1.551 1.573 1.607 1.650 1.698 1.743 1.832 1.848 + 2.215 2.286 2.319 2.344 2.406 2.425 2.500 2.542 + 2.563 2.629 2.684 2.734 2.802 2.804 2.830 2.845 + 2.885 2.910 2.957 2.992 3.002 3.026 3.058 3.080 + 3.082 3.110 3.139 3.166 3.223 3.257 3.271 3.311 + 3.339 3.360 3.370 3.387 3.416 3.445 3.478 3.492 + 3.497 3.513 3.563 3.590 3.649 3.666 3.731 3.744 + 3.758 3.782 3.806 3.820 3.847 3.858 3.895 3.946 + 3.964 3.982 4.011 4.032 4.051 4.084 4.106 4.118 + 4.141 4.169 4.201 4.247 4.266 4.280 4.326 4.374 + 4.414 4.438 4.502 4.635 4.677 4.764 4.797 4.815 + 4.833 4.843 4.882 4.939 5.014 5.049 5.089 5.131 + 5.218 5.258 5.277 5.304 5.323 5.346 5.392 5.453 + 5.476 5.513 5.698 5.729 5.769 5.790 5.849 5.922 + 5.981 6.112 6.147 6.698 12.068 12.903 13.470 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.339305 0.000000 + 2 C -0.090942 0.000000 + 3 N -0.437607 0.000000 + 4 H 0.106326 0.000000 + 5 H 0.100592 0.000000 + 6 H 0.123133 0.000000 + 7 H 0.084382 0.000000 + 8 H 0.103227 0.000000 + 9 H 0.177410 0.000000 + 10 H 0.172783 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1967 Y 0.7666 Z -0.7923 + Tot 1.1198 + Quadrupole Moments (Debye-Ang) + XX -18.9656 XY -0.7857 YY -21.8530 + XZ 0.8042 YZ 1.8662 ZZ -21.1008 + Octopole Moments (Debye-Ang^2) + XXX -12.8220 XXY 3.2518 XYY -1.3049 + YYY 6.4409 XXZ -0.6498 XYZ -2.2591 + YYZ -3.1542 XZZ -2.4829 YZZ 2.1736 + ZZZ -4.6777 + Hexadecapole Moments (Debye-Ang^3) + XXXX -155.5505 XXXY -4.8327 XXYY -38.5420 + XYYY -7.8546 YYYY -61.4669 XXXZ 13.5074 + XXYZ 0.8458 XYYZ 8.0633 YYYZ -2.2134 + XXZZ -37.8285 XYZZ -2.5170 YYZZ -19.6560 + XZZZ 16.1496 YZZZ -1.9317 ZZZZ -50.4513 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0034472 0.0097465 -0.0051655 0.0003829 -0.0002185 0.0005603 + 2 -0.0023234 -0.0043661 0.0085468 -0.0000545 0.0000084 -0.0002359 + 3 0.0018992 -0.0121848 -0.0000161 -0.0002047 0.0000963 -0.0003217 + 7 8 9 10 + 1 -0.0059743 -0.0040122 -0.0018220 0.0030555 + 2 0.0009879 0.0015557 0.0003604 -0.0044793 + 3 0.0087550 -0.0011618 0.0030572 0.0000814 + Max gradient component = 1.218E-02 + RMS gradient = 4.318E-03 + Gradient time: CPU 6.08 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2695097124 -0.1796590120 -0.3247376847 + 2 C 0.0309818750 0.3944831585 0.3367253926 + 3 N -1.0990509160 -0.5299268391 0.2624171116 + 4 H 2.1258300932 0.4798847018 -0.1970065789 + 5 H 1.1078361315 -0.3157598835 -1.3958193525 + 6 H 1.5078159911 -1.1502847122 0.1083272351 + 7 H -0.2418277645 1.3935852141 -0.0227670096 + 8 H 0.2250758097 0.5549225683 1.3997456107 + 9 H -1.9863978544 -0.0889651949 0.4616071857 + 10 H -1.1357762249 -1.0098824681 -0.6281341695 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150065161 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 89.851 90.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.964133 0.044993 0.060655 0.073423 0.082038 0.083059 + 0.083788 0.119002 0.138587 0.160000 0.161467 0.229060 + 0.314080 0.341078 0.346136 0.346968 0.349050 0.350060 + 0.367176 0.456629 0.462420 1.042090 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003069 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00080063 + Step Taken. Stepsize is 0.078248 + + Maximum Tolerance Cnvgd? + Gradient 0.005797 0.000300 NO + Displacement 0.034404 0.001200 NO + Energy change 0.001836 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.106748 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2564004493 -0.1768917367 -0.3243087215 + 2 C 0.0287685478 0.3991334639 0.3460213636 + 3 N -1.0944696133 -0.5324680244 0.2623593154 + 4 H 2.1159976855 0.4782245113 -0.1981240629 + 5 H 1.0893258768 -0.3096089381 -1.3950609723 + 6 H 1.4894493033 -1.1494737022 0.1067820753 + 7 H -0.2206563958 1.4009382378 -0.0243511039 + 8 H 0.2383481630 0.5567878805 1.4082068485 + 9 H -1.9855946297 -0.0937360674 0.4391999219 + 10 H -1.1135725338 -1.0245080919 -0.6203669235 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2457077812 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.512689 + N ( 3) 2.448919 1.461692 + H ( 4) 1.088121 2.158443 3.397152 + H ( 5) 1.091805 2.158348 2.750576 1.762780 + H ( 6) 1.089067 2.142197 2.661116 1.770574 1.766636 + H ( 7) 2.182022 1.096814 2.140984 2.518243 2.553600 3.073477 + H ( 8) 2.139235 1.094083 2.067812 2.472254 3.055015 2.484007 + H ( 9) 3.331725 2.075876 1.008892 4.190033 3.586956 3.647056 + H ( 10) 2.534339 2.065334 1.010779 3.587007 2.442129 2.705566 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.724963 + H ( 9) 2.358800 2.511589 + H ( 10) 2.652419 2.905735 1.658144 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.74E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0994679212 3.50E-02 + 2 -134.9352963303 1.34E-02 + 3 -135.0985199767 3.99E-03 + 4 -135.1196636887 2.92E-03 + 5 -135.1503407852 2.66E-04 + 6 -135.1505908009 6.31E-05 + 7 -135.1506069788 1.23E-05 + 8 -135.1506076167 2.31E-06 + 9 -135.1506076375 7.90E-07 + 10 -135.1506076401 2.15E-07 + 11 -135.1506076404 2.98E-08 + 12 -135.1506076403 4.87E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.95 s + SCF energy in the final basis set = -135.1506076403 + Total energy in the final basis set = -135.1506076403 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.554 -10.524 -0.980 -0.825 -0.690 -0.560 -0.527 + -0.497 -0.433 -0.420 -0.412 -0.294 + -- Virtual -- + 0.070 0.102 0.109 0.134 0.147 0.158 0.174 0.225 + 0.247 0.292 0.309 0.350 0.370 0.388 0.446 0.458 + 0.471 0.494 0.500 0.507 0.526 0.533 0.559 0.580 + 0.594 0.612 0.657 0.679 0.713 0.822 0.826 0.855 + 0.897 0.951 0.983 1.007 1.019 1.075 1.081 1.096 + 1.117 1.148 1.172 1.179 1.197 1.212 1.265 1.294 + 1.321 1.348 1.367 1.377 1.418 1.429 1.457 1.528 + 1.548 1.571 1.605 1.650 1.698 1.746 1.830 1.853 + 2.218 2.290 2.324 2.346 2.411 2.429 2.497 2.544 + 2.569 2.629 2.679 2.736 2.803 2.804 2.832 2.845 + 2.885 2.911 2.957 2.995 3.005 3.027 3.057 3.081 + 3.085 3.109 3.141 3.165 3.222 3.255 3.270 3.312 + 3.340 3.365 3.369 3.384 3.416 3.448 3.473 3.496 + 3.497 3.518 3.563 3.597 3.655 3.666 3.730 3.749 + 3.766 3.785 3.811 3.819 3.851 3.860 3.898 3.945 + 3.960 3.976 4.011 4.034 4.046 4.084 4.111 4.122 + 4.145 4.172 4.203 4.250 4.265 4.280 4.326 4.377 + 4.418 4.447 4.505 4.631 4.677 4.767 4.800 4.816 + 4.828 4.843 4.883 4.936 5.004 5.043 5.094 5.132 + 5.222 5.270 5.280 5.309 5.333 5.350 5.399 5.461 + 5.479 5.521 5.701 5.735 5.769 5.790 5.847 5.922 + 5.988 6.114 6.148 6.702 12.076 12.939 13.507 + + Beta MOs + -- Occupied -- +-14.714 -10.554 -10.524 -0.980 -0.825 -0.690 -0.560 -0.527 + -0.497 -0.433 -0.420 -0.412 -0.294 + -- Virtual -- + 0.070 0.102 0.109 0.134 0.147 0.158 0.174 0.225 + 0.247 0.292 0.309 0.350 0.370 0.388 0.446 0.458 + 0.471 0.494 0.500 0.507 0.526 0.533 0.559 0.580 + 0.594 0.612 0.657 0.679 0.713 0.822 0.826 0.855 + 0.897 0.951 0.983 1.007 1.019 1.075 1.081 1.096 + 1.117 1.148 1.172 1.179 1.197 1.212 1.265 1.294 + 1.321 1.348 1.367 1.377 1.418 1.429 1.457 1.528 + 1.548 1.571 1.605 1.650 1.698 1.746 1.830 1.853 + 2.218 2.290 2.324 2.346 2.411 2.429 2.497 2.544 + 2.569 2.629 2.679 2.736 2.803 2.804 2.832 2.845 + 2.885 2.911 2.957 2.995 3.005 3.027 3.057 3.081 + 3.085 3.109 3.141 3.165 3.222 3.255 3.270 3.312 + 3.340 3.365 3.369 3.384 3.416 3.448 3.473 3.496 + 3.497 3.518 3.563 3.597 3.655 3.666 3.730 3.749 + 3.766 3.785 3.811 3.819 3.851 3.860 3.898 3.945 + 3.960 3.976 4.011 4.034 4.046 4.084 4.111 4.122 + 4.145 4.172 4.203 4.250 4.265 4.280 4.326 4.377 + 4.418 4.447 4.505 4.631 4.677 4.767 4.800 4.816 + 4.828 4.843 4.883 4.936 5.004 5.043 5.094 5.132 + 5.222 5.270 5.280 5.309 5.333 5.350 5.399 5.461 + 5.479 5.521 5.701 5.735 5.769 5.790 5.847 5.922 + 5.988 6.114 6.148 6.702 12.076 12.939 13.507 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.340018 0.000000 + 2 C -0.088540 0.000000 + 3 N -0.436012 0.000000 + 4 H 0.105683 0.000000 + 5 H 0.100136 0.000000 + 6 H 0.122704 0.000000 + 7 H 0.083813 0.000000 + 8 H 0.101935 0.000000 + 9 H 0.176904 0.000000 + 10 H 0.173396 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1952 Y 0.7525 Z -0.8096 + Tot 1.1224 + Quadrupole Moments (Debye-Ang) + XX -19.0415 XY -0.7305 YY -21.7897 + XZ 0.8627 YZ 1.8542 ZZ -21.1437 + Octopole Moments (Debye-Ang^2) + XXX -12.7703 XXY 3.2470 XYY -1.2915 + YYY 6.2993 XXZ -0.7630 XYZ -2.2374 + YYZ -3.2415 XZZ -2.3231 YZZ 2.1738 + ZZZ -4.8128 + Hexadecapole Moments (Debye-Ang^3) + XXXX -153.5706 XXXY -5.0432 XXYY -38.2888 + XYYY -7.8921 YYYY -61.6360 XXXZ 13.4947 + XXYZ 0.8009 XYYZ 7.9949 YYYZ -2.2747 + XXZZ -37.6544 XYZZ -2.5935 YYZZ -19.7522 + XZZZ 16.0282 YZZZ -2.0050 ZZZZ -50.6887 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003717 0.0076543 -0.0052973 -0.0001642 -0.0000687 -0.0000599 + 2 -0.0012100 -0.0036436 0.0053019 0.0001222 -0.0000795 0.0000519 + 3 0.0018296 -0.0100360 -0.0023622 -0.0000388 -0.0000031 -0.0000021 + 7 8 9 10 + 1 -0.0029788 -0.0020942 -0.0000443 0.0026813 + 2 0.0018213 0.0016403 0.0000665 -0.0040708 + 3 0.0069698 -0.0001272 0.0024996 0.0012704 + Max gradient component = 1.004E-02 + RMS gradient = 3.361E-03 + Gradient time: CPU 6.03 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2564004493 -0.1768917367 -0.3243087215 + 2 C 0.0287685478 0.3991334639 0.3460213636 + 3 N -1.0944696133 -0.5324680244 0.2623593154 + 4 H 2.1159976855 0.4782245113 -0.1981240629 + 5 H 1.0893258768 -0.3096089381 -1.3950609723 + 6 H 1.4894493033 -1.1494737022 0.1067820753 + 7 H -0.2206563958 1.4009382378 -0.0243511039 + 8 H 0.2383481630 0.5567878805 1.4082068485 + 9 H -1.9855946297 -0.0937360674 0.4391999219 + 10 H -1.1135725338 -1.0245080919 -0.6203669235 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150607640 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 90.000 90.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.954383 0.035251 0.045069 0.070486 0.080150 0.083029 + 0.083797 0.102761 0.133785 0.159815 0.160000 0.165595 + 0.235290 0.332709 0.341418 0.346129 0.348324 0.349584 + 0.351981 0.378754 0.455547 0.465445 1.057253 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00060720 + Step Taken. Stepsize is 0.126202 + + Maximum Tolerance Cnvgd? + Gradient 0.002410 0.000300 NO + Displacement 0.066073 0.001200 NO + Energy change -0.000542 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.134703 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2444866257 -0.1737006075 -0.3238174401 + 2 C 0.0234669376 0.4009335629 0.3632956930 + 3 N -1.0941633969 -0.5313835796 0.2700102094 + 4 H 2.1087292582 0.4768258739 -0.2046089953 + 5 H 1.0658612856 -0.3011628221 -1.3932829887 + 6 H 1.4805197706 -1.1491364613 0.0998431612 + 7 H -0.2030676120 1.3993148490 -0.0303659001 + 8 H 0.2529953247 0.5537964346 1.4226841190 + 9 H -1.9913602965 -0.0906089724 0.4000799014 + 10 H -1.0834710438 -1.0364807446 -0.6034800194 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3626506576 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.514337 + N ( 3) 2.439232 1.458429 + H ( 4) 1.088260 2.162543 3.391205 + H ( 5) 1.091746 2.159883 2.735919 1.762324 + H ( 6) 1.089346 2.143625 2.653219 1.769489 1.766473 + H ( 7) 2.157755 1.096838 2.147527 2.495146 2.521775 3.057127 + H ( 8) 2.136018 1.094694 2.078728 2.469363 3.053093 2.481271 + H ( 9) 3.316872 2.074246 1.008049 4.183105 3.550646 3.642056 + H ( 10) 2.498397 2.055755 1.009070 3.555185 2.405018 2.661091 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741910 + H ( 9) 2.367097 2.549139 + H ( 10) 2.652672 2.901804 1.651081 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1050470496 3.51E-02 + 2 -134.9358776972 1.34E-02 + 3 -135.0989150117 3.99E-03 + 4 -135.1201036958 2.92E-03 + 5 -135.1507042128 2.64E-04 + 6 -135.1509509983 6.28E-05 + 7 -135.1509670380 1.21E-05 + 8 -135.1509676638 2.28E-06 + 9 -135.1509676843 7.64E-07 + 10 -135.1509676867 2.18E-07 + 11 -135.1509676869 2.98E-08 + 12 -135.1509676868 4.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 25.89 s + SCF energy in the final basis set = -135.1509676868 + Total energy in the final basis set = -135.1509676868 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.524 -0.982 -0.825 -0.690 -0.560 -0.529 + -0.498 -0.434 -0.416 -0.413 -0.296 + -- Virtual -- + 0.070 0.102 0.109 0.134 0.147 0.158 0.174 0.226 + 0.247 0.292 0.310 0.352 0.371 0.386 0.448 0.457 + 0.470 0.493 0.498 0.506 0.525 0.534 0.560 0.579 + 0.595 0.611 0.656 0.675 0.712 0.826 0.828 0.858 + 0.898 0.950 0.984 1.008 1.017 1.076 1.083 1.095 + 1.120 1.150 1.173 1.179 1.199 1.212 1.264 1.292 + 1.320 1.344 1.369 1.370 1.418 1.431 1.461 1.529 + 1.548 1.569 1.603 1.649 1.698 1.751 1.827 1.857 + 2.222 2.291 2.326 2.347 2.415 2.434 2.491 2.550 + 2.574 2.628 2.672 2.735 2.804 2.807 2.833 2.847 + 2.888 2.910 2.955 2.997 3.007 3.027 3.055 3.085 + 3.090 3.108 3.143 3.163 3.221 3.254 3.271 3.313 + 3.341 3.365 3.372 3.383 3.415 3.453 3.467 3.495 + 3.500 3.523 3.560 3.602 3.658 3.671 3.725 3.752 + 3.774 3.785 3.811 3.821 3.856 3.864 3.899 3.941 + 3.951 3.970 4.010 4.038 4.040 4.085 4.116 4.125 + 4.147 4.177 4.202 4.251 4.264 4.278 4.324 4.381 + 4.418 4.459 4.504 4.632 4.683 4.768 4.802 4.814 + 4.823 4.845 4.883 4.930 4.997 5.039 5.097 5.147 + 5.220 5.275 5.290 5.312 5.340 5.351 5.399 5.467 + 5.480 5.532 5.700 5.740 5.771 5.787 5.839 5.922 + 5.994 6.114 6.154 6.711 12.082 12.986 13.504 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.524 -0.982 -0.825 -0.690 -0.560 -0.529 + -0.498 -0.434 -0.416 -0.413 -0.296 + -- Virtual -- + 0.070 0.102 0.109 0.134 0.147 0.158 0.174 0.226 + 0.247 0.292 0.310 0.352 0.371 0.386 0.448 0.457 + 0.470 0.493 0.498 0.506 0.525 0.534 0.560 0.579 + 0.595 0.611 0.656 0.675 0.712 0.826 0.828 0.858 + 0.898 0.950 0.984 1.008 1.017 1.076 1.083 1.095 + 1.120 1.150 1.173 1.179 1.199 1.212 1.264 1.292 + 1.320 1.344 1.369 1.370 1.418 1.431 1.461 1.529 + 1.548 1.569 1.603 1.649 1.698 1.751 1.827 1.857 + 2.222 2.291 2.326 2.347 2.415 2.434 2.491 2.550 + 2.574 2.628 2.672 2.735 2.804 2.807 2.833 2.847 + 2.888 2.910 2.955 2.997 3.007 3.027 3.055 3.085 + 3.090 3.108 3.143 3.163 3.221 3.254 3.271 3.313 + 3.341 3.365 3.372 3.383 3.415 3.453 3.467 3.495 + 3.500 3.523 3.560 3.602 3.658 3.671 3.725 3.752 + 3.774 3.785 3.811 3.821 3.856 3.864 3.899 3.941 + 3.951 3.970 4.010 4.038 4.040 4.085 4.116 4.125 + 4.147 4.177 4.202 4.251 4.264 4.278 4.324 4.381 + 4.418 4.459 4.504 4.632 4.683 4.768 4.802 4.814 + 4.823 4.845 4.883 4.930 4.997 5.039 5.097 5.147 + 5.220 5.275 5.290 5.312 5.340 5.351 5.399 5.467 + 5.480 5.532 5.700 5.740 5.771 5.787 5.839 5.922 + 5.994 6.114 6.154 6.711 12.082 12.986 13.504 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341461 0.000000 + 2 C -0.086630 0.000000 + 3 N -0.432094 0.000000 + 4 H 0.105838 0.000000 + 5 H 0.099658 0.000000 + 6 H 0.122163 0.000000 + 7 H 0.082874 0.000000 + 8 H 0.100436 0.000000 + 9 H 0.176305 0.000000 + 10 H 0.172911 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1764 Y 0.7419 Z -0.8585 + Tot 1.1483 + Quadrupole Moments (Debye-Ang) + XX -19.1104 XY -0.7310 YY -21.7474 + XZ 0.9830 YZ 1.8197 ZZ -21.2293 + Octopole Moments (Debye-Ang^2) + XXX -12.5867 XXY 3.3406 XYY -1.2176 + YYY 6.1024 XXZ -1.0862 XYZ -2.2262 + YYZ -3.4158 XZZ -2.0525 YZZ 2.2125 + ZZZ -5.1552 + Hexadecapole Moments (Debye-Ang^3) + XXXX -151.8345 XXXY -5.3636 XXYY -38.1337 + XYYY -7.8668 YYYY -61.5057 XXXZ 13.8591 + XXYZ 0.7860 XYYZ 7.9704 YYYZ -2.3603 + XXZZ -37.7960 XYZZ -2.6853 YYZZ -19.8925 + XZZZ 16.1638 YZZZ -2.0412 ZZZZ -51.2441 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0008408 0.0019752 -0.0039333 -0.0000114 0.0001608 -0.0002623 + 2 0.0001848 -0.0037070 0.0043078 0.0000184 -0.0001695 0.0001730 + 3 0.0007696 -0.0054538 -0.0035516 -0.0001699 -0.0000292 0.0001631 + 7 8 9 10 + 1 -0.0003725 -0.0001532 0.0007804 0.0026569 + 2 0.0016832 0.0007549 -0.0005393 -0.0027065 + 3 0.0036308 0.0006380 0.0014735 0.0025294 + Max gradient component = 5.454E-03 + RMS gradient = 2.134E-03 + Gradient time: CPU 6.04 s wall 6.55 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2444866257 -0.1737006075 -0.3238174401 + 2 C 0.0234669376 0.4009335629 0.3632956930 + 3 N -1.0941633969 -0.5313835796 0.2700102094 + 4 H 2.1087292582 0.4768258739 -0.2046089953 + 5 H 1.0658612856 -0.3011628221 -1.3932829887 + 6 H 1.4805197706 -1.1491364613 0.0998431612 + 7 H -0.2030676120 1.3993148490 -0.0303659001 + 8 H 0.2529953247 0.5537964346 1.4226841190 + 9 H -1.9913602965 -0.0906089724 0.4000799014 + 10 H -1.0834710438 -1.0364807446 -0.6034800194 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150967687 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 90.000 90.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.942378 0.024112 0.045086 0.072067 0.080740 0.083038 + 0.083818 0.110006 0.136994 0.159916 0.160000 0.162013 + 0.165628 0.237615 0.333504 0.341492 0.346137 0.348775 + 0.349923 0.358057 0.377782 0.457132 0.472290 1.078390 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000060 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00009515 + Step Taken. Stepsize is 0.055724 + + Maximum Tolerance Cnvgd? + Gradient 0.001328 0.000300 NO + Displacement 0.032056 0.001200 NO + Energy change -0.000360 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.052078 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2429782526 -0.1733389077 -0.3236788650 + 2 C 0.0227049241 0.4002293762 0.3701258996 + 3 N -1.0953014101 -0.5316621292 0.2754332931 + 4 H 2.1069149349 0.4779633960 -0.2067738245 + 5 H 1.0582656338 -0.2983472835 -1.3923412171 + 6 H 1.4838384634 -1.1497087557 0.0959815947 + 7 H -0.2036677555 1.3950649380 -0.0312701937 + 8 H 0.2583573253 0.5517429478 1.4273412966 + 9 H -1.9922820544 -0.0825942131 0.3818152550 + 10 H -1.0778114610 -1.0409518360 -0.5962754981 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3453078367 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516381 + N ( 3) 2.440263 1.458536 + H ( 4) 1.088232 2.163975 3.392058 + H ( 5) 1.091689 2.160251 2.733818 1.762922 + H ( 6) 1.089691 2.147644 2.658223 1.768955 1.766645 + H ( 7) 2.153643 1.096386 2.145077 2.492121 2.512496 3.056099 + H ( 8) 2.135719 1.093706 2.081598 2.468388 3.051740 2.483800 + H ( 9) 3.312532 2.072059 1.008739 4.179004 3.535537 3.647444 + H ( 10) 2.492614 2.054768 1.009732 3.549831 2.397500 2.655767 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.747057 + H ( 9) 2.356535 2.561423 + H ( 10) 2.649063 2.901215 1.646623 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.44E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1030835053 3.50E-02 + 2 -134.9357788745 1.34E-02 + 3 -135.0990110125 3.99E-03 + 4 -135.1201929673 2.92E-03 + 5 -135.1507703376 2.66E-04 + 6 -135.1510203601 6.28E-05 + 7 -135.1510363869 1.21E-05 + 8 -135.1510370112 2.28E-06 + 9 -135.1510370317 7.61E-07 + 10 -135.1510370341 2.20E-07 + 11 -135.1510370343 2.98E-08 + 12 -135.1510370342 4.63E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.41 s wall 25.97 s + SCF energy in the final basis set = -135.1510370342 + Total energy in the final basis set = -135.1510370342 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.524 -0.982 -0.825 -0.690 -0.560 -0.529 + -0.498 -0.434 -0.415 -0.413 -0.297 + -- Virtual -- + 0.070 0.101 0.109 0.134 0.147 0.158 0.174 0.226 + 0.246 0.292 0.310 0.351 0.371 0.386 0.449 0.457 + 0.470 0.492 0.497 0.506 0.525 0.534 0.559 0.579 + 0.595 0.611 0.656 0.673 0.711 0.826 0.828 0.860 + 0.898 0.950 0.984 1.009 1.016 1.075 1.084 1.095 + 1.120 1.150 1.173 1.178 1.200 1.213 1.263 1.292 + 1.320 1.341 1.366 1.370 1.418 1.430 1.462 1.529 + 1.548 1.569 1.602 1.648 1.697 1.751 1.825 1.858 + 2.221 2.292 2.324 2.347 2.415 2.434 2.489 2.552 + 2.575 2.627 2.669 2.735 2.804 2.807 2.832 2.848 + 2.889 2.909 2.954 2.997 3.007 3.026 3.056 3.085 + 3.091 3.108 3.144 3.162 3.221 3.254 3.271 3.312 + 3.339 3.362 3.374 3.383 3.414 3.453 3.465 3.493 + 3.501 3.523 3.556 3.600 3.658 3.674 3.723 3.749 + 3.776 3.784 3.810 3.824 3.856 3.865 3.899 3.939 + 3.948 3.970 4.010 4.038 4.040 4.085 4.117 4.122 + 4.143 4.178 4.199 4.250 4.263 4.277 4.324 4.383 + 4.414 4.464 4.502 4.635 4.686 4.767 4.802 4.811 + 4.825 4.843 4.883 4.928 4.995 5.039 5.100 5.152 + 5.218 5.275 5.292 5.313 5.338 5.354 5.396 5.468 + 5.480 5.534 5.694 5.738 5.770 5.785 5.836 5.917 + 5.993 6.110 6.152 6.714 12.074 12.977 13.493 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.524 -0.982 -0.825 -0.690 -0.560 -0.529 + -0.498 -0.434 -0.415 -0.413 -0.297 + -- Virtual -- + 0.070 0.101 0.109 0.134 0.147 0.158 0.174 0.226 + 0.246 0.292 0.310 0.351 0.371 0.386 0.449 0.457 + 0.470 0.492 0.497 0.506 0.525 0.534 0.559 0.579 + 0.595 0.611 0.656 0.673 0.711 0.826 0.828 0.860 + 0.898 0.950 0.984 1.009 1.016 1.075 1.084 1.095 + 1.120 1.150 1.173 1.178 1.200 1.213 1.263 1.292 + 1.320 1.341 1.366 1.370 1.418 1.430 1.462 1.529 + 1.548 1.569 1.602 1.648 1.697 1.751 1.825 1.858 + 2.221 2.292 2.324 2.347 2.415 2.434 2.489 2.552 + 2.575 2.627 2.669 2.735 2.804 2.807 2.832 2.848 + 2.889 2.909 2.954 2.997 3.007 3.026 3.056 3.085 + 3.091 3.108 3.144 3.162 3.221 3.254 3.271 3.312 + 3.339 3.362 3.374 3.383 3.414 3.453 3.465 3.493 + 3.501 3.523 3.556 3.600 3.658 3.674 3.723 3.749 + 3.776 3.784 3.810 3.824 3.856 3.865 3.899 3.939 + 3.948 3.970 4.010 4.038 4.040 4.085 4.117 4.122 + 4.143 4.178 4.199 4.250 4.263 4.277 4.324 4.383 + 4.414 4.464 4.502 4.635 4.686 4.767 4.802 4.811 + 4.825 4.843 4.883 4.928 4.995 5.039 5.100 5.152 + 5.218 5.275 5.292 5.313 5.338 5.354 5.396 5.468 + 5.480 5.534 5.694 5.738 5.770 5.785 5.836 5.917 + 5.993 6.110 6.152 6.714 12.074 12.977 13.493 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341693 0.000000 + 2 C -0.087185 0.000000 + 3 N -0.429890 0.000000 + 4 H 0.105996 0.000000 + 5 H 0.099555 0.000000 + 6 H 0.122149 0.000000 + 7 H 0.083060 0.000000 + 8 H 0.100480 0.000000 + 9 H 0.175325 0.000000 + 10 H 0.172204 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1600 Y 0.7510 Z -0.8873 + Tot 1.1735 + Quadrupole Moments (Debye-Ang) + XX -19.1491 XY -0.7697 YY -21.7322 + XZ 1.0653 YZ 1.8172 ZZ -21.2734 + Octopole Moments (Debye-Ang^2) + XXX -12.4712 XXY 3.4329 XYY -1.1883 + YYY 6.0840 XXZ -1.2838 XYZ -2.2431 + YYZ -3.4945 XZZ -1.9434 YZZ 2.2580 + ZZZ -5.3282 + Hexadecapole Moments (Debye-Ang^3) + XXXX -151.8667 XXXY -5.5761 XXYY -38.1281 + XYYY -7.8758 YYYY -61.4091 XXXZ 14.2144 + XXYZ 0.8306 XYYZ 7.9953 YYYZ -2.3607 + XXZZ -37.9907 XYZZ -2.7242 YYZZ -19.9517 + XZZZ 16.3022 YZZZ -2.0206 ZZZZ -51.4867 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003784 0.0005102 -0.0027625 -0.0000282 0.0000562 -0.0000482 + 2 0.0001771 -0.0027638 0.0042668 -0.0000172 -0.0001759 0.0000026 + 3 0.0003080 -0.0030863 -0.0031872 -0.0001158 -0.0000225 0.0001162 + 7 8 9 10 + 1 -0.0002917 0.0002781 0.0004859 0.0021786 + 2 0.0012475 0.0003398 -0.0004305 -0.0026466 + 3 0.0026250 0.0002433 0.0010012 0.0021181 + Max gradient component = 4.267E-03 + RMS gradient = 1.635E-03 + Gradient time: CPU 6.13 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2429782526 -0.1733389077 -0.3236788650 + 2 C 0.0227049241 0.4002293762 0.3701258996 + 3 N -1.0953014101 -0.5316621292 0.2754332931 + 4 H 2.1069149349 0.4779633960 -0.2067738245 + 5 H 1.0582656338 -0.2983472835 -1.3923412171 + 6 H 1.4838384634 -1.1497087557 0.0959815947 + 7 H -0.2036677555 1.3950649380 -0.0312701937 + 8 H 0.2583573253 0.5517429478 1.4273412966 + 9 H -1.9922820544 -0.0825942131 0.3818152550 + 10 H -1.0778114610 -1.0409518360 -0.5962754981 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151037034 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 90.000 90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013475 0.045171 0.074580 0.081535 0.083143 0.083794 + 0.107971 0.134754 0.159642 0.159988 0.160000 0.164222 + 0.165688 0.235186 0.329386 0.340751 0.345848 0.346180 + 0.349399 0.350328 0.384668 0.456254 0.462046 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00008102 + Step Taken. Stepsize is 0.067660 + + Maximum Tolerance Cnvgd? + Gradient 0.000905 0.000300 NO + Displacement 0.036425 0.001200 NO + Energy change -0.000069 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.058847 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2427815474 -0.1731782252 -0.3243364611 + 2 C 0.0231375284 0.3982063123 0.3759610020 + 3 N -1.0971879670 -0.5338739312 0.2843356936 + 4 H 2.1057709729 0.4797064891 -0.2090271709 + 5 H 1.0524594658 -0.2957155266 -1.3921467717 + 6 H 1.4883307629 -1.1499632830 0.0919785542 + 7 H -0.2083379320 1.3888279361 -0.0309699400 + 8 H 0.2622436997 0.5489110794 1.4313267471 + 9 H -1.9913226143 -0.0708062557 0.3612005544 + 10 H -1.0738786106 -1.0437170624 -0.5879644672 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3015243372 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518034 + N ( 3) 2.444594 1.460239 + H ( 4) 1.088258 2.164767 3.395541 + H ( 5) 1.091539 2.160379 2.736475 1.763666 + H ( 6) 1.089826 2.150411 2.664859 1.768519 1.767018 + H ( 7) 2.152133 1.095676 2.141554 2.492650 2.506013 3.056021 + H ( 8) 2.136638 1.092557 2.082322 2.468632 3.051203 2.486628 + H ( 9) 3.307548 2.068391 1.009860 4.173056 3.519861 3.653087 + H ( 10) 2.488825 2.052252 1.010639 3.546066 2.393226 2.653022 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.750777 + H ( 9) 2.337384 2.570560 + H ( 10) 2.641340 2.898142 1.639870 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000002 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 7.41E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0997833297 3.50E-02 + 2 -134.9355240855 1.34E-02 + 3 -135.0991145549 3.99E-03 + 4 -135.1202893495 2.92E-03 + 5 -135.1508174389 2.69E-04 + 6 -135.1510739140 6.29E-05 + 7 -135.1510899878 1.21E-05 + 8 -135.1510906169 2.31E-06 + 9 -135.1510906379 7.71E-07 + 10 -135.1510906403 2.22E-07 + 11 -135.1510906406 2.99E-08 + 12 -135.1510906405 4.63E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 26.49 s + SCF energy in the final basis set = -135.1510906405 + Total energy in the final basis set = -135.1510906405 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.982 -0.825 -0.690 -0.558 -0.529 + -0.498 -0.434 -0.416 -0.413 -0.298 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.147 0.157 0.174 0.225 + 0.246 0.292 0.310 0.351 0.370 0.386 0.449 0.456 + 0.470 0.492 0.496 0.506 0.524 0.534 0.559 0.578 + 0.596 0.610 0.655 0.670 0.711 0.825 0.828 0.863 + 0.898 0.950 0.983 1.010 1.015 1.074 1.085 1.094 + 1.121 1.150 1.172 1.177 1.202 1.215 1.263 1.293 + 1.319 1.339 1.362 1.372 1.417 1.429 1.461 1.530 + 1.549 1.569 1.601 1.647 1.694 1.751 1.823 1.858 + 2.220 2.292 2.319 2.347 2.415 2.433 2.487 2.554 + 2.576 2.627 2.668 2.734 2.804 2.806 2.832 2.847 + 2.890 2.907 2.953 2.996 3.006 3.025 3.058 3.086 + 3.092 3.108 3.145 3.161 3.221 3.254 3.272 3.311 + 3.338 3.358 3.375 3.387 3.414 3.453 3.464 3.490 + 3.502 3.524 3.551 3.595 3.657 3.676 3.721 3.742 + 3.777 3.783 3.809 3.827 3.854 3.867 3.896 3.938 + 3.945 3.971 4.011 4.036 4.042 4.085 4.114 4.118 + 4.138 4.178 4.195 4.249 4.263 4.277 4.324 4.384 + 4.410 4.469 4.500 4.639 4.691 4.766 4.802 4.808 + 4.827 4.841 4.884 4.927 4.994 5.039 5.103 5.158 + 5.216 5.274 5.294 5.313 5.334 5.356 5.392 5.468 + 5.479 5.536 5.687 5.736 5.767 5.784 5.833 5.911 + 5.989 6.102 6.150 6.719 12.058 12.949 13.484 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.982 -0.825 -0.690 -0.558 -0.529 + -0.498 -0.434 -0.416 -0.413 -0.298 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.147 0.157 0.174 0.225 + 0.246 0.292 0.310 0.351 0.370 0.386 0.449 0.456 + 0.470 0.492 0.496 0.506 0.524 0.534 0.559 0.578 + 0.596 0.610 0.655 0.670 0.711 0.825 0.828 0.863 + 0.898 0.950 0.983 1.010 1.015 1.074 1.085 1.094 + 1.121 1.150 1.172 1.177 1.202 1.215 1.263 1.293 + 1.319 1.339 1.362 1.372 1.417 1.429 1.461 1.530 + 1.549 1.569 1.601 1.647 1.694 1.751 1.823 1.858 + 2.220 2.292 2.319 2.347 2.415 2.433 2.487 2.554 + 2.576 2.627 2.668 2.734 2.804 2.806 2.832 2.847 + 2.890 2.907 2.953 2.996 3.006 3.025 3.058 3.086 + 3.092 3.108 3.145 3.161 3.221 3.254 3.272 3.311 + 3.338 3.358 3.375 3.387 3.414 3.453 3.464 3.490 + 3.502 3.524 3.551 3.595 3.657 3.676 3.721 3.742 + 3.777 3.783 3.809 3.827 3.854 3.867 3.896 3.938 + 3.945 3.971 4.011 4.036 4.042 4.085 4.114 4.118 + 4.138 4.178 4.195 4.249 4.263 4.277 4.324 4.384 + 4.410 4.469 4.500 4.639 4.691 4.766 4.802 4.808 + 4.827 4.841 4.884 4.927 4.994 5.039 5.103 5.158 + 5.216 5.274 5.294 5.313 5.334 5.356 5.392 5.468 + 5.479 5.536 5.687 5.736 5.767 5.784 5.833 5.911 + 5.989 6.102 6.150 6.719 12.058 12.949 13.484 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341518 0.000000 + 2 C -0.088986 0.000000 + 3 N -0.426377 0.000000 + 4 H 0.106243 0.000000 + 5 H 0.099469 0.000000 + 6 H 0.122251 0.000000 + 7 H 0.083637 0.000000 + 8 H 0.100894 0.000000 + 9 H 0.173629 0.000000 + 10 H 0.170758 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1344 Y 0.7739 Z -0.9275 + Tot 1.2154 + Quadrupole Moments (Debye-Ang) + XX -19.2036 XY -0.8382 YY -21.7286 + XZ 1.1691 YZ 1.8198 ZZ -21.3254 + Octopole Moments (Debye-Ang^2) + XXX -12.2936 XXY 3.5873 XYY -1.1455 + YYY 6.1471 XXZ -1.5409 XYZ -2.2729 + YYZ -3.5786 XZZ -1.8232 YZZ 2.3337 + ZZZ -5.5422 + Hexadecapole Moments (Debye-Ang^3) + XXXX -152.2526 XXXY -5.8854 XXYY -38.1717 + XYYY -7.9521 YYYY -61.3284 XXXZ 14.7579 + XXYZ 0.9083 XYYZ 8.0546 YYYZ -2.3041 + XXZZ -38.2558 XYZZ -2.7919 YYZZ -20.0349 + XZZZ 16.5374 YZZZ -1.9368 ZZZZ -51.7805 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002761 0.0001460 -0.0017836 -0.0000251 -0.0000634 0.0000736 + 2 -0.0000102 -0.0017218 0.0037968 -0.0000067 -0.0001388 -0.0000433 + 3 -0.0002006 -0.0015637 -0.0021395 -0.0000428 0.0000278 0.0000910 + 7 8 9 10 + 1 -0.0005705 0.0002528 -0.0000294 0.0017236 + 2 0.0007070 -0.0001295 -0.0001512 -0.0023024 + 3 0.0019451 -0.0001814 0.0004319 0.0016321 + Max gradient component = 3.797E-03 + RMS gradient = 1.206E-03 + Gradient time: CPU 6.10 s wall 6.55 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2427815474 -0.1731782252 -0.3243364611 + 2 C 0.0231375284 0.3982063123 0.3759610020 + 3 N -1.0971879670 -0.5338739312 0.2843356936 + 4 H 2.1057709729 0.4797064891 -0.2090271709 + 5 H 1.0524594658 -0.2957155266 -1.3921467717 + 6 H 1.4883307629 -1.1499632830 0.0919785542 + 7 H -0.2083379320 1.3888279361 -0.0309699400 + 8 H 0.2622436997 0.5489110794 1.4313267471 + 9 H -1.9913226143 -0.0708062557 0.3612005544 + 10 H -1.0738786106 -1.0437170624 -0.5879644672 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151090640 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 90.000 90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010412 0.045281 0.069966 0.080187 0.083102 0.083788 + 0.099772 0.135005 0.159348 0.159998 0.160194 0.165210 + 0.165806 0.232197 0.330093 0.340433 0.345601 0.346215 + 0.349380 0.350161 0.391725 0.455892 0.466882 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002840 + Step Taken. Stepsize is 0.039350 + + Maximum Tolerance Cnvgd? + Gradient 0.000684 0.000300 NO + Displacement 0.020025 0.001200 NO + Energy change -0.000054 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.030276 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2428362649 -0.1731665479 -0.3249608759 + 2 C 0.0240060198 0.3969064568 0.3776006856 + 3 N -1.0981699836 -0.5366918281 0.2902520226 + 4 H 2.1055001166 0.4802266435 -0.2098516918 + 5 H 1.0510349411 -0.2945138057 -1.3925667985 + 6 H 1.4898123985 -1.1500940970 0.0900904163 + 7 H -0.2122994724 1.3859593520 -0.0295580030 + 8 H 0.2634058732 0.5483787571 1.4325744859 + 9 H -1.9892107532 -0.0643610028 0.3509130795 + 10 H -1.0729185518 -1.0442463950 -0.5841355801 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2694368997 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517934 + N ( 3) 2.447641 1.462366 + H ( 4) 1.088284 2.164408 3.398195 + H ( 5) 1.091465 2.160172 2.740367 1.763784 + H ( 6) 1.089795 2.150456 2.667204 1.768328 1.767149 + H ( 7) 2.153034 1.095374 2.140942 2.495006 2.505553 3.056643 + H ( 8) 2.137485 1.092349 2.082347 2.468911 3.051598 2.488201 + H ( 9) 3.303751 2.065556 1.010312 4.168656 3.512234 3.653826 + H ( 10) 2.487704 2.050634 1.011337 3.544919 2.393081 2.652051 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.750905 + H ( 9) 2.324995 2.572882 + H ( 10) 2.637067 2.896435 1.635262 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000002 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 7.41E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0975586618 3.50E-02 + 2 -134.9352677745 1.34E-02 + 3 -135.0991315247 3.99E-03 + 4 -135.1203241151 2.92E-03 + 5 -135.1508298768 2.71E-04 + 6 -135.1510911763 6.31E-05 + 7 -135.1511073470 1.22E-05 + 8 -135.1511079831 2.34E-06 + 9 -135.1511080047 7.84E-07 + 10 -135.1511080072 2.23E-07 + 11 -135.1511080075 2.99E-08 + 12 -135.1511080074 4.64E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.34 s wall 25.61 s + SCF energy in the final basis set = -135.1511080074 + Total energy in the final basis set = -135.1511080074 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.825 -0.690 -0.558 -0.529 + -0.498 -0.435 -0.415 -0.413 -0.299 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.147 0.157 0.174 0.225 + 0.246 0.292 0.310 0.351 0.370 0.386 0.448 0.456 + 0.470 0.491 0.495 0.506 0.524 0.534 0.558 0.578 + 0.596 0.610 0.654 0.669 0.710 0.823 0.827 0.864 + 0.898 0.950 0.983 1.010 1.015 1.072 1.085 1.095 + 1.121 1.149 1.172 1.177 1.204 1.215 1.263 1.294 + 1.318 1.338 1.360 1.372 1.416 1.429 1.461 1.530 + 1.549 1.569 1.600 1.647 1.692 1.750 1.822 1.858 + 2.219 2.293 2.315 2.347 2.414 2.433 2.486 2.555 + 2.578 2.627 2.667 2.733 2.804 2.806 2.832 2.845 + 2.891 2.906 2.953 2.996 3.005 3.024 3.059 3.086 + 3.092 3.108 3.145 3.162 3.221 3.254 3.273 3.310 + 3.337 3.357 3.375 3.390 3.414 3.451 3.464 3.488 + 3.503 3.524 3.549 3.591 3.656 3.677 3.720 3.738 + 3.777 3.783 3.808 3.829 3.852 3.867 3.894 3.939 + 3.945 3.972 4.012 4.035 4.043 4.085 4.108 4.117 + 4.136 4.176 4.193 4.249 4.264 4.279 4.324 4.383 + 4.409 4.472 4.498 4.640 4.694 4.766 4.801 4.807 + 4.827 4.840 4.885 4.927 4.993 5.039 5.105 5.160 + 5.215 5.273 5.295 5.313 5.332 5.355 5.390 5.468 + 5.479 5.537 5.681 5.734 5.767 5.783 5.832 5.908 + 5.987 6.097 6.148 6.722 12.045 12.922 13.485 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.825 -0.690 -0.558 -0.529 + -0.498 -0.435 -0.415 -0.413 -0.299 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.147 0.157 0.174 0.225 + 0.246 0.292 0.310 0.351 0.370 0.386 0.448 0.456 + 0.470 0.491 0.495 0.506 0.524 0.534 0.558 0.578 + 0.596 0.610 0.654 0.669 0.710 0.823 0.827 0.864 + 0.898 0.950 0.983 1.010 1.015 1.072 1.085 1.095 + 1.121 1.149 1.172 1.177 1.204 1.215 1.263 1.294 + 1.318 1.338 1.360 1.372 1.416 1.429 1.461 1.530 + 1.549 1.569 1.600 1.647 1.692 1.750 1.822 1.858 + 2.219 2.293 2.315 2.347 2.414 2.433 2.486 2.555 + 2.578 2.627 2.667 2.733 2.804 2.806 2.832 2.845 + 2.891 2.906 2.953 2.996 3.005 3.024 3.059 3.086 + 3.092 3.108 3.145 3.162 3.221 3.254 3.273 3.310 + 3.337 3.357 3.375 3.390 3.414 3.451 3.464 3.488 + 3.503 3.524 3.549 3.591 3.656 3.677 3.720 3.738 + 3.777 3.783 3.808 3.829 3.852 3.867 3.894 3.939 + 3.945 3.972 4.012 4.035 4.043 4.085 4.108 4.117 + 4.136 4.176 4.193 4.249 4.264 4.279 4.324 4.383 + 4.409 4.472 4.498 4.640 4.694 4.766 4.801 4.807 + 4.827 4.840 4.885 4.927 4.993 5.039 5.105 5.160 + 5.215 5.273 5.295 5.313 5.332 5.355 5.390 5.468 + 5.479 5.537 5.681 5.734 5.767 5.783 5.832 5.908 + 5.987 6.097 6.148 6.722 12.045 12.922 13.485 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341239 0.000000 + 2 C -0.090440 0.000000 + 3 N -0.423917 0.000000 + 4 H 0.106366 0.000000 + 5 H 0.099438 0.000000 + 6 H 0.122382 0.000000 + 7 H 0.084147 0.000000 + 8 H 0.101187 0.000000 + 9 H 0.172356 0.000000 + 10 H 0.169718 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1181 Y 0.7927 Z -0.9518 + Tot 1.2443 + Quadrupole Moments (Debye-Ang) + XX -19.2385 XY -0.8830 YY -21.7330 + XZ 1.2257 YZ 1.8267 ZZ -21.3542 + Octopole Moments (Debye-Ang^2) + XXX -12.1698 XXY 3.6855 XYY -1.1166 + YYY 6.2319 XXZ -1.6875 XYZ -2.2920 + YYZ -3.6175 XZZ -1.7630 YZZ 2.3864 + ZZZ -5.6614 + Hexadecapole Moments (Debye-Ang^3) + XXXX -152.5466 XXXY -6.0880 XXYY -38.2150 + XYYY -8.0439 YYYY -61.3536 XXXZ 15.0892 + XXYZ 0.9603 XYYZ 8.0980 YYYZ -2.2408 + XXZZ -38.3906 XYZZ -2.8426 YYZZ -20.0931 + XZZZ 16.6853 YZZZ -1.8620 ZZZZ -51.9402 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003601 0.0007829 -0.0017978 -0.0000338 -0.0000836 0.0000842 + 2 -0.0001205 -0.0012086 0.0030787 0.0000096 -0.0001065 -0.0000147 + 3 -0.0002670 -0.0017778 -0.0011434 -0.0000168 0.0000554 0.0000802 + 7 8 9 10 + 1 -0.0007837 0.0000707 -0.0001002 0.0015013 + 2 0.0005883 -0.0002061 0.0000270 -0.0020471 + 3 0.0019589 -0.0001984 0.0000422 0.0012668 + Max gradient component = 3.079E-03 + RMS gradient = 1.040E-03 + Gradient time: CPU 6.11 s wall 6.53 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2428362649 -0.1731665479 -0.3249608759 + 2 C 0.0240060198 0.3969064568 0.3776006856 + 3 N -1.0981699836 -0.5366918281 0.2902520226 + 4 H 2.1055001166 0.4802266435 -0.2098516918 + 5 H 1.0510349411 -0.2945138057 -1.3925667985 + 6 H 1.4898123985 -1.1500940970 0.0900904163 + 7 H -0.2122994724 1.3859593520 -0.0295580030 + 8 H 0.2634058732 0.5483787571 1.4325744859 + 9 H -1.9892107532 -0.0643610028 0.3509130795 + 10 H -1.0729185518 -1.0442463950 -0.5841355801 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151108007 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 90.000 90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011244 0.044009 0.055286 0.079059 0.083073 0.083805 + 0.100108 0.135166 0.159393 0.159997 0.160251 0.163501 + 0.165773 0.232757 0.331911 0.340612 0.346159 0.346699 + 0.349390 0.350012 0.376244 0.456156 0.466987 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000545 + Step Taken. Stepsize is 0.010588 + + Maximum Tolerance Cnvgd? + Gradient 0.000394 0.000300 NO + Displacement 0.005490 0.001200 NO + Energy change -0.000017 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006558 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2428281058 -0.1731244032 -0.3251757207 + 2 C 0.0244227706 0.3967248942 0.3767895309 + 3 N -1.0981520726 -0.5380271593 0.2916295102 + 4 H 2.1058663987 0.4797091282 -0.2094389771 + 5 H 1.0521487412 -0.2941654863 -1.3930416157 + 6 H 1.4888721827 -1.1502281998 0.0898722185 + 7 H -0.2134673622 1.3860823733 -0.0287780404 + 8 H 0.2631658800 0.5492471930 1.4320118237 + 9 H -1.9884285300 -0.0640246417 0.3505033186 + 10 H -1.0732592609 -1.0437961656 -0.5840143076 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2624113384 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517233 + N ( 3) 2.448222 1.463280 + H ( 4) 1.088311 2.164014 3.398910 + H ( 5) 1.091488 2.160058 2.742513 1.763553 + H ( 6) 1.089740 2.149418 2.666119 1.768323 1.767089 + H ( 7) 2.154013 1.095402 2.141851 2.496690 2.507236 3.056944 + H ( 8) 2.137584 1.092591 2.082264 2.468753 3.052010 2.488355 + H ( 9) 3.302948 2.065079 1.010315 4.168025 3.512552 3.652313 + H ( 10) 2.487836 2.050159 1.011521 3.545168 2.394542 2.651409 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749680 + H ( 9) 2.323177 2.572050 + H ( 10) 2.636634 2.896236 1.634261 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000002 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 7.42E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0971453453 3.50E-02 + 2 -134.9351675151 1.34E-02 + 3 -135.0991072422 3.99E-03 + 4 -135.1203212881 2.92E-03 + 5 -135.1508320718 2.72E-04 + 6 -135.1510945391 6.32E-05 + 7 -135.1511107673 1.22E-05 + 8 -135.1511114068 2.36E-06 + 9 -135.1511114285 7.89E-07 + 10 -135.1511114311 2.23E-07 + 11 -135.1511114314 2.99E-08 + 12 -135.1511114313 4.65E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.47 s + SCF energy in the final basis set = -135.1511114313 + Total energy in the final basis set = -135.1511114313 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.825 -0.690 -0.558 -0.529 + -0.498 -0.435 -0.415 -0.414 -0.299 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.147 0.157 0.174 0.225 + 0.246 0.292 0.309 0.351 0.369 0.385 0.448 0.456 + 0.469 0.491 0.495 0.506 0.525 0.534 0.558 0.578 + 0.596 0.610 0.654 0.669 0.710 0.823 0.827 0.864 + 0.898 0.950 0.983 1.010 1.015 1.072 1.085 1.095 + 1.121 1.149 1.172 1.177 1.204 1.215 1.263 1.294 + 1.318 1.338 1.360 1.372 1.416 1.429 1.460 1.529 + 1.549 1.569 1.600 1.647 1.691 1.750 1.822 1.857 + 2.218 2.293 2.314 2.347 2.413 2.432 2.486 2.554 + 2.579 2.627 2.667 2.733 2.803 2.807 2.832 2.844 + 2.890 2.906 2.954 2.996 3.004 3.023 3.059 3.087 + 3.092 3.108 3.145 3.163 3.221 3.254 3.273 3.310 + 3.337 3.357 3.374 3.391 3.414 3.451 3.464 3.487 + 3.503 3.524 3.549 3.590 3.655 3.676 3.720 3.737 + 3.777 3.783 3.808 3.828 3.850 3.867 3.894 3.940 + 3.945 3.973 4.012 4.035 4.043 4.085 4.107 4.117 + 4.135 4.176 4.193 4.249 4.265 4.280 4.324 4.383 + 4.409 4.473 4.498 4.640 4.694 4.766 4.801 4.807 + 4.827 4.839 4.886 4.927 4.993 5.039 5.105 5.159 + 5.215 5.273 5.295 5.312 5.332 5.354 5.390 5.468 + 5.480 5.537 5.680 5.734 5.767 5.783 5.833 5.907 + 5.987 6.095 6.146 6.723 12.041 12.911 13.487 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.825 -0.690 -0.558 -0.529 + -0.498 -0.435 -0.415 -0.414 -0.299 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.147 0.157 0.174 0.225 + 0.246 0.292 0.309 0.351 0.369 0.385 0.448 0.456 + 0.469 0.491 0.495 0.506 0.525 0.534 0.558 0.578 + 0.596 0.610 0.654 0.669 0.710 0.823 0.827 0.864 + 0.898 0.950 0.983 1.010 1.015 1.072 1.085 1.095 + 1.121 1.149 1.172 1.177 1.204 1.215 1.263 1.294 + 1.318 1.338 1.360 1.372 1.416 1.429 1.460 1.529 + 1.549 1.569 1.600 1.647 1.691 1.750 1.822 1.857 + 2.218 2.293 2.314 2.347 2.413 2.432 2.486 2.554 + 2.579 2.627 2.667 2.733 2.803 2.807 2.832 2.844 + 2.890 2.906 2.954 2.996 3.004 3.023 3.059 3.087 + 3.092 3.108 3.145 3.163 3.221 3.254 3.273 3.310 + 3.337 3.357 3.374 3.391 3.414 3.451 3.464 3.487 + 3.503 3.524 3.549 3.590 3.655 3.676 3.720 3.737 + 3.777 3.783 3.808 3.828 3.850 3.867 3.894 3.940 + 3.945 3.973 4.012 4.035 4.043 4.085 4.107 4.117 + 4.135 4.176 4.193 4.249 4.265 4.280 4.324 4.383 + 4.409 4.473 4.498 4.640 4.694 4.766 4.801 4.807 + 4.827 4.839 4.886 4.927 4.993 5.039 5.105 5.159 + 5.215 5.273 5.295 5.312 5.332 5.354 5.390 5.468 + 5.480 5.537 5.680 5.734 5.767 5.783 5.833 5.907 + 5.987 6.095 6.146 6.723 12.041 12.911 13.487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341161 0.000000 + 2 C -0.090822 0.000000 + 3 N -0.423376 0.000000 + 4 H 0.106391 0.000000 + 5 H 0.099464 0.000000 + 6 H 0.122430 0.000000 + 7 H 0.084315 0.000000 + 8 H 0.101226 0.000000 + 9 H 0.172060 0.000000 + 10 H 0.169472 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1155 Y 0.7984 Z -0.9560 + Tot 1.2509 + Quadrupole Moments (Debye-Ang) + XX -19.2418 XY -0.8912 YY -21.7378 + XZ 1.2305 YZ 1.8312 ZZ -21.3588 + Octopole Moments (Debye-Ang^2) + XXX -12.1479 XXY 3.7026 XYY -1.1101 + YYY 6.2702 XXZ -1.7053 XYZ -2.2951 + YYZ -3.6181 XZZ -1.7582 YZZ 2.4000 + ZZZ -5.6780 + Hexadecapole Moments (Debye-Ang^3) + XXXX -152.5819 XXXY -6.1281 XXYY -38.2332 + XYYY -8.0873 YYYY -61.4043 XXXZ 15.1399 + XXYZ 0.9721 XYYZ 8.1099 YYYZ -2.2121 + XXZZ -38.3962 XYZZ -2.8577 YYZZ -20.1088 + XZZZ 16.7144 YZZZ -1.8354 ZZZZ -51.9571 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001492 0.0013445 -0.0021286 -0.0000192 -0.0000448 0.0000460 + 2 -0.0000817 -0.0012607 0.0027510 0.0000112 -0.0000979 0.0000172 + 3 -0.0000983 -0.0024590 -0.0007951 -0.0000362 0.0000429 0.0000825 + 7 8 9 10 + 1 -0.0008108 -0.0000259 -0.0000137 0.0015032 + 2 0.0006934 -0.0000898 0.0000299 -0.0019726 + 3 0.0021954 -0.0000743 -0.0000383 0.0011804 + Max gradient component = 2.751E-03 + RMS gradient = 1.092E-03 + Gradient time: CPU 6.07 s wall 6.56 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2428281058 -0.1731244032 -0.3251757207 + 2 C 0.0244227706 0.3967248942 0.3767895309 + 3 N -1.0981520726 -0.5380271593 0.2916295102 + 4 H 2.1058663987 0.4797091282 -0.2094389771 + 5 H 1.0521487412 -0.2941654863 -1.3930416157 + 6 H 1.4888721827 -1.1502281998 0.0898722185 + 7 H -0.2134673622 1.3860823733 -0.0287780404 + 8 H 0.2631658800 0.5492471930 1.4320118237 + 9 H -1.9884285300 -0.0640246417 0.3505033186 + 10 H -1.0732592609 -1.0437961656 -0.5840143076 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151111431 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 90.000 90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011891 0.031284 0.057994 0.078912 0.083058 0.083789 + 0.101949 0.134896 0.157844 0.159623 0.160000 0.161616 + 0.165609 0.234143 0.327421 0.340688 0.345455 0.346223 + 0.349417 0.350102 0.364498 0.456079 0.465243 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000110 + Step Taken. Stepsize is 0.005500 + + Maximum Tolerance Cnvgd? + Gradient 0.000124 0.000300 YES + Displacement 0.002843 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005366 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2426923188 -0.1730773292 -0.3252276487 + 2 C 0.0244610567 0.3968860709 0.3761080020 + 3 N -1.0978507707 -0.5384719872 0.2917723577 + 4 H 2.1061833883 0.4790366294 -0.2087139460 + 5 H 1.0530792771 -0.2936932650 -1.3933656465 + 6 H 1.4876446254 -1.1505114882 0.0896575005 + 7 H -0.2136878976 1.3865715052 -0.0286883047 + 8 H 0.2630023644 0.5501472634 1.4314433052 + 9 H -1.9882465812 -0.0648136049 0.3515845373 + 10 H -1.0732809281 -1.0436762617 -0.5842124165 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2648906380 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516845 + N ( 3) 2.447927 1.463418 + H ( 4) 1.088322 2.163870 3.398771 + H ( 5) 1.091522 2.160091 2.743375 1.763389 + H ( 6) 1.089729 2.148813 2.664626 1.768345 1.767015 + H ( 7) 2.154410 1.095469 2.142483 2.497565 2.508054 3.057013 + H ( 8) 2.137461 1.092760 2.082274 2.468297 3.052185 2.488449 + H ( 9) 3.302841 2.065130 1.010314 4.168221 3.513816 3.650913 + H ( 10) 2.487719 2.049993 1.011526 3.545229 2.395540 2.650255 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.748949 + H ( 9) 2.323830 2.571457 + H ( 10) 2.636970 2.896342 1.634335 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000002 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 7.42E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0973163116 3.50E-02 + 2 -134.9351413406 1.34E-02 + 3 -135.0990832742 3.99E-03 + 4 -135.1203118873 2.92E-03 + 5 -135.1508328137 2.72E-04 + 6 -135.1510952229 6.32E-05 + 7 -135.1511114728 1.22E-05 + 8 -135.1511121134 2.36E-06 + 9 -135.1511121352 7.90E-07 + 10 -135.1511121378 2.23E-07 + 11 -135.1511121380 2.99E-08 + 12 -135.1511121379 4.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 26.00 s + SCF energy in the final basis set = -135.1511121379 + Total energy in the final basis set = -135.1511121379 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.825 -0.690 -0.558 -0.529 + -0.497 -0.435 -0.415 -0.414 -0.299 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.147 0.157 0.174 0.225 + 0.246 0.292 0.309 0.351 0.369 0.385 0.448 0.456 + 0.469 0.491 0.495 0.506 0.525 0.534 0.558 0.578 + 0.596 0.610 0.654 0.669 0.710 0.823 0.827 0.864 + 0.898 0.950 0.983 1.010 1.015 1.072 1.086 1.095 + 1.121 1.149 1.172 1.177 1.204 1.215 1.263 1.294 + 1.318 1.338 1.361 1.372 1.416 1.429 1.460 1.529 + 1.549 1.568 1.599 1.648 1.691 1.750 1.822 1.857 + 2.218 2.294 2.314 2.347 2.413 2.433 2.486 2.554 + 2.579 2.628 2.667 2.733 2.803 2.807 2.832 2.844 + 2.890 2.906 2.954 2.996 3.004 3.023 3.059 3.087 + 3.092 3.107 3.145 3.163 3.221 3.254 3.273 3.310 + 3.337 3.357 3.374 3.391 3.414 3.451 3.464 3.487 + 3.503 3.524 3.549 3.590 3.655 3.676 3.720 3.737 + 3.778 3.783 3.808 3.828 3.850 3.867 3.893 3.940 + 3.945 3.973 4.012 4.036 4.043 4.085 4.107 4.117 + 4.135 4.176 4.193 4.249 4.265 4.280 4.324 4.383 + 4.409 4.472 4.498 4.639 4.694 4.766 4.801 4.807 + 4.826 4.839 4.886 4.927 4.993 5.039 5.105 5.159 + 5.215 5.273 5.295 5.312 5.332 5.354 5.390 5.468 + 5.480 5.537 5.680 5.734 5.767 5.783 5.833 5.908 + 5.987 6.095 6.146 6.723 12.041 12.910 13.489 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.825 -0.690 -0.558 -0.529 + -0.497 -0.435 -0.415 -0.414 -0.299 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.147 0.157 0.174 0.225 + 0.246 0.292 0.309 0.351 0.369 0.385 0.448 0.456 + 0.469 0.491 0.495 0.506 0.525 0.534 0.558 0.578 + 0.596 0.610 0.654 0.669 0.710 0.823 0.827 0.864 + 0.898 0.950 0.983 1.010 1.015 1.072 1.086 1.095 + 1.121 1.149 1.172 1.177 1.204 1.215 1.263 1.294 + 1.318 1.338 1.361 1.372 1.416 1.429 1.460 1.529 + 1.549 1.568 1.599 1.648 1.691 1.750 1.822 1.857 + 2.218 2.294 2.314 2.347 2.413 2.433 2.486 2.554 + 2.579 2.628 2.667 2.733 2.803 2.807 2.832 2.844 + 2.890 2.906 2.954 2.996 3.004 3.023 3.059 3.087 + 3.092 3.107 3.145 3.163 3.221 3.254 3.273 3.310 + 3.337 3.357 3.374 3.391 3.414 3.451 3.464 3.487 + 3.503 3.524 3.549 3.590 3.655 3.676 3.720 3.737 + 3.778 3.783 3.808 3.828 3.850 3.867 3.893 3.940 + 3.945 3.973 4.012 4.036 4.043 4.085 4.107 4.117 + 4.135 4.176 4.193 4.249 4.265 4.280 4.324 4.383 + 4.409 4.472 4.498 4.639 4.694 4.766 4.801 4.807 + 4.826 4.839 4.886 4.927 4.993 5.039 5.105 5.159 + 5.215 5.273 5.295 5.312 5.332 5.354 5.390 5.468 + 5.480 5.537 5.680 5.734 5.767 5.783 5.833 5.908 + 5.987 6.095 6.146 6.723 12.041 12.910 13.489 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341214 0.000000 + 2 C -0.090809 0.000000 + 3 N -0.423347 0.000000 + 4 H 0.106394 0.000000 + 5 H 0.099507 0.000000 + 6 H 0.122428 0.000000 + 7 H 0.084333 0.000000 + 8 H 0.101179 0.000000 + 9 H 0.172050 0.000000 + 10 H 0.169478 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1166 Y 0.7989 Z -0.9554 + Tot 1.2508 + Quadrupole Moments (Debye-Ang) + XX -19.2389 XY -0.8893 YY -21.7394 + XZ 1.2260 YZ 1.8332 ZZ -21.3588 + Octopole Moments (Debye-Ang^2) + XXX -12.1522 XXY 3.6985 XYY -1.1112 + YYY 6.2781 XXZ -1.6964 XYZ -2.2933 + YYZ -3.6141 XZZ -1.7620 YZZ 2.4020 + ZZZ -5.6744 + Hexadecapole Moments (Debye-Ang^3) + XXXX -152.5339 XXXY -6.1227 XXYY -38.2356 + XYYY -8.0992 YYYY -61.4355 XXXZ 15.1279 + XXYZ 0.9727 XYYZ 8.1116 YYYZ -2.2022 + XXZZ -38.3783 XYZZ -2.8598 YYZZ -20.1126 + XZZZ 16.7136 YZZZ -1.8294 ZZZZ -51.9489 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000095 0.0015108 -0.0022170 -0.0000105 -0.0000128 0.0000251 + 2 -0.0000369 -0.0013818 0.0026452 0.0000062 -0.0001001 0.0000222 + 3 0.0000167 -0.0028021 -0.0007458 -0.0000497 0.0000253 0.0000806 + 7 8 9 10 + 1 -0.0007869 -0.0000418 0.0000055 0.0015371 + 2 0.0007762 -0.0000041 0.0000341 -0.0019609 + 3 0.0023246 -0.0000066 -0.0000280 0.0011851 + Max gradient component = 2.802E-03 + RMS gradient = 1.137E-03 + Gradient time: CPU 6.18 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2426923188 -0.1730773292 -0.3252276487 + 2 C 0.0244610567 0.3968860709 0.3761080020 + 3 N -1.0978507707 -0.5384719872 0.2917723577 + 4 H 2.1061833883 0.4790366294 -0.2087139460 + 5 H 1.0530792771 -0.2936932650 -1.3933656465 + 6 H 1.4876446254 -1.1505114882 0.0896575005 + 7 H -0.2136878976 1.3865715052 -0.0286883047 + 8 H 0.2630023644 0.5501472634 1.4314433052 + 9 H -1.9882465812 -0.0648136049 0.3515845373 + 10 H -1.0732809281 -1.0436762617 -0.5842124165 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151112138 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 90.000 90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012034 0.017665 0.068123 0.079340 0.083040 0.083730 + 0.099725 0.135281 0.158662 0.159801 0.160200 0.163604 + 0.166031 0.232729 0.329977 0.340229 0.344991 0.346204 + 0.349391 0.350118 0.384267 0.456012 0.467744 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.004636 + + Maximum Tolerance Cnvgd? + Gradient 0.000070 0.000300 YES + Displacement 0.003123 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516845 + N ( 3) 2.447927 1.463418 + H ( 4) 1.088322 2.163870 3.398771 + H ( 5) 1.091522 2.160091 2.743375 1.763389 + H ( 6) 1.089729 2.148813 2.664626 1.768345 1.767015 + H ( 7) 2.154410 1.095469 2.142483 2.497565 2.508054 3.057013 + H ( 8) 2.137461 1.092760 2.082274 2.468297 3.052185 2.488449 + H ( 9) 3.302841 2.065130 1.010314 4.168221 3.513816 3.650913 + H ( 10) 2.487719 2.049993 1.011526 3.545229 2.395540 2.650255 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.748949 + H ( 9) 2.323830 2.571457 + H ( 10) 2.636970 2.896342 1.634335 + + Final energy is -135.151112137926 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2426923188 -0.1730773292 -0.3252276487 + 2 C 0.0244610567 0.3968860709 0.3761080020 + 3 N -1.0978507707 -0.5384719872 0.2917723577 + 4 H 2.1061833883 0.4790366294 -0.2087139460 + 5 H 1.0530792771 -0.2936932650 -1.3933656465 + 6 H 1.4876446254 -1.1505114882 0.0896575005 + 7 H -0.2136878976 1.3865715052 -0.0286883047 + 8 H 0.2630023644 0.5501472634 1.4314433052 + 9 H -1.9882465812 -0.0648136049 0.3515845373 + 10 H -1.0732809281 -1.0436762617 -0.5842124165 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.092760 +H 1 1.095469 2 106.117677 +N 1 1.463418 2 108.222614 3 121.459291 0 +H 4 1.010314 1 111.889584 2 -86.934798 0 +H 4 1.011526 1 110.518266 2 152.837745 0 +C 1 1.516845 2 108.899667 3 -118.460408 0 +H 7 1.088322 1 111.258090 2 57.166313 0 +H 7 1.089729 1 109.970293 2 -63.152284 0 +H 7 1.091522 1 110.760683 2 177.287922 0 +$end + +PES scan, value: 90.0000 energy: -135.1511121379 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516845 + N ( 3) 2.447927 1.463418 + H ( 4) 1.088322 2.163870 3.398771 + H ( 5) 1.091522 2.160091 2.743375 1.763389 + H ( 6) 1.089729 2.148813 2.664626 1.768345 1.767015 + H ( 7) 2.154410 1.095469 2.142483 2.497565 2.508054 3.057013 + H ( 8) 2.137461 1.092760 2.082274 2.468297 3.052185 2.488449 + H ( 9) 3.302841 2.065130 1.010314 4.168221 3.513816 3.650913 + H ( 10) 2.487719 2.049993 1.011526 3.545229 2.395540 2.650255 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.748949 + H ( 9) 2.323830 2.571457 + H ( 10) 2.636970 2.896342 1.634335 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000002 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0973163118 3.50E-02 + 2 -134.9351413408 1.34E-02 + 3 -135.0990832743 3.99E-03 + 4 -135.1203118874 2.92E-03 + 5 -135.1508328139 2.72E-04 + 6 -135.1510952231 6.32E-05 + 7 -135.1511114729 1.22E-05 + 8 -135.1511121136 2.36E-06 + 9 -135.1511121353 7.90E-07 + 10 -135.1511121379 2.23E-07 + 11 -135.1511121382 2.99E-08 + 12 -135.1511121381 4.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.00 s wall 24.70 s + SCF energy in the final basis set = -135.1511121381 + Total energy in the final basis set = -135.1511121381 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.825 -0.690 -0.558 -0.529 + -0.497 -0.435 -0.415 -0.414 -0.299 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.147 0.157 0.174 0.225 + 0.246 0.292 0.309 0.351 0.369 0.385 0.448 0.456 + 0.469 0.491 0.495 0.506 0.525 0.534 0.558 0.578 + 0.596 0.610 0.654 0.669 0.710 0.823 0.827 0.864 + 0.898 0.950 0.983 1.010 1.015 1.072 1.086 1.095 + 1.121 1.149 1.172 1.177 1.204 1.215 1.263 1.294 + 1.318 1.338 1.361 1.372 1.416 1.429 1.460 1.529 + 1.549 1.568 1.599 1.648 1.691 1.750 1.822 1.857 + 2.218 2.294 2.314 2.347 2.413 2.433 2.486 2.554 + 2.579 2.628 2.667 2.733 2.803 2.807 2.832 2.844 + 2.890 2.906 2.954 2.996 3.004 3.023 3.059 3.087 + 3.092 3.107 3.145 3.163 3.221 3.254 3.273 3.310 + 3.337 3.357 3.374 3.391 3.414 3.451 3.464 3.487 + 3.503 3.524 3.549 3.590 3.655 3.676 3.720 3.737 + 3.778 3.783 3.808 3.828 3.850 3.867 3.893 3.940 + 3.945 3.973 4.012 4.036 4.043 4.085 4.107 4.117 + 4.135 4.176 4.193 4.249 4.265 4.280 4.324 4.383 + 4.409 4.472 4.498 4.639 4.694 4.766 4.801 4.807 + 4.826 4.839 4.886 4.927 4.993 5.039 5.105 5.159 + 5.215 5.273 5.295 5.312 5.332 5.354 5.390 5.468 + 5.480 5.537 5.680 5.734 5.767 5.783 5.833 5.908 + 5.987 6.095 6.146 6.723 12.041 12.910 13.489 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.825 -0.690 -0.558 -0.529 + -0.497 -0.435 -0.415 -0.414 -0.299 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.147 0.157 0.174 0.225 + 0.246 0.292 0.309 0.351 0.369 0.385 0.448 0.456 + 0.469 0.491 0.495 0.506 0.525 0.534 0.558 0.578 + 0.596 0.610 0.654 0.669 0.710 0.823 0.827 0.864 + 0.898 0.950 0.983 1.010 1.015 1.072 1.086 1.095 + 1.121 1.149 1.172 1.177 1.204 1.215 1.263 1.294 + 1.318 1.338 1.361 1.372 1.416 1.429 1.460 1.529 + 1.549 1.568 1.599 1.648 1.691 1.750 1.822 1.857 + 2.218 2.294 2.314 2.347 2.413 2.433 2.486 2.554 + 2.579 2.628 2.667 2.733 2.803 2.807 2.832 2.844 + 2.890 2.906 2.954 2.996 3.004 3.023 3.059 3.087 + 3.092 3.107 3.145 3.163 3.221 3.254 3.273 3.310 + 3.337 3.357 3.374 3.391 3.414 3.451 3.464 3.487 + 3.503 3.524 3.549 3.590 3.655 3.676 3.720 3.737 + 3.778 3.783 3.808 3.828 3.850 3.867 3.893 3.940 + 3.945 3.973 4.012 4.036 4.043 4.085 4.107 4.117 + 4.135 4.176 4.193 4.249 4.265 4.280 4.324 4.383 + 4.409 4.472 4.498 4.639 4.694 4.766 4.801 4.807 + 4.826 4.839 4.886 4.927 4.993 5.039 5.105 5.159 + 5.215 5.273 5.295 5.312 5.332 5.354 5.390 5.468 + 5.480 5.537 5.680 5.734 5.767 5.783 5.833 5.908 + 5.987 6.095 6.146 6.723 12.041 12.910 13.489 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341214 0.000000 + 2 C -0.090809 0.000000 + 3 N -0.423347 0.000000 + 4 H 0.106394 0.000000 + 5 H 0.099507 0.000000 + 6 H 0.122428 0.000000 + 7 H 0.084333 0.000000 + 8 H 0.101179 0.000000 + 9 H 0.172050 0.000000 + 10 H 0.169478 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1166 Y 0.7989 Z -0.9554 + Tot 1.2508 + Quadrupole Moments (Debye-Ang) + XX -19.2389 XY -0.8893 YY -21.7394 + XZ 1.2260 YZ 1.8332 ZZ -21.3588 + Octopole Moments (Debye-Ang^2) + XXX -12.1522 XXY 3.6985 XYY -1.1112 + YYY 6.2781 XXZ -1.6964 XYZ -2.2933 + YYZ -3.6141 XZZ -1.7620 YZZ 2.4020 + ZZZ -5.6744 + Hexadecapole Moments (Debye-Ang^3) + XXXX -152.5339 XXXY -6.1227 XXYY -38.2356 + XYYY -8.0992 YYYY -61.4355 XXXZ 15.1279 + XXYZ 0.9727 XYYZ 8.1116 YYYZ -2.2022 + XXZZ -38.3783 XYZZ -2.8598 YYZZ -20.1126 + XZZZ 16.7136 YZZZ -1.8294 ZZZZ -51.9489 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000095 0.0015108 -0.0022170 -0.0000105 -0.0000128 0.0000251 + 2 -0.0000369 -0.0013818 0.0026452 0.0000062 -0.0001001 0.0000222 + 3 0.0000167 -0.0028021 -0.0007458 -0.0000497 0.0000253 0.0000806 + 7 8 9 10 + 1 -0.0007869 -0.0000418 0.0000055 0.0015371 + 2 0.0007762 -0.0000041 0.0000341 -0.0019609 + 3 0.0023246 -0.0000066 -0.0000280 0.0011851 + Max gradient component = 2.802E-03 + RMS gradient = 1.137E-03 + Gradient time: CPU 6.01 s wall 6.56 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2426923188 -0.1730773292 -0.3252276487 + 2 C 0.0244610567 0.3968860709 0.3761080020 + 3 N -1.0978507707 -0.5384719872 0.2917723577 + 4 H 2.1061833883 0.4790366294 -0.2087139460 + 5 H 1.0530792771 -0.2936932650 -1.3933656465 + 6 H 1.4876446254 -1.1505114882 0.0896575005 + 7 H -0.2136878976 1.3865715052 -0.0286883047 + 8 H 0.2630023644 0.5501472634 1.4314433052 + 9 H -1.9882465812 -0.0648136049 0.3515845373 + 10 H -1.0732809281 -1.0436762617 -0.5842124165 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151112138 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 90.000 100.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.055810 0.071968 0.080864 0.082956 + 0.083814 0.100939 0.133497 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218539 0.306725 0.341882 0.344957 + 0.346374 0.348440 0.350073 0.365398 0.457180 0.459200 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01654101 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01354791 + Step Taken. Stepsize is 0.171934 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171925 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.207875 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2577233460 -0.1742028784 -0.3350348447 + 2 C 0.0327564630 0.3974981327 0.3530699168 + 3 N -1.1102732853 -0.5134504911 0.2820672530 + 4 H 2.1235316403 0.4712093219 -0.1998882127 + 5 H 1.0833889359 -0.2842561543 -1.4069141839 + 6 H 1.4901635227 -1.1568141124 0.0748098102 + 7 H -0.2416527487 1.4018362197 0.0123693704 + 8 H 0.2484448931 0.5458502071 1.4140129119 + 9 H -2.0015563977 -0.0424881219 0.3495563319 + 10 H -1.0785295162 -1.0967845905 -0.5436906124 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0755029026 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516863 + N ( 3) 2.470488 1.463347 + H ( 4) 1.088322 2.163917 3.414576 + H ( 5) 1.091526 2.160130 2.778010 1.763388 + H ( 6) 1.089737 2.148802 2.686846 1.768354 1.767011 + H ( 7) 2.202888 1.095478 2.120274 2.550533 2.571577 3.090271 + H ( 8) 2.143895 1.092762 2.061440 2.475116 3.056769 2.496877 + H ( 9) 3.333004 2.081353 1.010320 4.193105 3.558164 3.675502 + H ( 10) 2.520471 2.066886 1.011515 3.581899 2.465613 2.642788 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.713917 + H ( 9) 2.301527 2.557678 + H ( 10) 2.693078 2.879534 1.661749 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.44E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0910871199 3.49E-02 + 2 -134.9339272689 1.34E-02 + 3 -135.0974858616 3.98E-03 + 4 -135.1185413062 2.91E-03 + 5 -135.1489088320 2.67E-04 + 6 -135.1491621947 6.22E-05 + 7 -135.1491779703 1.19E-05 + 8 -135.1491785721 2.46E-06 + 9 -135.1491785951 8.23E-07 + 10 -135.1491785980 2.12E-07 + 11 -135.1491785982 2.92E-08 + 12 -135.1491785981 4.75E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 25.09 s + SCF energy in the final basis set = -135.1491785981 + Total energy in the final basis set = -135.1491785981 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.554 -10.526 -0.979 -0.825 -0.691 -0.560 -0.523 + -0.498 -0.436 -0.420 -0.414 -0.292 + -- Virtual -- + 0.069 0.101 0.109 0.135 0.148 0.156 0.172 0.227 + 0.248 0.291 0.308 0.350 0.368 0.389 0.449 0.460 + 0.471 0.493 0.496 0.507 0.525 0.532 0.560 0.578 + 0.596 0.608 0.660 0.667 0.710 0.815 0.823 0.859 + 0.908 0.953 0.989 1.013 1.021 1.070 1.085 1.093 + 1.115 1.134 1.168 1.176 1.191 1.216 1.275 1.305 + 1.322 1.349 1.363 1.368 1.421 1.434 1.448 1.524 + 1.551 1.572 1.603 1.643 1.702 1.750 1.834 1.846 + 2.209 2.286 2.310 2.343 2.413 2.425 2.500 2.549 + 2.574 2.625 2.679 2.728 2.799 2.802 2.828 2.845 + 2.885 2.909 2.957 2.997 3.003 3.038 3.059 3.079 + 3.087 3.109 3.143 3.168 3.230 3.259 3.266 3.310 + 3.326 3.360 3.366 3.385 3.415 3.441 3.471 3.493 + 3.502 3.529 3.557 3.583 3.645 3.664 3.726 3.736 + 3.761 3.777 3.806 3.825 3.854 3.863 3.894 3.953 + 3.970 3.982 4.015 4.039 4.045 4.085 4.098 4.117 + 4.142 4.172 4.212 4.246 4.263 4.266 4.322 4.375 + 4.411 4.460 4.494 4.634 4.677 4.758 4.791 4.810 + 4.837 4.844 4.870 4.946 5.005 5.044 5.113 5.134 + 5.215 5.256 5.277 5.302 5.328 5.346 5.390 5.455 + 5.479 5.517 5.693 5.735 5.766 5.781 5.848 5.930 + 5.981 6.118 6.150 6.699 11.970 12.916 13.487 + + Beta MOs + -- Occupied -- +-14.713 -10.554 -10.526 -0.979 -0.825 -0.691 -0.560 -0.523 + -0.498 -0.436 -0.420 -0.414 -0.292 + -- Virtual -- + 0.069 0.101 0.109 0.135 0.148 0.156 0.172 0.227 + 0.248 0.291 0.308 0.350 0.368 0.389 0.449 0.460 + 0.471 0.493 0.496 0.507 0.525 0.532 0.560 0.578 + 0.596 0.608 0.660 0.667 0.710 0.815 0.823 0.859 + 0.908 0.953 0.989 1.013 1.021 1.070 1.085 1.093 + 1.115 1.134 1.168 1.176 1.191 1.216 1.275 1.305 + 1.322 1.349 1.363 1.368 1.421 1.434 1.448 1.524 + 1.551 1.572 1.603 1.643 1.702 1.750 1.834 1.846 + 2.209 2.286 2.310 2.343 2.413 2.425 2.500 2.549 + 2.574 2.625 2.679 2.728 2.799 2.802 2.828 2.845 + 2.885 2.909 2.957 2.997 3.003 3.038 3.059 3.079 + 3.087 3.109 3.143 3.168 3.230 3.259 3.266 3.310 + 3.326 3.360 3.366 3.385 3.415 3.441 3.471 3.493 + 3.502 3.529 3.557 3.583 3.645 3.664 3.726 3.736 + 3.761 3.777 3.806 3.825 3.854 3.863 3.894 3.953 + 3.970 3.982 4.015 4.039 4.045 4.085 4.098 4.117 + 4.142 4.172 4.212 4.246 4.263 4.266 4.322 4.375 + 4.411 4.460 4.494 4.634 4.677 4.758 4.791 4.810 + 4.837 4.844 4.870 4.946 5.005 5.044 5.113 5.134 + 5.215 5.256 5.277 5.302 5.328 5.346 5.390 5.455 + 5.479 5.517 5.693 5.735 5.766 5.781 5.848 5.930 + 5.981 6.118 6.150 6.699 11.970 12.916 13.487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.343271 0.000000 + 2 C -0.088135 0.000000 + 3 N -0.438172 0.000000 + 4 H 0.107989 0.000000 + 5 H 0.102032 0.000000 + 6 H 0.122628 0.000000 + 7 H 0.085422 0.000000 + 8 H 0.099667 0.000000 + 9 H 0.177646 0.000000 + 10 H 0.174194 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0954 Y 0.6782 Z -0.9118 + Tot 1.1404 + Quadrupole Moments (Debye-Ang) + XX -19.1298 XY -0.8755 YY -21.3764 + XZ 1.0802 YZ 1.8618 ZZ -21.5628 + Octopole Moments (Debye-Ang^2) + XXX -12.2467 XXY 3.5674 XYY -1.5394 + YYY 5.4044 XXZ -1.4103 XYZ -2.3211 + YYZ -3.2921 XZZ -1.7101 YZZ 2.2929 + ZZZ -5.2492 + Hexadecapole Moments (Debye-Ang^3) + XXXX -154.3500 XXXY -5.7115 XXYY -38.2336 + XYYY -7.2755 YYYY -60.0216 XXXZ 15.2848 + XXYZ 0.9457 XYYZ 8.1794 YYYZ -2.2188 + XXZZ -38.9893 XYZZ -2.7973 YYZZ -19.9378 + XZZZ 16.8778 YZZZ -2.1720 ZZZZ -51.6753 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0034295 0.0093747 -0.0050248 0.0003263 -0.0002242 0.0005446 + 2 -0.0024922 -0.0041484 0.0079406 -0.0000526 0.0000612 -0.0002637 + 3 0.0020290 -0.0126444 -0.0007561 -0.0002451 0.0000827 -0.0003387 + 7 8 9 10 + 1 -0.0056977 -0.0041576 -0.0019416 0.0033707 + 2 0.0010545 0.0016422 0.0006742 -0.0044158 + 3 0.0090689 -0.0010884 0.0029603 0.0009317 + Max gradient component = 1.264E-02 + RMS gradient = 4.314E-03 + Gradient time: CPU 6.04 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2577233460 -0.1742028784 -0.3350348447 + 2 C 0.0327564630 0.3974981327 0.3530699168 + 3 N -1.1102732853 -0.5134504911 0.2820672530 + 4 H 2.1235316403 0.4712093219 -0.1998882127 + 5 H 1.0833889359 -0.2842561543 -1.4069141839 + 6 H 1.4901635227 -1.1568141124 0.0748098102 + 7 H -0.2416527487 1.4018362197 0.0123693704 + 8 H 0.2484448931 0.5458502071 1.4140129119 + 9 H -2.0015563977 -0.0424881219 0.3495563319 + 10 H -1.0785295162 -1.0967845905 -0.5436906124 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149178598 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 99.851 100.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.966126 0.044996 0.060701 0.073511 0.081940 0.083053 + 0.083827 0.120721 0.138499 0.160000 0.162554 0.227871 + 0.314075 0.341961 0.346369 0.346785 0.348498 0.350120 + 0.365396 0.457846 0.463188 1.039768 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002575 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00077948 + Step Taken. Stepsize is 0.077266 + + Maximum Tolerance Cnvgd? + Gradient 0.005117 0.000300 NO + Displacement 0.034800 0.001200 NO + Energy change 0.001934 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.101268 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2454214863 -0.1711691680 -0.3344788747 + 2 C 0.0307657816 0.4013603531 0.3621840567 + 3 N -1.1065927433 -0.5156710547 0.2810788528 + 4 H 2.1141436036 0.4701526535 -0.2002493628 + 5 H 1.0664808660 -0.2777565106 -1.4059974613 + 6 H 1.4729060644 -1.1555632560 0.0733382036 + 7 H -0.2213095173 1.4082186832 0.0104079427 + 8 H 0.2617382304 0.5464608318 1.4220667859 + 9 H -1.9988024678 -0.0473562585 0.3261367963 + 10 H -1.0607544508 -1.1102787409 -0.5341291985 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2242286111 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.512785 + N ( 3) 2.455517 1.463253 + H ( 4) 1.088113 2.159057 3.402450 + H ( 5) 1.091573 2.158789 2.761355 1.763744 + H ( 6) 1.089539 2.141778 2.665789 1.768895 1.767529 + H ( 7) 2.182822 1.095925 2.135027 2.525606 2.550906 3.073647 + H ( 8) 2.137306 1.094419 2.074200 2.463562 3.053669 2.486540 + H ( 9) 3.313115 2.078892 1.008656 4.178663 3.528362 3.653052 + H ( 10) 2.498046 2.068779 1.010061 3.562193 2.445072 2.605859 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.723004 + H ( 9) 2.319022 2.581419 + H ( 10) 2.709985 2.884523 1.658251 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0984064112 3.50E-02 + 2 -134.9348775427 1.34E-02 + 3 -135.0979292375 3.98E-03 + 4 -135.1190226727 2.91E-03 + 5 -135.1494443349 2.66E-04 + 6 -135.1496941161 6.23E-05 + 7 -135.1497099449 1.18E-05 + 8 -135.1497105390 2.42E-06 + 9 -135.1497105616 7.99E-07 + 10 -135.1497105643 2.15E-07 + 11 -135.1497105645 2.94E-08 + 12 -135.1497105643 4.67E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.74 s + SCF energy in the final basis set = -135.1497105643 + Total energy in the final basis set = -135.1497105643 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.554 -10.525 -0.979 -0.825 -0.691 -0.560 -0.524 + -0.500 -0.435 -0.418 -0.414 -0.293 + -- Virtual -- + 0.070 0.101 0.109 0.135 0.148 0.156 0.173 0.228 + 0.248 0.290 0.309 0.352 0.369 0.388 0.451 0.459 + 0.471 0.492 0.496 0.507 0.524 0.534 0.561 0.577 + 0.596 0.608 0.660 0.666 0.709 0.820 0.826 0.862 + 0.908 0.953 0.990 1.012 1.021 1.069 1.087 1.094 + 1.117 1.136 1.170 1.176 1.192 1.215 1.275 1.300 + 1.320 1.346 1.362 1.369 1.421 1.434 1.452 1.525 + 1.549 1.571 1.603 1.643 1.702 1.753 1.832 1.850 + 2.213 2.290 2.315 2.344 2.419 2.431 2.498 2.551 + 2.580 2.625 2.674 2.730 2.800 2.802 2.830 2.846 + 2.885 2.910 2.956 3.000 3.007 3.038 3.059 3.079 + 3.091 3.108 3.145 3.165 3.231 3.257 3.265 3.311 + 3.326 3.363 3.367 3.385 3.415 3.443 3.468 3.494 + 3.506 3.536 3.557 3.589 3.647 3.663 3.726 3.742 + 3.766 3.781 3.810 3.829 3.859 3.867 3.896 3.951 + 3.965 3.978 4.015 4.034 4.046 4.085 4.101 4.121 + 4.147 4.177 4.217 4.248 4.264 4.267 4.321 4.378 + 4.412 4.470 4.493 4.630 4.681 4.760 4.795 4.809 + 4.833 4.843 4.870 4.945 4.992 5.038 5.115 5.140 + 5.220 5.272 5.278 5.305 5.333 5.352 5.396 5.463 + 5.481 5.526 5.692 5.741 5.767 5.782 5.847 5.929 + 5.987 6.120 6.151 6.703 11.973 12.953 13.522 + + Beta MOs + -- Occupied -- +-14.713 -10.554 -10.525 -0.979 -0.825 -0.691 -0.560 -0.524 + -0.500 -0.435 -0.418 -0.414 -0.293 + -- Virtual -- + 0.070 0.101 0.109 0.135 0.148 0.156 0.173 0.228 + 0.248 0.290 0.309 0.352 0.369 0.388 0.451 0.459 + 0.471 0.492 0.496 0.507 0.524 0.534 0.561 0.577 + 0.596 0.608 0.660 0.666 0.709 0.820 0.826 0.862 + 0.908 0.953 0.990 1.012 1.021 1.069 1.087 1.094 + 1.117 1.136 1.170 1.176 1.192 1.215 1.275 1.300 + 1.320 1.346 1.362 1.369 1.421 1.434 1.452 1.525 + 1.549 1.571 1.603 1.643 1.702 1.753 1.832 1.850 + 2.213 2.290 2.315 2.344 2.419 2.431 2.498 2.551 + 2.580 2.625 2.674 2.730 2.800 2.802 2.830 2.846 + 2.885 2.910 2.956 3.000 3.007 3.038 3.059 3.079 + 3.091 3.108 3.145 3.165 3.231 3.257 3.265 3.311 + 3.326 3.363 3.367 3.385 3.415 3.443 3.468 3.494 + 3.506 3.536 3.557 3.589 3.647 3.663 3.726 3.742 + 3.766 3.781 3.810 3.829 3.859 3.867 3.896 3.951 + 3.965 3.978 4.015 4.034 4.046 4.085 4.101 4.121 + 4.147 4.177 4.217 4.248 4.264 4.267 4.321 4.378 + 4.412 4.470 4.493 4.630 4.681 4.760 4.795 4.809 + 4.833 4.843 4.870 4.945 4.992 5.038 5.115 5.140 + 5.220 5.272 5.278 5.305 5.333 5.352 5.396 5.463 + 5.481 5.526 5.692 5.741 5.767 5.782 5.847 5.929 + 5.987 6.120 6.151 6.703 11.973 12.953 13.522 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.343914 0.000000 + 2 C -0.085763 0.000000 + 3 N -0.437144 0.000000 + 4 H 0.107305 0.000000 + 5 H 0.101904 0.000000 + 6 H 0.121859 0.000000 + 7 H 0.085417 0.000000 + 8 H 0.098063 0.000000 + 9 H 0.177172 0.000000 + 10 H 0.175101 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0918 Y 0.6648 Z -0.9267 + Tot 1.1442 + Quadrupole Moments (Debye-Ang) + XX -19.2155 XY -0.8220 YY -21.3114 + XZ 1.1505 YZ 1.8359 ZZ -21.5982 + Octopole Moments (Debye-Ang^2) + XXX -12.1678 XXY 3.5599 XYY -1.5242 + YYY 5.2629 XXZ -1.5522 XYZ -2.2908 + YYZ -3.3623 XZZ -1.5656 YZZ 2.2901 + ZZZ -5.3646 + Hexadecapole Moments (Debye-Ang^3) + XXXX -152.7026 XXXY -5.9218 XXYY -38.0125 + XYYY -7.3228 YYYY -60.1044 XXXZ 15.3288 + XXYZ 0.9059 XYYZ 8.0948 YYYZ -2.2881 + XXZZ -38.8150 XYZZ -2.8737 YYZZ -20.0274 + XZZZ 16.7168 YZZZ -2.2465 ZZZZ -51.8913 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004669 0.0073925 -0.0046358 -0.0001897 -0.0000628 -0.0000869 + 2 -0.0013592 -0.0033657 0.0046509 0.0001367 -0.0000299 0.0000437 + 3 0.0020351 -0.0103401 -0.0032201 -0.0000771 -0.0000387 -0.0000218 + 7 8 9 10 + 1 -0.0028489 -0.0021566 -0.0004837 0.0026051 + 2 0.0018769 0.0016814 0.0002685 -0.0039033 + 3 0.0072119 -0.0000830 0.0025049 0.0020288 + Max gradient component = 1.034E-02 + RMS gradient = 3.349E-03 + Gradient time: CPU 6.14 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2454214863 -0.1711691680 -0.3344788747 + 2 C 0.0307657816 0.4013603531 0.3621840567 + 3 N -1.1065927433 -0.5156710547 0.2810788528 + 4 H 2.1141436036 0.4701526535 -0.2002493628 + 5 H 1.0664808660 -0.2777565106 -1.4059974613 + 6 H 1.4729060644 -1.1555632560 0.0733382036 + 7 H -0.2213095173 1.4082186832 0.0104079427 + 8 H 0.2617382304 0.5464608318 1.4220667859 + 9 H -1.9988024678 -0.0473562585 0.3261367963 + 10 H -1.0607544508 -1.1102787409 -0.5341291985 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149710564 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 100.000 100.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.955565 0.034362 0.045044 0.070105 0.080039 0.082979 + 0.083827 0.103970 0.133980 0.159888 0.160000 0.165683 + 0.237201 0.332245 0.342278 0.346332 0.347838 0.349432 + 0.351575 0.381112 0.457295 0.463936 1.056221 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000004 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00064401 + Step Taken. Stepsize is 0.131890 + + Maximum Tolerance Cnvgd? + Gradient 0.002449 0.000300 NO + Displacement 0.068867 0.001200 NO + Energy change -0.000532 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.136110 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2335937666 -0.1675041006 -0.3339462689 + 2 C 0.0253145340 0.4016325260 0.3799438657 + 3 N -1.1079145012 -0.5137855553 0.2877964399 + 4 H 2.1062301484 0.4700665878 -0.2054341075 + 5 H 1.0438422032 -0.2682358530 -1.4039931351 + 6 H 1.4651333593 -1.1545752407 0.0657830528 + 7 H -0.2036688723 1.4047813458 0.0033263649 + 8 H 0.2763542957 0.5413009772 1.4366960048 + 9 H -1.9987128013 -0.0432860005 0.2836040396 + 10 H -1.0361752792 -1.1219971537 -0.5134185158 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3396094479 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.514429 + N ( 3) 2.447271 1.459688 + H ( 4) 1.088350 2.162767 3.397347 + H ( 5) 1.091399 2.160684 2.748182 1.763605 + H ( 6) 1.089818 2.143259 2.660917 1.767491 1.767293 + H ( 7) 2.156747 1.095711 2.139973 2.500581 2.517105 3.055995 + H ( 8) 2.133984 1.095104 2.085516 2.459697 3.051869 2.483665 + H ( 9) 3.293115 2.074589 1.007427 4.165723 3.486507 3.644261 + H ( 10) 2.468829 2.060656 1.008471 3.536133 2.418368 2.567699 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740853 + H ( 9) 2.323282 2.616733 + H ( 10) 2.710111 2.879625 1.650861 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000001 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 6.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1044852168 3.51E-02 + 2 -134.9355995135 1.34E-02 + 3 -135.0983964834 3.97E-03 + 4 -135.1195137630 2.91E-03 + 5 -135.1498379975 2.64E-04 + 6 -135.1500841740 6.20E-05 + 7 -135.1500998489 1.16E-05 + 8 -135.1501004278 2.38E-06 + 9 -135.1501004498 7.74E-07 + 10 -135.1501004523 2.19E-07 + 11 -135.1501004526 2.93E-08 + 12 -135.1501004525 4.38E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.29 s wall 25.58 s + SCF energy in the final basis set = -135.1501004525 + Total energy in the final basis set = -135.1501004525 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.981 -0.825 -0.690 -0.561 -0.525 + -0.501 -0.436 -0.416 -0.413 -0.295 + -- Virtual -- + 0.070 0.101 0.109 0.134 0.148 0.156 0.172 0.228 + 0.247 0.291 0.310 0.353 0.370 0.388 0.452 0.459 + 0.470 0.490 0.496 0.506 0.523 0.535 0.560 0.576 + 0.597 0.608 0.659 0.663 0.708 0.822 0.830 0.866 + 0.908 0.953 0.992 1.012 1.021 1.068 1.085 1.098 + 1.120 1.140 1.170 1.174 1.197 1.217 1.273 1.297 + 1.318 1.338 1.359 1.373 1.421 1.434 1.458 1.527 + 1.549 1.569 1.602 1.640 1.701 1.757 1.830 1.854 + 2.218 2.292 2.316 2.344 2.425 2.436 2.491 2.558 + 2.583 2.624 2.666 2.730 2.802 2.803 2.830 2.848 + 2.888 2.910 2.953 3.000 3.013 3.038 3.061 3.082 + 3.095 3.107 3.146 3.161 3.231 3.253 3.267 3.312 + 3.327 3.359 3.371 3.388 3.414 3.444 3.465 3.492 + 3.508 3.543 3.554 3.592 3.648 3.669 3.720 3.742 + 3.770 3.783 3.813 3.837 3.864 3.871 3.898 3.945 + 3.956 3.976 4.014 4.027 4.050 4.083 4.104 4.123 + 4.153 4.182 4.221 4.247 4.264 4.270 4.320 4.384 + 4.408 4.482 4.489 4.632 4.691 4.759 4.797 4.807 + 4.828 4.842 4.869 4.940 4.982 5.034 5.119 5.157 + 5.219 5.279 5.289 5.307 5.332 5.362 5.396 5.472 + 5.480 5.537 5.690 5.745 5.771 5.784 5.841 5.927 + 5.991 6.120 6.159 6.710 11.973 13.011 13.519 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.981 -0.825 -0.690 -0.561 -0.525 + -0.501 -0.436 -0.416 -0.413 -0.295 + -- Virtual -- + 0.070 0.101 0.109 0.134 0.148 0.156 0.172 0.228 + 0.247 0.291 0.310 0.353 0.370 0.388 0.452 0.459 + 0.470 0.490 0.496 0.506 0.523 0.535 0.560 0.576 + 0.597 0.608 0.659 0.663 0.708 0.822 0.830 0.866 + 0.908 0.953 0.992 1.012 1.021 1.068 1.085 1.098 + 1.120 1.140 1.170 1.174 1.197 1.217 1.273 1.297 + 1.318 1.338 1.359 1.373 1.421 1.434 1.458 1.527 + 1.549 1.569 1.602 1.640 1.701 1.757 1.830 1.854 + 2.218 2.292 2.316 2.344 2.425 2.436 2.491 2.558 + 2.583 2.624 2.666 2.730 2.802 2.803 2.830 2.848 + 2.888 2.910 2.953 3.000 3.013 3.038 3.061 3.082 + 3.095 3.107 3.146 3.161 3.231 3.253 3.267 3.312 + 3.327 3.359 3.371 3.388 3.414 3.444 3.465 3.492 + 3.508 3.543 3.554 3.592 3.648 3.669 3.720 3.742 + 3.770 3.783 3.813 3.837 3.864 3.871 3.898 3.945 + 3.956 3.976 4.014 4.027 4.050 4.083 4.104 4.123 + 4.153 4.182 4.221 4.247 4.264 4.270 4.320 4.384 + 4.408 4.482 4.489 4.632 4.691 4.759 4.797 4.807 + 4.828 4.842 4.869 4.940 4.982 5.034 5.119 5.157 + 5.219 5.279 5.289 5.307 5.332 5.362 5.396 5.472 + 5.480 5.537 5.690 5.745 5.771 5.784 5.841 5.927 + 5.991 6.120 6.159 6.710 11.973 13.011 13.519 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.345349 0.000000 + 2 C -0.083994 0.000000 + 3 N -0.432880 0.000000 + 4 H 0.107220 0.000000 + 5 H 0.101876 0.000000 + 6 H 0.120832 0.000000 + 7 H 0.085078 0.000000 + 8 H 0.096193 0.000000 + 9 H 0.176235 0.000000 + 10 H 0.174787 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0675 Y 0.6521 Z -0.9754 + Tot 1.1752 + Quadrupole Moments (Debye-Ang) + XX -19.3277 XY -0.8220 YY -21.2604 + XZ 1.3002 YZ 1.7764 ZZ -21.6695 + Octopole Moments (Debye-Ang^2) + XXX -11.8630 XXY 3.6554 XYY -1.4509 + YYY 5.0580 XXZ -1.9474 XYZ -2.2639 + YYZ -3.5149 XZZ -1.3073 YZZ 2.3186 + ZZZ -5.6930 + Hexadecapole Moments (Debye-Ang^3) + XXXX -151.5023 XXXY -6.2724 XXYY -37.8595 + XYYY -7.2986 YYYY -59.8420 XXXZ 15.8538 + XXYZ 0.9004 XYYZ 8.0453 YYYZ -2.3976 + XXZZ -38.9474 XYZZ -2.9598 YYZZ -20.1573 + XZZZ 16.8155 YZZZ -2.2807 ZZZZ -52.4623 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0008712 0.0015543 -0.0027691 -0.0000337 0.0001903 -0.0003072 + 2 0.0001660 -0.0034944 0.0035995 0.0000532 -0.0001327 0.0002103 + 3 0.0008880 -0.0052476 -0.0045393 -0.0001512 -0.0000501 0.0001687 + 7 8 9 10 + 1 -0.0002980 -0.0000617 0.0005046 0.0020916 + 2 0.0016334 0.0007471 -0.0003574 -0.0024249 + 3 0.0036214 0.0006787 0.0016127 0.0030185 + Max gradient component = 5.248E-03 + RMS gradient = 2.037E-03 + Gradient time: CPU 6.12 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2335937666 -0.1675041006 -0.3339462689 + 2 C 0.0253145340 0.4016325260 0.3799438657 + 3 N -1.1079145012 -0.5137855553 0.2877964399 + 4 H 2.1062301484 0.4700665878 -0.2054341075 + 5 H 1.0438422032 -0.2682358530 -1.4039931351 + 6 H 1.4651333593 -1.1545752407 0.0657830528 + 7 H -0.2036688723 1.4047813458 0.0033263649 + 8 H 0.2763542957 0.5413009772 1.4366960048 + 9 H -1.9987128013 -0.0432860005 0.2836040396 + 10 H -1.0361752792 -1.1219971537 -0.5134185158 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150100452 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 100.000 100.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.941205 0.023025 0.045058 0.071653 0.080645 0.083013 + 0.083834 0.111421 0.136080 0.159922 0.160000 0.161305 + 0.165944 0.239253 0.333421 0.342269 0.346367 0.348212 + 0.350015 0.358906 0.379830 0.458262 0.470906 1.080886 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000082 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00011227 + Step Taken. Stepsize is 0.062762 + + Maximum Tolerance Cnvgd? + Gradient 0.001502 0.000300 NO + Displacement 0.034774 0.001200 NO + Energy change -0.000390 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.059682 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2315611143 -0.1671429883 -0.3337992084 + 2 C 0.0243485671 0.4006690946 0.3878441904 + 3 N -1.1101869483 -0.5132710990 0.2938621584 + 4 H 2.1039942429 0.4712450929 -0.2079227564 + 5 H 1.0347661278 -0.2648934352 -1.4027558597 + 6 H 1.4687984579 -1.1552990618 0.0609796612 + 7 H -0.2033290269 1.3999625967 0.0018359716 + 8 H 0.2814706545 0.5390142822 1.4422320715 + 9 H -1.9973411983 -0.0360510500 0.2621398867 + 10 H -1.0300851380 -1.1258358993 -0.5040583748 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3190193984 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516754 + N ( 3) 2.448989 1.459894 + H ( 4) 1.088358 2.164450 3.398826 + H ( 5) 1.091307 2.161057 2.746093 1.764306 + H ( 6) 1.090222 2.148095 2.667883 1.766756 1.767407 + H ( 7) 2.151135 1.095184 2.137319 2.496048 2.505495 3.054320 + H ( 8) 2.134389 1.094068 2.088724 2.459511 3.050849 2.487630 + H ( 9) 3.286052 2.072138 1.007863 4.159238 3.466687 3.647918 + H ( 10) 2.462341 2.058528 1.009123 3.529988 2.410911 2.562139 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746712 + H ( 9) 2.312655 2.629886 + H ( 10) 2.705386 2.877490 1.646291 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000002 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 6.92E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1023570139 3.50E-02 + 2 -134.9355042314 1.34E-02 + 3 -135.0985250368 3.97E-03 + 4 -135.1196346103 2.90E-03 + 5 -135.1499127511 2.66E-04 + 6 -135.1501625994 6.19E-05 + 7 -135.1501782418 1.16E-05 + 8 -135.1501788176 2.38E-06 + 9 -135.1501788397 7.72E-07 + 10 -135.1501788422 2.20E-07 + 11 -135.1501788424 2.93E-08 + 12 -135.1501788423 4.28E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 26.49 s + SCF energy in the final basis set = -135.1501788423 + Total energy in the final basis set = -135.1501788423 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.982 -0.825 -0.691 -0.560 -0.525 + -0.501 -0.436 -0.417 -0.412 -0.296 + -- Virtual -- + 0.070 0.101 0.109 0.134 0.148 0.155 0.172 0.228 + 0.247 0.291 0.310 0.353 0.370 0.388 0.452 0.459 + 0.470 0.489 0.495 0.506 0.523 0.535 0.560 0.575 + 0.598 0.608 0.658 0.660 0.708 0.821 0.831 0.868 + 0.908 0.953 0.993 1.012 1.021 1.067 1.083 1.099 + 1.121 1.140 1.168 1.172 1.200 1.218 1.271 1.296 + 1.316 1.334 1.358 1.374 1.421 1.433 1.459 1.528 + 1.550 1.569 1.601 1.639 1.700 1.757 1.828 1.855 + 2.218 2.293 2.314 2.344 2.427 2.436 2.488 2.560 + 2.583 2.624 2.663 2.730 2.802 2.804 2.830 2.849 + 2.889 2.909 2.951 2.999 3.014 3.037 3.063 3.083 + 3.097 3.107 3.147 3.159 3.231 3.252 3.268 3.310 + 3.325 3.356 3.372 3.391 3.414 3.443 3.464 3.491 + 3.508 3.542 3.554 3.589 3.647 3.672 3.715 3.739 + 3.771 3.782 3.815 3.840 3.864 3.871 3.898 3.942 + 3.953 3.976 4.013 4.025 4.051 4.081 4.103 4.120 + 4.154 4.184 4.219 4.246 4.264 4.269 4.320 4.387 + 4.403 4.485 4.487 4.635 4.696 4.758 4.797 4.804 + 4.829 4.841 4.869 4.939 4.980 5.034 5.123 5.163 + 5.218 5.279 5.293 5.306 5.330 5.365 5.393 5.472 + 5.479 5.539 5.685 5.741 5.770 5.784 5.838 5.922 + 5.987 6.114 6.160 6.714 11.963 13.005 13.506 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.982 -0.825 -0.691 -0.560 -0.525 + -0.501 -0.436 -0.417 -0.412 -0.296 + -- Virtual -- + 0.070 0.101 0.109 0.134 0.148 0.155 0.172 0.228 + 0.247 0.291 0.310 0.353 0.370 0.388 0.452 0.459 + 0.470 0.489 0.495 0.506 0.523 0.535 0.560 0.575 + 0.598 0.608 0.658 0.660 0.708 0.821 0.831 0.868 + 0.908 0.953 0.993 1.012 1.021 1.067 1.083 1.099 + 1.121 1.140 1.168 1.172 1.200 1.218 1.271 1.296 + 1.316 1.334 1.358 1.374 1.421 1.433 1.459 1.528 + 1.550 1.569 1.601 1.639 1.700 1.757 1.828 1.855 + 2.218 2.293 2.314 2.344 2.427 2.436 2.488 2.560 + 2.583 2.624 2.663 2.730 2.802 2.804 2.830 2.849 + 2.889 2.909 2.951 2.999 3.014 3.037 3.063 3.083 + 3.097 3.107 3.147 3.159 3.231 3.252 3.268 3.310 + 3.325 3.356 3.372 3.391 3.414 3.443 3.464 3.491 + 3.508 3.542 3.554 3.589 3.647 3.672 3.715 3.739 + 3.771 3.782 3.815 3.840 3.864 3.871 3.898 3.942 + 3.953 3.976 4.013 4.025 4.051 4.081 4.103 4.120 + 4.154 4.184 4.219 4.246 4.264 4.269 4.320 4.387 + 4.403 4.485 4.487 4.635 4.696 4.758 4.797 4.804 + 4.829 4.841 4.869 4.939 4.980 5.034 5.123 5.163 + 5.218 5.279 5.293 5.306 5.330 5.365 5.393 5.472 + 5.479 5.539 5.685 5.741 5.770 5.784 5.838 5.922 + 5.987 6.114 6.160 6.714 11.963 13.005 13.506 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.345545 0.000000 + 2 C -0.084785 0.000000 + 3 N -0.430197 0.000000 + 4 H 0.107286 0.000000 + 5 H 0.101820 0.000000 + 6 H 0.120699 0.000000 + 7 H 0.085414 0.000000 + 8 H 0.096240 0.000000 + 9 H 0.175100 0.000000 + 10 H 0.173969 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0451 Y 0.6588 Z -1.0068 + Tot 1.2040 + Quadrupole Moments (Debye-Ang) + XX -19.3936 XY -0.8594 YY -21.2425 + XZ 1.3981 YZ 1.7603 ZZ -21.7074 + Octopole Moments (Debye-Ang^2) + XXX -11.6572 XXY 3.7437 XYY -1.4138 + YYY 5.0264 XXZ -2.1899 XYZ -2.2671 + YYZ -3.5902 XZZ -1.1952 YZZ 2.3596 + ZZZ -5.8822 + Hexadecapole Moments (Debye-Ang^3) + XXXX -151.7148 XXXY -6.4891 XXYY -37.8505 + XYYY -7.3041 YYYY -59.7017 XXXZ 16.3019 + XXYZ 0.9335 XYYZ 8.0587 YYYZ -2.4187 + XXZZ -39.1475 XYZZ -2.9945 YYZZ -20.2207 + XZZZ 16.9685 YZZZ -2.2575 ZZZZ -52.7565 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004222 -0.0000040 -0.0018750 -0.0000325 0.0000783 -0.0000546 + 2 0.0002318 -0.0025720 0.0035329 -0.0000017 -0.0001394 0.0000236 + 3 0.0002739 -0.0026172 -0.0039383 -0.0000721 -0.0000311 0.0001117 + 7 8 9 10 + 1 -0.0001468 0.0003748 0.0003719 0.0017101 + 2 0.0011349 0.0003122 -0.0002573 -0.0022649 + 3 0.0024087 0.0002896 0.0010520 0.0025229 + Max gradient component = 3.938E-03 + RMS gradient = 1.511E-03 + Gradient time: CPU 6.01 s wall 6.65 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2315611143 -0.1671429883 -0.3337992084 + 2 C 0.0243485671 0.4006690946 0.3878441904 + 3 N -1.1101869483 -0.5132710990 0.2938621584 + 4 H 2.1039942429 0.4712450929 -0.2079227564 + 5 H 1.0347661278 -0.2648934352 -1.4027558597 + 6 H 1.4687984579 -1.1552990618 0.0609796612 + 7 H -0.2033290269 1.3999625967 0.0018359716 + 8 H 0.2814706545 0.5390142822 1.4422320715 + 9 H -1.9973411983 -0.0360510500 0.2621398867 + 10 H -1.0300851380 -1.1258358993 -0.5040583748 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150178842 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 100.000 100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014584 0.045122 0.074476 0.081037 0.083046 0.083822 + 0.110138 0.134736 0.159804 0.159988 0.160000 0.162076 + 0.165548 0.236073 0.328353 0.341767 0.345315 0.346382 + 0.348678 0.350331 0.386052 0.457422 0.462294 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00006999 + Step Taken. Stepsize is 0.058099 + + Maximum Tolerance Cnvgd? + Gradient 0.000807 0.000300 NO + Displacement 0.029797 0.001200 NO + Energy change -0.000078 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.049887 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2312505076 -0.1671917470 -0.3343397151 + 2 C 0.0249189707 0.3994091592 0.3929572041 + 3 N -1.1125530486 -0.5141310064 0.3017931439 + 4 H 2.1032847755 0.4721693153 -0.2102971332 + 5 H 1.0290758138 -0.2627718460 -1.4023429635 + 6 H 1.4723190368 -1.1558274854 0.0573056546 + 7 H -0.2069321765 1.3952139788 0.0022149823 + 8 H 0.2840195838 0.5370419978 1.4458064964 + 9 H -1.9947742909 -0.0286648612 0.2437411060 + 10 H -1.0266123192 -1.1268499723 -0.4964810351 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2740345316 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518299 + N ( 3) 2.453252 1.461749 + H ( 4) 1.088399 2.165367 3.402446 + H ( 5) 1.091165 2.160999 2.748424 1.764947 + H ( 6) 1.090367 2.150904 2.674530 1.766381 1.767650 + H ( 7) 2.150058 1.094560 2.134360 2.496853 2.499883 3.054625 + H ( 8) 2.135910 1.092963 2.089054 2.461019 3.050699 2.491144 + H ( 9) 3.280336 2.069945 1.008644 4.153441 3.450807 3.650478 + H ( 10) 2.458694 2.055793 1.009976 3.526332 2.406880 2.559722 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749700 + H ( 9) 2.298292 2.637781 + H ( 10) 2.698403 2.873808 1.640511 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000002 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 6.89E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0989703556 3.50E-02 + 2 -134.9352418662 1.34E-02 + 3 -135.0986226727 3.97E-03 + 4 -135.1197261554 2.90E-03 + 5 -135.1499524767 2.69E-04 + 6 -135.1502085143 6.19E-05 + 7 -135.1502241812 1.16E-05 + 8 -135.1502247597 2.41E-06 + 9 -135.1502247823 7.82E-07 + 10 -135.1502247848 2.22E-07 + 11 -135.1502247850 2.92E-08 + 12 -135.1502247849 4.24E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.35 s wall 25.69 s + SCF energy in the final basis set = -135.1502247849 + Total energy in the final basis set = -135.1502247849 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.982 -0.825 -0.691 -0.559 -0.525 + -0.500 -0.437 -0.417 -0.412 -0.297 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.155 0.172 0.228 + 0.247 0.291 0.310 0.352 0.369 0.387 0.452 0.459 + 0.470 0.487 0.495 0.506 0.523 0.535 0.559 0.575 + 0.598 0.608 0.657 0.659 0.708 0.819 0.830 0.869 + 0.908 0.953 0.993 1.013 1.022 1.066 1.082 1.100 + 1.121 1.140 1.167 1.171 1.203 1.219 1.271 1.296 + 1.314 1.332 1.356 1.375 1.421 1.432 1.459 1.529 + 1.549 1.568 1.601 1.639 1.698 1.757 1.827 1.855 + 2.216 2.293 2.310 2.343 2.426 2.435 2.486 2.562 + 2.584 2.624 2.662 2.729 2.802 2.804 2.830 2.847 + 2.890 2.907 2.951 2.997 3.013 3.036 3.066 3.085 + 3.097 3.106 3.146 3.159 3.230 3.251 3.269 3.308 + 3.325 3.353 3.373 3.394 3.413 3.441 3.465 3.488 + 3.509 3.538 3.556 3.584 3.645 3.675 3.711 3.736 + 3.772 3.781 3.816 3.842 3.863 3.871 3.896 3.941 + 3.952 3.977 4.014 4.023 4.051 4.079 4.101 4.115 + 4.153 4.183 4.215 4.244 4.264 4.270 4.321 4.387 + 4.401 4.483 4.489 4.638 4.700 4.757 4.797 4.802 + 4.831 4.838 4.870 4.939 4.980 5.035 5.127 5.167 + 5.217 5.279 5.293 5.305 5.328 5.365 5.390 5.471 + 5.477 5.540 5.679 5.737 5.768 5.785 5.836 5.917 + 5.982 6.106 6.159 6.717 11.951 12.978 13.497 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.982 -0.825 -0.691 -0.559 -0.525 + -0.500 -0.437 -0.417 -0.412 -0.297 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.155 0.172 0.228 + 0.247 0.291 0.310 0.352 0.369 0.387 0.452 0.459 + 0.470 0.487 0.495 0.506 0.523 0.535 0.559 0.575 + 0.598 0.608 0.657 0.659 0.708 0.819 0.830 0.869 + 0.908 0.953 0.993 1.013 1.022 1.066 1.082 1.100 + 1.121 1.140 1.167 1.171 1.203 1.219 1.271 1.296 + 1.314 1.332 1.356 1.375 1.421 1.432 1.459 1.529 + 1.549 1.568 1.601 1.639 1.698 1.757 1.827 1.855 + 2.216 2.293 2.310 2.343 2.426 2.435 2.486 2.562 + 2.584 2.624 2.662 2.729 2.802 2.804 2.830 2.847 + 2.890 2.907 2.951 2.997 3.013 3.036 3.066 3.085 + 3.097 3.106 3.146 3.159 3.230 3.251 3.269 3.308 + 3.325 3.353 3.373 3.394 3.413 3.441 3.465 3.488 + 3.509 3.538 3.556 3.584 3.645 3.675 3.711 3.736 + 3.772 3.781 3.816 3.842 3.863 3.871 3.896 3.941 + 3.952 3.977 4.014 4.023 4.051 4.079 4.101 4.115 + 4.153 4.183 4.215 4.244 4.264 4.270 4.321 4.387 + 4.401 4.483 4.489 4.638 4.700 4.757 4.797 4.802 + 4.831 4.838 4.870 4.939 4.980 5.035 5.127 5.167 + 5.217 5.279 5.293 5.305 5.328 5.365 5.390 5.471 + 5.477 5.540 5.679 5.737 5.768 5.785 5.836 5.917 + 5.982 6.106 6.159 6.717 11.951 12.978 13.497 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.345281 0.000000 + 2 C -0.086617 0.000000 + 3 N -0.427076 0.000000 + 4 H 0.107412 0.000000 + 5 H 0.101733 0.000000 + 6 H 0.120769 0.000000 + 7 H 0.085993 0.000000 + 8 H 0.096825 0.000000 + 9 H 0.173619 0.000000 + 10 H 0.172622 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0190 Y 0.6745 Z -1.0407 + Tot 1.2403 + Quadrupole Moments (Debye-Ang) + XX -19.4581 XY -0.9097 YY -21.2400 + XZ 1.4913 YZ 1.7530 ZZ -21.7401 + Octopole Moments (Debye-Ang^2) + XXX -11.4420 XXY 3.8485 XYY -1.3756 + YYY 5.0647 XXZ -2.4259 XYZ -2.2788 + YYZ -3.6508 XZZ -1.1049 YZZ 2.4125 + ZZZ -6.0639 + Hexadecapole Moments (Debye-Ang^3) + XXXX -152.1873 XXXY -6.7045 XXYY -37.8868 + XYYY -7.3647 YYYY -59.6246 XXXZ 16.8028 + XXYZ 0.9787 XYYZ 8.0990 YYYZ -2.3930 + XXZZ -39.3597 XYZZ -3.0403 YYZZ -20.2891 + XZZZ 17.1781 YZZZ -2.1864 ZZZZ -53.0281 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001681 0.0000017 -0.0015904 -0.0000163 -0.0000396 0.0000813 + 2 0.0000475 -0.0016589 0.0032339 -0.0000098 -0.0001031 -0.0000437 + 3 -0.0002167 -0.0013496 -0.0026373 0.0000022 0.0000287 0.0000757 + 7 8 9 10 + 1 -0.0004339 0.0002551 0.0001225 0.0014514 + 2 0.0006577 -0.0000666 -0.0000939 -0.0019631 + 3 0.0018217 -0.0001006 0.0004367 0.0019390 + Max gradient component = 3.234E-03 + RMS gradient = 1.134E-03 + Gradient time: CPU 6.14 s wall 6.51 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2312505076 -0.1671917470 -0.3343397151 + 2 C 0.0249189707 0.3994091592 0.3929572041 + 3 N -1.1125530486 -0.5141310064 0.3017931439 + 4 H 2.1032847755 0.4721693153 -0.2102971332 + 5 H 1.0290758138 -0.2627718460 -1.4023429635 + 6 H 1.4723190368 -1.1558274854 0.0573056546 + 7 H -0.2069321765 1.3952139788 0.0022149823 + 8 H 0.2840195838 0.5370419978 1.4458064964 + 9 H -1.9947742909 -0.0286648612 0.2437411060 + 10 H -1.0266123192 -1.1268499723 -0.4964810351 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150224785 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 100.000 100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012271 0.045208 0.067745 0.079832 0.083065 0.083832 + 0.099795 0.134580 0.159842 0.159996 0.160186 0.162857 + 0.165301 0.233635 0.328674 0.341003 0.344086 0.346378 + 0.348664 0.350175 0.392588 0.456961 0.461817 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002337 + Step Taken. Stepsize is 0.030940 + + Maximum Tolerance Cnvgd? + Gradient 0.000613 0.000300 NO + Displacement 0.015004 0.001200 NO + Energy change -0.000046 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.021519 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2313776472 -0.1672627081 -0.3348745841 + 2 C 0.0259036631 0.3990564788 0.3938398252 + 3 N -1.1133085743 -0.5158167696 0.3066726569 + 4 H 2.1036059760 0.4719418146 -0.2112298721 + 5 H 1.0280729627 -0.2621667564 -1.4026686455 + 6 H 1.4726591995 -1.1560555070 0.0561296580 + 7 H -0.2103319584 1.3938473710 0.0038333361 + 8 H 0.2845634777 0.5369270127 1.4464805850 + 9 H -1.9926598696 -0.0257181299 0.2360726723 + 10 H -1.0258856707 -1.1263552732 -0.4938978913 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2443482453 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518193 + N ( 3) 2.455733 1.463692 + H ( 4) 1.088418 2.165241 3.404766 + H ( 5) 1.091111 2.160787 2.751672 1.764997 + H ( 6) 1.090327 2.150703 2.675800 1.766338 1.767707 + H ( 7) 2.151817 1.094313 2.133986 2.500094 2.500855 3.055683 + H ( 8) 2.136719 1.092687 2.088415 2.461939 3.051067 2.492155 + H ( 9) 3.277260 2.068797 1.009178 4.150559 3.444736 3.649449 + H ( 10) 2.457719 2.054561 1.010600 3.525361 2.406539 2.558542 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749418 + H ( 9) 2.290370 2.639584 + H ( 10) 2.695234 2.872082 1.636738 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 6.90E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0967938500 3.50E-02 + 2 -134.9349853075 1.34E-02 + 3 -135.0986186454 3.97E-03 + 4 -135.1197424506 2.90E-03 + 5 -135.1499624666 2.71E-04 + 6 -135.1502229280 6.21E-05 + 7 -135.1502386703 1.16E-05 + 8 -135.1502392543 2.44E-06 + 9 -135.1502392774 7.93E-07 + 10 -135.1502392800 2.22E-07 + 11 -135.1502392802 2.92E-08 + 12 -135.1502392801 4.26E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.29 s wall 25.61 s + SCF energy in the final basis set = -135.1502392801 + Total energy in the final basis set = -135.1502392801 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.825 -0.691 -0.559 -0.525 + -0.500 -0.437 -0.417 -0.412 -0.298 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.155 0.172 0.228 + 0.247 0.290 0.310 0.352 0.369 0.386 0.451 0.459 + 0.470 0.487 0.494 0.505 0.523 0.535 0.559 0.575 + 0.598 0.608 0.656 0.658 0.708 0.818 0.830 0.870 + 0.908 0.954 0.993 1.013 1.023 1.065 1.081 1.100 + 1.121 1.139 1.167 1.171 1.204 1.220 1.271 1.295 + 1.314 1.331 1.355 1.375 1.421 1.431 1.458 1.529 + 1.549 1.568 1.600 1.639 1.696 1.757 1.826 1.855 + 2.215 2.294 2.307 2.343 2.425 2.434 2.486 2.561 + 2.586 2.624 2.661 2.728 2.801 2.804 2.829 2.846 + 2.890 2.906 2.951 2.997 3.013 3.035 3.067 3.085 + 3.097 3.106 3.146 3.160 3.230 3.251 3.270 3.307 + 3.325 3.351 3.373 3.396 3.413 3.439 3.465 3.487 + 3.509 3.536 3.556 3.582 3.644 3.676 3.708 3.734 + 3.772 3.780 3.816 3.841 3.861 3.871 3.894 3.941 + 3.953 3.978 4.014 4.023 4.051 4.078 4.099 4.111 + 4.152 4.182 4.213 4.243 4.265 4.271 4.322 4.384 + 4.402 4.481 4.490 4.639 4.702 4.757 4.797 4.802 + 4.831 4.837 4.872 4.939 4.979 5.035 5.129 5.169 + 5.216 5.278 5.292 5.305 5.328 5.364 5.388 5.469 + 5.477 5.540 5.675 5.734 5.767 5.785 5.835 5.914 + 5.978 6.100 6.157 6.720 11.941 12.952 13.497 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.825 -0.691 -0.559 -0.525 + -0.500 -0.437 -0.417 -0.412 -0.298 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.155 0.172 0.228 + 0.247 0.290 0.310 0.352 0.369 0.386 0.451 0.459 + 0.470 0.487 0.494 0.505 0.523 0.535 0.559 0.575 + 0.598 0.608 0.656 0.658 0.708 0.818 0.830 0.870 + 0.908 0.954 0.993 1.013 1.023 1.065 1.081 1.100 + 1.121 1.139 1.167 1.171 1.204 1.220 1.271 1.295 + 1.314 1.331 1.355 1.375 1.421 1.431 1.458 1.529 + 1.549 1.568 1.600 1.639 1.696 1.757 1.826 1.855 + 2.215 2.294 2.307 2.343 2.425 2.434 2.486 2.561 + 2.586 2.624 2.661 2.728 2.801 2.804 2.829 2.846 + 2.890 2.906 2.951 2.997 3.013 3.035 3.067 3.085 + 3.097 3.106 3.146 3.160 3.230 3.251 3.270 3.307 + 3.325 3.351 3.373 3.396 3.413 3.439 3.465 3.487 + 3.509 3.536 3.556 3.582 3.644 3.676 3.708 3.734 + 3.772 3.780 3.816 3.841 3.861 3.871 3.894 3.941 + 3.953 3.978 4.014 4.023 4.051 4.078 4.099 4.111 + 4.152 4.182 4.213 4.243 4.265 4.271 4.322 4.384 + 4.402 4.481 4.490 4.639 4.702 4.757 4.797 4.802 + 4.831 4.837 4.872 4.939 4.979 5.035 5.129 5.169 + 5.216 5.278 5.292 5.305 5.328 5.364 5.388 5.469 + 5.477 5.540 5.675 5.734 5.767 5.785 5.835 5.914 + 5.978 6.100 6.157 6.720 11.941 12.952 13.497 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.344974 0.000000 + 2 C -0.087927 0.000000 + 3 N -0.425164 0.000000 + 4 H 0.107481 0.000000 + 5 H 0.101680 0.000000 + 6 H 0.120901 0.000000 + 7 H 0.086428 0.000000 + 8 H 0.097254 0.000000 + 9 H 0.172617 0.000000 + 10 H 0.171703 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0051 Y 0.6871 Z -1.0592 + Tot 1.2625 + Quadrupole Moments (Debye-Ang) + XX -19.4889 XY -0.9384 YY -21.2456 + XZ 1.5346 YZ 1.7560 ZZ -21.7559 + Octopole Moments (Debye-Ang^2) + XXX -11.3309 XXY 3.9030 XYY -1.3561 + YYY 5.1222 XXZ -2.5395 XYZ -2.2880 + YYZ -3.6738 XZZ -1.0686 YZZ 2.4449 + ZZZ -6.1525 + Hexadecapole Moments (Debye-Ang^3) + XXXX -152.4513 XXXY -6.8168 XXYY -37.9219 + XYYY -7.4363 YYYY -59.6568 XXXZ 17.0626 + XXYZ 1.0068 XYYZ 8.1303 YYYZ -2.3522 + XXZZ -39.4499 XYZZ -3.0733 YYZZ -20.3328 + XZZZ 17.3001 YZZZ -2.1272 ZZZZ -53.1533 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002713 0.0008019 -0.0017446 -0.0000192 -0.0000592 0.0000819 + 2 -0.0000962 -0.0011975 0.0027589 -0.0000038 -0.0000763 -0.0000289 + 3 -0.0002365 -0.0016894 -0.0015893 0.0000178 0.0000568 0.0000664 + 7 8 9 10 + 1 -0.0006832 0.0000222 0.0000150 0.0013138 + 2 0.0005688 -0.0001394 0.0000114 -0.0017969 + 3 0.0019246 -0.0001505 0.0000493 0.0015508 + Max gradient component = 2.759E-03 + RMS gradient = 1.003E-03 + Gradient time: CPU 6.08 s wall 6.53 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2313776472 -0.1672627081 -0.3348745841 + 2 C 0.0259036631 0.3990564788 0.3938398252 + 3 N -1.1133085743 -0.5158167696 0.3066726569 + 4 H 2.1036059760 0.4719418146 -0.2112298721 + 5 H 1.0280729627 -0.2621667564 -1.4026686455 + 6 H 1.4726591995 -1.1560555070 0.0561296580 + 7 H -0.2103319584 1.3938473710 0.0038333361 + 8 H 0.2845634777 0.5369270127 1.4464805850 + 9 H -1.9926598696 -0.0257181299 0.2360726723 + 10 H -1.0258856707 -1.1263552732 -0.4938978913 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150239280 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 100.000 100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012940 0.042924 0.052070 0.079501 0.083026 0.083837 + 0.100890 0.134659 0.159836 0.159996 0.160387 0.161859 + 0.165367 0.235128 0.331564 0.341395 0.345592 0.346402 + 0.348711 0.350063 0.379555 0.457471 0.462875 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000442 + Step Taken. Stepsize is 0.009949 + + Maximum Tolerance Cnvgd? + Gradient 0.000297 0.000300 YES + Displacement 0.005185 0.001200 NO + Energy change -0.000014 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006562 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2313549848 -0.1671778034 -0.3350891420 + 2 C 0.0262970591 0.3992357895 0.3929951399 + 3 N -1.1130617513 -0.5168629034 0.3079591496 + 4 H 2.1041129342 0.4712364843 -0.2109530867 + 5 H 1.0291266566 -0.2619921200 -1.4031232296 + 6 H 1.4712896765 -1.1561328596 0.0561702928 + 7 H -0.2115527890 1.3943504396 0.0047574568 + 8 H 0.2845271059 0.5376238331 1.4458550493 + 9 H -1.9920587245 -0.0259888800 0.2358104246 + 10 H -1.0260382992 -1.1258944473 -0.4940243142 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2390297548 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517595 + N ( 3) 2.456029 1.464447 + H ( 4) 1.088434 2.165007 3.405264 + H ( 5) 1.091138 2.160771 2.753495 1.764792 + H ( 6) 1.090268 2.149564 2.674123 1.766395 1.767635 + H ( 7) 2.153102 1.094328 2.134804 2.502195 2.502975 3.056071 + H ( 8) 2.136584 1.092862 2.088062 2.461770 3.051310 2.491674 + H ( 9) 3.276623 2.068643 1.009355 4.150356 3.445194 3.647503 + H ( 10) 2.457686 2.054321 1.010777 3.525451 2.407590 2.557396 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.748382 + H ( 9) 2.289312 2.639074 + H ( 10) 2.695145 2.871934 1.635740 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 6.91E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0963978775 3.50E-02 + 2 -134.9348792715 1.34E-02 + 3 -135.0985814295 3.97E-03 + 4 -135.1197293552 2.90E-03 + 5 -135.1499639267 2.71E-04 + 6 -135.1502255792 6.22E-05 + 7 -135.1502413720 1.17E-05 + 8 -135.1502419590 2.45E-06 + 9 -135.1502419823 7.97E-07 + 10 -135.1502419850 2.22E-07 + 11 -135.1502419852 2.92E-08 + 12 -135.1502419851 4.28E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.32 s wall 25.67 s + SCF energy in the final basis set = -135.1502419851 + Total energy in the final basis set = -135.1502419851 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.691 -0.559 -0.525 + -0.500 -0.437 -0.417 -0.412 -0.298 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.155 0.172 0.228 + 0.247 0.290 0.310 0.352 0.369 0.386 0.451 0.460 + 0.470 0.486 0.494 0.505 0.523 0.535 0.559 0.575 + 0.599 0.608 0.655 0.658 0.708 0.818 0.830 0.870 + 0.908 0.954 0.993 1.013 1.023 1.065 1.081 1.100 + 1.121 1.139 1.167 1.171 1.203 1.219 1.271 1.295 + 1.314 1.331 1.355 1.375 1.421 1.431 1.458 1.529 + 1.549 1.568 1.600 1.639 1.696 1.757 1.826 1.855 + 2.215 2.294 2.306 2.343 2.424 2.434 2.486 2.561 + 2.586 2.624 2.661 2.728 2.800 2.804 2.829 2.845 + 2.890 2.906 2.951 2.997 3.012 3.034 3.067 3.085 + 3.097 3.106 3.146 3.161 3.230 3.251 3.270 3.307 + 3.325 3.350 3.373 3.396 3.413 3.438 3.465 3.487 + 3.509 3.536 3.556 3.581 3.643 3.675 3.708 3.733 + 3.772 3.780 3.816 3.840 3.861 3.871 3.894 3.941 + 3.954 3.978 4.014 4.023 4.051 4.078 4.099 4.111 + 4.152 4.182 4.213 4.243 4.265 4.271 4.322 4.383 + 4.402 4.480 4.490 4.639 4.702 4.757 4.797 4.802 + 4.831 4.837 4.872 4.940 4.979 5.035 5.129 5.168 + 5.216 5.278 5.292 5.305 5.328 5.363 5.388 5.469 + 5.477 5.540 5.673 5.733 5.767 5.785 5.836 5.914 + 5.978 6.099 6.156 6.721 11.938 12.942 13.500 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.691 -0.559 -0.525 + -0.500 -0.437 -0.417 -0.412 -0.298 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.155 0.172 0.228 + 0.247 0.290 0.310 0.352 0.369 0.386 0.451 0.460 + 0.470 0.486 0.494 0.505 0.523 0.535 0.559 0.575 + 0.599 0.608 0.655 0.658 0.708 0.818 0.830 0.870 + 0.908 0.954 0.993 1.013 1.023 1.065 1.081 1.100 + 1.121 1.139 1.167 1.171 1.203 1.219 1.271 1.295 + 1.314 1.331 1.355 1.375 1.421 1.431 1.458 1.529 + 1.549 1.568 1.600 1.639 1.696 1.757 1.826 1.855 + 2.215 2.294 2.306 2.343 2.424 2.434 2.486 2.561 + 2.586 2.624 2.661 2.728 2.800 2.804 2.829 2.845 + 2.890 2.906 2.951 2.997 3.012 3.034 3.067 3.085 + 3.097 3.106 3.146 3.161 3.230 3.251 3.270 3.307 + 3.325 3.350 3.373 3.396 3.413 3.438 3.465 3.487 + 3.509 3.536 3.556 3.581 3.643 3.675 3.708 3.733 + 3.772 3.780 3.816 3.840 3.861 3.871 3.894 3.941 + 3.954 3.978 4.014 4.023 4.051 4.078 4.099 4.111 + 4.152 4.182 4.213 4.243 4.265 4.271 4.322 4.383 + 4.402 4.480 4.490 4.639 4.702 4.757 4.797 4.802 + 4.831 4.837 4.872 4.940 4.979 5.035 5.129 5.168 + 5.216 5.278 5.292 5.305 5.328 5.363 5.388 5.469 + 5.477 5.540 5.673 5.733 5.767 5.785 5.836 5.914 + 5.978 6.099 6.156 6.721 11.938 12.942 13.500 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.344903 0.000000 + 2 C -0.088253 0.000000 + 3 N -0.424652 0.000000 + 4 H 0.107505 0.000000 + 5 H 0.101690 0.000000 + 6 H 0.120948 0.000000 + 7 H 0.086567 0.000000 + 8 H 0.097319 0.000000 + 9 H 0.172327 0.000000 + 10 H 0.171452 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0032 Y 0.6913 Z -1.0629 + Tot 1.2680 + Quadrupole Moments (Debye-Ang) + XX -19.4909 XY -0.9433 YY -21.2502 + XZ 1.5387 YZ 1.7602 ZZ -21.7592 + Octopole Moments (Debye-Ang^2) + XXX -11.3156 XXY 3.9110 XYY -1.3530 + YYY 5.1499 XXZ -2.5531 XYZ -2.2904 + YYZ -3.6738 XZZ -1.0659 YZZ 2.4534 + ZZZ -6.1665 + Hexadecapole Moments (Debye-Ang^3) + XXXX -152.4584 XXXY -6.8366 XXYY -37.9363 + XYYY -7.4727 YYYY -59.7069 XXXZ 17.1024 + XXYZ 1.0147 XYYZ 8.1411 YYYZ -2.3284 + XXZZ -39.4487 XYZZ -3.0854 YYZZ -20.3468 + XZZZ 17.3271 YZZZ -2.1046 ZZZZ -53.1675 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001108 0.0012767 -0.0018668 -0.0000090 -0.0000233 0.0000333 + 2 -0.0000852 -0.0011957 0.0024838 -0.0000034 -0.0000728 -0.0000002 + 3 -0.0000658 -0.0023151 -0.0012376 -0.0000043 0.0000444 0.0000735 + 7 8 9 10 + 1 -0.0007268 -0.0000616 -0.0000258 0.0012926 + 2 0.0006571 -0.0000719 0.0000452 -0.0017570 + 3 0.0021538 -0.0000560 -0.0000531 0.0014602 + Max gradient component = 2.484E-03 + RMS gradient = 1.035E-03 + Gradient time: CPU 6.14 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2313549848 -0.1671778034 -0.3350891420 + 2 C 0.0262970591 0.3992357895 0.3929951399 + 3 N -1.1130617513 -0.5168629034 0.3079591496 + 4 H 2.1041129342 0.4712364843 -0.2109530867 + 5 H 1.0291266566 -0.2619921200 -1.4031232296 + 6 H 1.4712896765 -1.1561328596 0.0561702928 + 7 H -0.2115527890 1.3943504396 0.0047574568 + 8 H 0.2845271059 0.5376238331 1.4458550493 + 9 H -1.9920587245 -0.0259888800 0.2358104246 + 10 H -1.0260382992 -1.1258944473 -0.4940243142 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150241985 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 100.000 100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013498 0.030694 0.056109 0.079509 0.082966 0.083817 + 0.103449 0.134659 0.158003 0.159918 0.160013 0.160955 + 0.165372 0.235185 0.327725 0.341606 0.344982 0.346368 + 0.348700 0.350085 0.370070 0.457241 0.462120 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.004435 + + Maximum Tolerance Cnvgd? + Gradient 0.000116 0.000300 YES + Displacement 0.002157 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004504 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2312354540 -0.1670878738 -0.3351502054 + 2 C 0.0262748961 0.3994287125 0.3924292694 + 3 N -1.1127702463 -0.5172376429 0.3081308883 + 4 H 2.1043938556 0.4706573781 -0.2103357828 + 5 H 1.0299494909 -0.2616148258 -1.4034167429 + 6 H 1.4701463459 -1.1563021285 0.0560517471 + 7 H -0.2118178090 1.3948011209 0.0048727482 + 8 H 0.2845840474 0.5382430069 1.4453536703 + 9 H -1.9919592085 -0.0266123900 0.2366106882 + 10 H -1.0260399729 -1.1258778245 -0.4941885399 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2414709894 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517314 + N ( 3) 2.455764 1.464516 + H ( 4) 1.088441 2.164943 3.405127 + H ( 5) 1.091167 2.160880 2.754267 1.764680 + H ( 6) 1.090258 2.149003 2.672715 1.766417 1.767565 + H ( 7) 2.153489 1.094374 2.135316 2.503037 2.503793 3.056101 + H ( 8) 2.136313 1.092997 2.088041 2.461216 3.051366 2.491425 + H ( 9) 3.276527 2.068589 1.009357 4.150560 3.446280 3.646228 + H ( 10) 2.457613 2.054268 1.010783 3.525495 2.408472 2.556293 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.747882 + H ( 9) 2.289765 2.638706 + H ( 10) 2.695523 2.872082 1.635681 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000002 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 6.91E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0965638836 3.50E-02 + 2 -134.9348591481 1.34E-02 + 3 -135.0985615237 3.97E-03 + 4 -135.1197214789 2.90E-03 + 5 -135.1499644674 2.71E-04 + 6 -135.1502260542 6.22E-05 + 7 -135.1502418632 1.17E-05 + 8 -135.1502424511 2.45E-06 + 9 -135.1502424744 7.97E-07 + 10 -135.1502424771 2.22E-07 + 11 -135.1502424773 2.92E-08 + 12 -135.1502424772 4.28E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.21 s wall 25.50 s + SCF energy in the final basis set = -135.1502424772 + Total energy in the final basis set = -135.1502424772 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.825 -0.691 -0.559 -0.525 + -0.500 -0.437 -0.417 -0.412 -0.298 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.155 0.172 0.228 + 0.247 0.290 0.310 0.353 0.368 0.386 0.451 0.460 + 0.470 0.486 0.494 0.505 0.523 0.535 0.559 0.575 + 0.599 0.608 0.655 0.658 0.708 0.818 0.830 0.870 + 0.908 0.954 0.993 1.013 1.023 1.065 1.081 1.100 + 1.121 1.139 1.167 1.171 1.203 1.219 1.271 1.295 + 1.315 1.331 1.355 1.375 1.421 1.431 1.458 1.529 + 1.549 1.567 1.600 1.640 1.696 1.756 1.826 1.855 + 2.215 2.294 2.306 2.343 2.424 2.434 2.486 2.561 + 2.587 2.624 2.662 2.729 2.800 2.805 2.829 2.845 + 2.890 2.906 2.951 2.997 3.012 3.034 3.067 3.085 + 3.097 3.106 3.146 3.161 3.230 3.251 3.270 3.307 + 3.325 3.350 3.373 3.397 3.413 3.438 3.465 3.487 + 3.509 3.536 3.556 3.581 3.643 3.675 3.708 3.734 + 3.772 3.780 3.816 3.840 3.860 3.871 3.893 3.941 + 3.955 3.978 4.014 4.023 4.051 4.077 4.099 4.111 + 4.152 4.182 4.213 4.243 4.265 4.272 4.322 4.383 + 4.402 4.480 4.490 4.639 4.701 4.758 4.797 4.802 + 4.831 4.837 4.872 4.940 4.979 5.035 5.129 5.168 + 5.216 5.278 5.291 5.305 5.328 5.363 5.388 5.469 + 5.477 5.540 5.673 5.733 5.767 5.785 5.836 5.914 + 5.978 6.099 6.156 6.721 11.937 12.941 13.501 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.825 -0.691 -0.559 -0.525 + -0.500 -0.437 -0.417 -0.412 -0.298 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.155 0.172 0.228 + 0.247 0.290 0.310 0.353 0.368 0.386 0.451 0.460 + 0.470 0.486 0.494 0.505 0.523 0.535 0.559 0.575 + 0.599 0.608 0.655 0.658 0.708 0.818 0.830 0.870 + 0.908 0.954 0.993 1.013 1.023 1.065 1.081 1.100 + 1.121 1.139 1.167 1.171 1.203 1.219 1.271 1.295 + 1.315 1.331 1.355 1.375 1.421 1.431 1.458 1.529 + 1.549 1.567 1.600 1.640 1.696 1.756 1.826 1.855 + 2.215 2.294 2.306 2.343 2.424 2.434 2.486 2.561 + 2.587 2.624 2.662 2.729 2.800 2.805 2.829 2.845 + 2.890 2.906 2.951 2.997 3.012 3.034 3.067 3.085 + 3.097 3.106 3.146 3.161 3.230 3.251 3.270 3.307 + 3.325 3.350 3.373 3.397 3.413 3.438 3.465 3.487 + 3.509 3.536 3.556 3.581 3.643 3.675 3.708 3.734 + 3.772 3.780 3.816 3.840 3.860 3.871 3.893 3.941 + 3.955 3.978 4.014 4.023 4.051 4.077 4.099 4.111 + 4.152 4.182 4.213 4.243 4.265 4.272 4.322 4.383 + 4.402 4.480 4.490 4.639 4.701 4.758 4.797 4.802 + 4.831 4.837 4.872 4.940 4.979 5.035 5.129 5.168 + 5.216 5.278 5.291 5.305 5.328 5.363 5.388 5.469 + 5.477 5.540 5.673 5.733 5.767 5.785 5.836 5.914 + 5.978 6.099 6.156 6.721 11.937 12.941 13.501 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.344960 0.000000 + 2 C -0.088221 0.000000 + 3 N -0.424580 0.000000 + 4 H 0.107518 0.000000 + 5 H 0.101729 0.000000 + 6 H 0.120936 0.000000 + 7 H 0.086578 0.000000 + 8 H 0.097262 0.000000 + 9 H 0.172292 0.000000 + 10 H 0.171447 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0042 Y 0.6917 Z -1.0627 + Tot 1.2680 + Quadrupole Moments (Debye-Ang) + XX -19.4880 XY -0.9417 YY -21.2515 + XZ 1.5356 YZ 1.7621 ZZ -21.7599 + Octopole Moments (Debye-Ang^2) + XXX -11.3206 XXY 3.9076 XYY -1.3543 + YYY 5.1547 XXZ -2.5462 XYZ -2.2896 + YYZ -3.6714 XZZ -1.0677 YZZ 2.4547 + ZZZ -6.1648 + Hexadecapole Moments (Debye-Ang^3) + XXXX -152.4116 XXXY -6.8324 XXYY -37.9385 + XYYY -7.4826 YYYY -59.7320 XXXZ 17.0942 + XXYZ 1.0164 XYYZ 8.1434 YYYZ -2.3195 + XXZZ -39.4346 XYZZ -3.0880 YYZZ -20.3505 + XZZZ 17.3284 YZZZ -2.0993 ZZZZ -53.1619 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000024 0.0013483 -0.0018898 -0.0000020 0.0000035 0.0000095 + 2 -0.0000458 -0.0012708 0.0024067 -0.0000084 -0.0000781 0.0000047 + 3 0.0000314 -0.0025841 -0.0011973 -0.0000164 0.0000291 0.0000752 + 7 8 9 10 + 1 -0.0007046 -0.0000550 -0.0000117 0.0012994 + 2 0.0007194 -0.0000211 0.0000467 -0.0017533 + 3 0.0022541 -0.0000026 -0.0000560 0.0014665 + Max gradient component = 2.584E-03 + RMS gradient = 1.064E-03 + Gradient time: CPU 6.10 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2312354540 -0.1670878738 -0.3351502054 + 2 C 0.0262748961 0.3994287125 0.3924292694 + 3 N -1.1127702463 -0.5172376429 0.3081308883 + 4 H 2.1043938556 0.4706573781 -0.2103357828 + 5 H 1.0299494909 -0.2616148258 -1.4034167429 + 6 H 1.4701463459 -1.1563021285 0.0560517471 + 7 H -0.2118178090 1.3948011209 0.0048727482 + 8 H 0.2845840474 0.5382430069 1.4453536703 + 9 H -1.9919592085 -0.0266123900 0.2366106882 + 10 H -1.0260399729 -1.1258778245 -0.4941885399 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150242477 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 100.000 100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013565 0.016755 0.066588 0.079553 0.082818 0.083816 + 0.099362 0.134693 0.159231 0.160000 0.160251 0.161335 + 0.165279 0.234134 0.329511 0.340785 0.343780 0.346375 + 0.348700 0.350134 0.389465 0.457309 0.462405 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.004418 + + Maximum Tolerance Cnvgd? + Gradient 0.000062 0.000300 YES + Displacement 0.002863 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517314 + N ( 3) 2.455764 1.464516 + H ( 4) 1.088441 2.164943 3.405127 + H ( 5) 1.091167 2.160880 2.754267 1.764680 + H ( 6) 1.090258 2.149003 2.672715 1.766417 1.767565 + H ( 7) 2.153489 1.094374 2.135316 2.503037 2.503793 3.056101 + H ( 8) 2.136313 1.092997 2.088041 2.461216 3.051366 2.491425 + H ( 9) 3.276527 2.068589 1.009357 4.150560 3.446280 3.646228 + H ( 10) 2.457613 2.054268 1.010783 3.525495 2.408472 2.556293 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.747882 + H ( 9) 2.289765 2.638706 + H ( 10) 2.695523 2.872082 1.635681 + + Final energy is -135.150242477162 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2312354540 -0.1670878738 -0.3351502054 + 2 C 0.0262748961 0.3994287125 0.3924292694 + 3 N -1.1127702463 -0.5172376429 0.3081308883 + 4 H 2.1043938556 0.4706573781 -0.2103357828 + 5 H 1.0299494909 -0.2616148258 -1.4034167429 + 6 H 1.4701463459 -1.1563021285 0.0560517471 + 7 H -0.2118178090 1.3948011209 0.0048727482 + 8 H 0.2845840474 0.5382430069 1.4453536703 + 9 H -1.9919592085 -0.0266123900 0.2366106882 + 10 H -1.0260399729 -1.1258778245 -0.4941885399 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.092997 +H 1 1.094374 2 106.084448 +N 1 1.464516 2 108.587539 3 120.922887 0 +H 4 1.009357 1 112.166249 2 -96.023740 0 +H 4 1.010783 1 110.845429 2 142.999933 0 +C 1 1.517314 2 108.764328 3 -118.325354 0 +H 7 1.088441 1 111.303869 2 56.152747 0 +H 7 1.090258 1 109.921232 2 -63.886429 0 +H 7 1.091167 1 110.812140 2 176.507121 0 +$end + +PES scan, value: 100.0000 energy: -135.1502424772 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517314 + N ( 3) 2.455764 1.464516 + H ( 4) 1.088441 2.164943 3.405127 + H ( 5) 1.091167 2.160880 2.754267 1.764680 + H ( 6) 1.090258 2.149003 2.672715 1.766417 1.767565 + H ( 7) 2.153489 1.094374 2.135316 2.503037 2.503793 3.056101 + H ( 8) 2.136313 1.092997 2.088041 2.461216 3.051366 2.491425 + H ( 9) 3.276527 2.068589 1.009357 4.150560 3.446280 3.646228 + H ( 10) 2.457613 2.054268 1.010783 3.525495 2.408472 2.556293 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.747882 + H ( 9) 2.289765 2.638706 + H ( 10) 2.695523 2.872082 1.635681 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000002 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0965638838 3.50E-02 + 2 -134.9348591483 1.34E-02 + 3 -135.0985615240 3.97E-03 + 4 -135.1197214791 2.90E-03 + 5 -135.1499644677 2.71E-04 + 6 -135.1502260544 6.22E-05 + 7 -135.1502418634 1.17E-05 + 8 -135.1502424513 2.45E-06 + 9 -135.1502424746 7.97E-07 + 10 -135.1502424773 2.22E-07 + 11 -135.1502424775 2.92E-08 + 12 -135.1502424774 4.28E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 24.80 s + SCF energy in the final basis set = -135.1502424774 + Total energy in the final basis set = -135.1502424774 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.825 -0.691 -0.559 -0.525 + -0.500 -0.437 -0.417 -0.412 -0.298 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.155 0.172 0.228 + 0.247 0.290 0.310 0.353 0.368 0.386 0.451 0.460 + 0.470 0.486 0.494 0.505 0.523 0.535 0.559 0.575 + 0.599 0.608 0.655 0.658 0.708 0.818 0.830 0.870 + 0.908 0.954 0.993 1.013 1.023 1.065 1.081 1.100 + 1.121 1.139 1.167 1.171 1.203 1.219 1.271 1.295 + 1.315 1.331 1.355 1.375 1.421 1.431 1.458 1.529 + 1.549 1.567 1.600 1.640 1.696 1.756 1.826 1.855 + 2.215 2.294 2.306 2.343 2.424 2.434 2.486 2.561 + 2.587 2.624 2.662 2.729 2.800 2.805 2.829 2.845 + 2.890 2.906 2.951 2.997 3.012 3.034 3.067 3.085 + 3.097 3.106 3.146 3.161 3.230 3.251 3.270 3.307 + 3.325 3.350 3.373 3.397 3.413 3.438 3.465 3.487 + 3.509 3.536 3.556 3.581 3.643 3.675 3.708 3.734 + 3.772 3.780 3.816 3.840 3.860 3.871 3.893 3.941 + 3.955 3.978 4.014 4.023 4.051 4.077 4.099 4.111 + 4.152 4.182 4.213 4.243 4.265 4.272 4.322 4.383 + 4.402 4.480 4.490 4.639 4.701 4.758 4.797 4.802 + 4.831 4.837 4.872 4.940 4.979 5.035 5.129 5.168 + 5.216 5.278 5.291 5.305 5.328 5.363 5.388 5.469 + 5.477 5.540 5.673 5.733 5.767 5.785 5.836 5.914 + 5.978 6.099 6.156 6.721 11.937 12.941 13.501 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.825 -0.691 -0.559 -0.525 + -0.500 -0.437 -0.417 -0.412 -0.298 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.155 0.172 0.228 + 0.247 0.290 0.310 0.353 0.368 0.386 0.451 0.460 + 0.470 0.486 0.494 0.505 0.523 0.535 0.559 0.575 + 0.599 0.608 0.655 0.658 0.708 0.818 0.830 0.870 + 0.908 0.954 0.993 1.013 1.023 1.065 1.081 1.100 + 1.121 1.139 1.167 1.171 1.203 1.219 1.271 1.295 + 1.315 1.331 1.355 1.375 1.421 1.431 1.458 1.529 + 1.549 1.567 1.600 1.640 1.696 1.756 1.826 1.855 + 2.215 2.294 2.306 2.343 2.424 2.434 2.486 2.561 + 2.587 2.624 2.662 2.729 2.800 2.805 2.829 2.845 + 2.890 2.906 2.951 2.997 3.012 3.034 3.067 3.085 + 3.097 3.106 3.146 3.161 3.230 3.251 3.270 3.307 + 3.325 3.350 3.373 3.397 3.413 3.438 3.465 3.487 + 3.509 3.536 3.556 3.581 3.643 3.675 3.708 3.734 + 3.772 3.780 3.816 3.840 3.860 3.871 3.893 3.941 + 3.955 3.978 4.014 4.023 4.051 4.077 4.099 4.111 + 4.152 4.182 4.213 4.243 4.265 4.272 4.322 4.383 + 4.402 4.480 4.490 4.639 4.701 4.758 4.797 4.802 + 4.831 4.837 4.872 4.940 4.979 5.035 5.129 5.168 + 5.216 5.278 5.291 5.305 5.328 5.363 5.388 5.469 + 5.477 5.540 5.673 5.733 5.767 5.785 5.836 5.914 + 5.978 6.099 6.156 6.721 11.937 12.941 13.501 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.344960 0.000000 + 2 C -0.088221 0.000000 + 3 N -0.424580 0.000000 + 4 H 0.107518 0.000000 + 5 H 0.101729 0.000000 + 6 H 0.120936 0.000000 + 7 H 0.086578 0.000000 + 8 H 0.097262 0.000000 + 9 H 0.172292 0.000000 + 10 H 0.171447 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0042 Y 0.6917 Z -1.0627 + Tot 1.2680 + Quadrupole Moments (Debye-Ang) + XX -19.4880 XY -0.9417 YY -21.2515 + XZ 1.5356 YZ 1.7621 ZZ -21.7599 + Octopole Moments (Debye-Ang^2) + XXX -11.3206 XXY 3.9076 XYY -1.3543 + YYY 5.1547 XXZ -2.5462 XYZ -2.2896 + YYZ -3.6714 XZZ -1.0677 YZZ 2.4547 + ZZZ -6.1648 + Hexadecapole Moments (Debye-Ang^3) + XXXX -152.4116 XXXY -6.8324 XXYY -37.9385 + XYYY -7.4826 YYYY -59.7320 XXXZ 17.0942 + XXYZ 1.0164 XYYZ 8.1434 YYYZ -2.3195 + XXZZ -39.4346 XYZZ -3.0880 YYZZ -20.3505 + XZZZ 17.3284 YZZZ -2.0993 ZZZZ -53.1619 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000024 0.0013483 -0.0018898 -0.0000020 0.0000035 0.0000095 + 2 -0.0000458 -0.0012708 0.0024067 -0.0000084 -0.0000781 0.0000047 + 3 0.0000314 -0.0025841 -0.0011973 -0.0000164 0.0000291 0.0000752 + 7 8 9 10 + 1 -0.0007046 -0.0000550 -0.0000117 0.0012994 + 2 0.0007194 -0.0000211 0.0000467 -0.0017533 + 3 0.0022541 -0.0000026 -0.0000560 0.0014665 + Max gradient component = 2.584E-03 + RMS gradient = 1.064E-03 + Gradient time: CPU 6.10 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2312354540 -0.1670878738 -0.3351502054 + 2 C 0.0262748961 0.3994287125 0.3924292694 + 3 N -1.1127702463 -0.5172376429 0.3081308883 + 4 H 2.1043938556 0.4706573781 -0.2103357828 + 5 H 1.0299494909 -0.2616148258 -1.4034167429 + 6 H 1.4701463459 -1.1563021285 0.0560517471 + 7 H -0.2118178090 1.3948011209 0.0048727482 + 8 H 0.2845840474 0.5382430069 1.4453536703 + 9 H -1.9919592085 -0.0266123900 0.2366106882 + 10 H -1.0260399729 -1.1258778245 -0.4941885399 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150242477 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 100.000 110.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.055595 0.071696 0.080521 0.082881 + 0.083845 0.101326 0.133866 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218652 0.306267 0.343120 0.344686 + 0.346782 0.347829 0.349935 0.364047 0.458418 0.460804 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01650628 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01357952 + Step Taken. Stepsize is 0.171933 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171926 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.212680 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2473580302 -0.1677464652 -0.3455703105 + 2 C 0.0344727410 0.3996161302 0.3680680447 + 3 N -1.1237208032 -0.4937054684 0.2959544332 + 4 H 2.1222587391 0.4634653510 -0.2012626143 + 5 H 1.0624383291 -0.2515267909 -1.4176889194 + 6 H 1.4741055990 -1.1618696515 0.0404136857 + 7 H -0.2393403384 1.4089407518 0.0456380395 + 8 H 0.2689999758 0.5334052970 1.4272018994 + 9 H -2.0057674029 -0.0070630709 0.2331212578 + 10 H -1.0368080164 -1.1751185502 -0.4455177756 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0481988927 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517324 + N ( 3) 2.477866 1.464458 + H ( 4) 1.088441 2.164963 3.420495 + H ( 5) 1.091170 2.160932 2.788282 1.764689 + H ( 6) 1.090266 2.148985 2.694522 1.766416 1.767557 + H ( 7) 2.202103 1.094382 2.113019 2.555784 2.567704 3.089497 + H ( 8) 2.142783 1.093008 2.067450 2.468067 3.055989 2.499884 + H ( 9) 3.308100 2.084749 1.009344 4.177402 3.492681 3.671543 + H ( 10) 2.498440 2.071075 1.010771 3.567117 2.490978 2.557536 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.712802 + H ( 9) 2.271669 2.625357 + H ( 10) 2.748554 2.851538 1.662464 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 6.97E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0901570050 3.49E-02 + 2 -134.9336080624 1.34E-02 + 3 -135.0969287291 3.97E-03 + 4 -135.1179441636 2.90E-03 + 5 -135.1480938020 2.67E-04 + 6 -135.1483474625 6.13E-05 + 7 -135.1483628716 1.14E-05 + 8 -135.1483634241 2.55E-06 + 9 -135.1483634490 8.23E-07 + 10 -135.1483634519 2.12E-07 + 11 -135.1483634521 2.89E-08 + 12 -135.1483634520 4.52E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 25.39 s + SCF energy in the final basis set = -135.1483634520 + Total energy in the final basis set = -135.1483634520 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.712 -10.554 -10.527 -0.978 -0.825 -0.692 -0.561 -0.519 + -0.500 -0.438 -0.420 -0.414 -0.290 + -- Virtual -- + 0.070 0.101 0.108 0.135 0.148 0.155 0.171 0.230 + 0.249 0.290 0.308 0.352 0.367 0.389 0.454 0.462 + 0.471 0.491 0.495 0.507 0.523 0.534 0.560 0.576 + 0.597 0.605 0.653 0.660 0.712 0.812 0.823 0.865 + 0.916 0.958 1.001 1.016 1.025 1.062 1.083 1.095 + 1.114 1.128 1.164 1.172 1.191 1.220 1.282 1.298 + 1.323 1.344 1.354 1.376 1.415 1.440 1.449 1.522 + 1.552 1.569 1.604 1.637 1.705 1.756 1.835 1.849 + 2.206 2.289 2.302 2.339 2.419 2.427 2.503 2.558 + 2.581 2.623 2.672 2.722 2.795 2.800 2.825 2.848 + 2.885 2.908 2.957 2.996 3.003 3.051 3.062 3.078 + 3.093 3.109 3.145 3.163 3.235 3.260 3.266 3.308 + 3.317 3.357 3.363 3.390 3.416 3.431 3.471 3.493 + 3.508 3.539 3.546 3.580 3.640 3.666 3.724 3.730 + 3.755 3.774 3.808 3.832 3.863 3.874 3.891 3.954 + 3.975 3.984 4.021 4.030 4.050 4.081 4.089 4.113 + 4.158 4.175 4.234 4.238 4.256 4.270 4.319 4.376 + 4.400 4.474 4.488 4.634 4.681 4.749 4.789 4.802 + 4.840 4.845 4.863 4.953 4.996 5.037 5.132 5.139 + 5.206 5.258 5.280 5.301 5.324 5.353 5.386 5.458 + 5.482 5.523 5.682 5.746 5.766 5.782 5.853 5.929 + 5.976 6.126 6.154 6.697 11.882 12.946 13.494 + + Beta MOs + -- Occupied -- +-14.712 -10.554 -10.527 -0.978 -0.825 -0.692 -0.561 -0.519 + -0.500 -0.438 -0.420 -0.414 -0.290 + -- Virtual -- + 0.070 0.101 0.108 0.135 0.148 0.155 0.171 0.230 + 0.249 0.290 0.308 0.352 0.367 0.389 0.454 0.462 + 0.471 0.491 0.495 0.507 0.523 0.534 0.560 0.576 + 0.597 0.605 0.653 0.660 0.712 0.812 0.823 0.865 + 0.916 0.958 1.001 1.016 1.025 1.062 1.083 1.095 + 1.114 1.128 1.164 1.172 1.191 1.220 1.282 1.298 + 1.323 1.344 1.354 1.376 1.415 1.440 1.449 1.522 + 1.552 1.569 1.604 1.637 1.705 1.756 1.835 1.849 + 2.206 2.289 2.302 2.339 2.419 2.427 2.503 2.558 + 2.581 2.623 2.672 2.722 2.795 2.800 2.825 2.848 + 2.885 2.908 2.957 2.996 3.003 3.051 3.062 3.078 + 3.093 3.109 3.145 3.163 3.235 3.260 3.266 3.308 + 3.317 3.357 3.363 3.390 3.416 3.431 3.471 3.493 + 3.508 3.539 3.546 3.580 3.640 3.666 3.724 3.730 + 3.755 3.774 3.808 3.832 3.863 3.874 3.891 3.954 + 3.975 3.984 4.021 4.030 4.050 4.081 4.089 4.113 + 4.158 4.175 4.234 4.238 4.256 4.270 4.319 4.376 + 4.400 4.474 4.488 4.634 4.681 4.749 4.789 4.802 + 4.840 4.845 4.863 4.953 4.996 5.037 5.132 5.139 + 5.206 5.258 5.280 5.301 5.324 5.353 5.386 5.458 + 5.482 5.523 5.682 5.746 5.766 5.782 5.853 5.929 + 5.976 6.126 6.154 6.697 11.882 12.946 13.494 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.346062 0.000000 + 2 C -0.086942 0.000000 + 3 N -0.438626 0.000000 + 4 H 0.108670 0.000000 + 5 H 0.104644 0.000000 + 6 H 0.120407 0.000000 + 7 H 0.087942 0.000000 + 8 H 0.096217 0.000000 + 9 H 0.177678 0.000000 + 10 H 0.176073 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0003 Y 0.5721 Z -1.0030 + Tot 1.1546 + Quadrupole Moments (Debye-Ang) + XX -19.3682 XY -0.9124 YY -20.8786 + XZ 1.3833 YZ 1.7385 ZZ -21.9651 + Octopole Moments (Debye-Ang^2) + XXX -11.5302 XXY 3.7451 XYY -1.8196 + YYY 4.2959 XXZ -2.2603 XYZ -2.2544 + YYZ -3.2578 XZZ -1.0352 YZZ 2.3554 + ZZZ -5.6765 + Hexadecapole Moments (Debye-Ang^3) + XXXX -154.2938 XXXY -6.4057 XXYY -37.9206 + XYYY -6.6497 YYYY -58.2857 XXXZ 17.3183 + XXYZ 0.9258 XYYZ 8.1292 YYYZ -2.3646 + XXZZ -40.0719 XYZZ -3.0186 YYZZ -20.1823 + XZZZ 17.4783 YZZZ -2.4442 ZZZZ -52.7952 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0034016 0.0088193 -0.0037613 0.0002793 -0.0002283 0.0005096 + 2 -0.0026449 -0.0034466 0.0068765 -0.0000754 0.0001206 -0.0003029 + 3 0.0021592 -0.0125109 -0.0015934 -0.0002485 0.0000812 -0.0003316 + 7 8 9 10 + 1 -0.0052687 -0.0042512 -0.0021451 0.0026449 + 2 0.0009647 0.0017139 0.0010272 -0.0042331 + 3 0.0088870 -0.0009766 0.0027910 0.0017425 + Max gradient component = 1.251E-02 + RMS gradient = 4.103E-03 + Gradient time: CPU 6.07 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2473580302 -0.1677464652 -0.3455703105 + 2 C 0.0344727410 0.3996161302 0.3680680447 + 3 N -1.1237208032 -0.4937054684 0.2959544332 + 4 H 2.1222587391 0.4634653510 -0.2012626143 + 5 H 1.0624383291 -0.2515267909 -1.4176889194 + 6 H 1.4741055990 -1.1618696515 0.0404136857 + 7 H -0.2393403384 1.4089407518 0.0456380395 + 8 H 0.2689999758 0.5334052970 1.4272018994 + 9 H -2.0057674029 -0.0070630709 0.2331212578 + 10 H -1.0368080164 -1.1751185502 -0.4455177756 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148363452 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 109.851 110.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.966884 0.044999 0.060827 0.073561 0.081722 0.083013 + 0.083860 0.122141 0.137910 0.160000 0.161762 0.228262 + 0.313071 0.343177 0.346485 0.346788 0.347907 0.349966 + 0.364074 0.459154 0.464530 1.038813 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002377 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00077120 + Step Taken. Stepsize is 0.077547 + + Maximum Tolerance Cnvgd? + Gradient 0.004942 0.000300 NO + Displacement 0.035085 0.001200 NO + Energy change 0.001879 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.100626 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2349812483 -0.1648388479 -0.3448509841 + 2 C 0.0323996056 0.4029925882 0.3776140464 + 3 N -1.1205996238 -0.4956539440 0.2944396502 + 4 H 2.1128631260 0.4622479061 -0.2019559282 + 5 H 1.0453694789 -0.2456775014 -1.4164191994 + 6 H 1.4569418193 -1.1605127633 0.0393094953 + 7 H -0.2202692765 1.4146533034 0.0439541316 + 8 H 0.2823329747 0.5335447103 1.4353168033 + 9 H -2.0009749817 -0.0129099227 0.2083860597 + 10 H -1.0190475178 -1.1854479958 -0.4354363343 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1969593520 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.513470 + N ( 3) 2.463106 1.464203 + H ( 4) 1.088271 2.160496 3.408704 + H ( 5) 1.091213 2.159962 2.771452 1.765112 + H ( 6) 1.090052 2.142036 2.674107 1.766860 1.767897 + H ( 7) 2.182595 1.094819 2.126643 2.532006 2.547789 3.073197 + H ( 8) 2.136417 1.094644 2.080642 2.456946 3.053164 2.489653 + H ( 9) 3.286422 2.082360 1.007724 4.161468 3.460403 3.647296 + H ( 10) 2.475984 2.071168 1.009380 3.546587 2.471298 2.521216 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.721874 + H ( 9) 2.288206 2.649050 + H ( 10) 2.761954 2.854513 1.659378 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 6.80E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0974705879 3.50E-02 + 2 -134.9345498420 1.34E-02 + 3 -135.0973905163 3.97E-03 + 4 -135.1184418825 2.90E-03 + 5 -135.1486345130 2.65E-04 + 6 -135.1488840667 6.15E-05 + 7 -135.1488995440 1.13E-05 + 8 -135.1489000887 2.51E-06 + 9 -135.1489001130 8.04E-07 + 10 -135.1489001157 2.14E-07 + 11 -135.1489001159 2.91E-08 + 12 -135.1489001158 4.38E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.27 s wall 25.62 s + SCF energy in the final basis set = -135.1489001158 + Total energy in the final basis set = -135.1489001158 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.979 -0.825 -0.692 -0.562 -0.520 + -0.502 -0.438 -0.420 -0.412 -0.292 + -- Virtual -- + 0.070 0.101 0.108 0.134 0.149 0.155 0.171 0.230 + 0.248 0.290 0.309 0.354 0.367 0.388 0.454 0.462 + 0.470 0.490 0.496 0.507 0.522 0.535 0.560 0.575 + 0.598 0.606 0.652 0.660 0.711 0.815 0.827 0.868 + 0.915 0.958 1.003 1.014 1.026 1.062 1.083 1.096 + 1.117 1.133 1.165 1.172 1.194 1.220 1.278 1.296 + 1.320 1.339 1.356 1.377 1.413 1.442 1.453 1.525 + 1.551 1.568 1.604 1.635 1.705 1.759 1.836 1.850 + 2.210 2.293 2.307 2.340 2.426 2.433 2.500 2.561 + 2.585 2.622 2.666 2.724 2.796 2.800 2.827 2.849 + 2.885 2.909 2.954 2.998 3.008 3.052 3.065 3.078 + 3.097 3.107 3.146 3.159 3.234 3.257 3.269 3.307 + 3.318 3.359 3.363 3.391 3.415 3.433 3.470 3.494 + 3.512 3.544 3.549 3.585 3.640 3.665 3.720 3.737 + 3.759 3.781 3.812 3.835 3.867 3.878 3.896 3.948 + 3.973 3.984 4.019 4.027 4.050 4.081 4.088 4.117 + 4.164 4.180 4.236 4.243 4.261 4.271 4.318 4.379 + 4.401 4.476 4.493 4.630 4.689 4.751 4.793 4.801 + 4.838 4.843 4.859 4.955 4.979 5.030 5.128 5.152 + 5.210 5.271 5.283 5.304 5.325 5.361 5.392 5.465 + 5.484 5.530 5.682 5.749 5.769 5.785 5.852 5.929 + 5.980 6.127 6.155 6.701 11.884 12.985 13.527 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.979 -0.825 -0.692 -0.562 -0.520 + -0.502 -0.438 -0.420 -0.412 -0.292 + -- Virtual -- + 0.070 0.101 0.108 0.134 0.149 0.155 0.171 0.230 + 0.248 0.290 0.309 0.354 0.367 0.388 0.454 0.462 + 0.470 0.490 0.496 0.507 0.522 0.535 0.560 0.575 + 0.598 0.606 0.652 0.660 0.711 0.815 0.827 0.868 + 0.915 0.958 1.003 1.014 1.026 1.062 1.083 1.096 + 1.117 1.133 1.165 1.172 1.194 1.220 1.278 1.296 + 1.320 1.339 1.356 1.377 1.413 1.442 1.453 1.525 + 1.551 1.568 1.604 1.635 1.705 1.759 1.836 1.850 + 2.210 2.293 2.307 2.340 2.426 2.433 2.500 2.561 + 2.585 2.622 2.666 2.724 2.796 2.800 2.827 2.849 + 2.885 2.909 2.954 2.998 3.008 3.052 3.065 3.078 + 3.097 3.107 3.146 3.159 3.234 3.257 3.269 3.307 + 3.318 3.359 3.363 3.391 3.415 3.433 3.470 3.494 + 3.512 3.544 3.549 3.585 3.640 3.665 3.720 3.737 + 3.759 3.781 3.812 3.835 3.867 3.878 3.896 3.948 + 3.973 3.984 4.019 4.027 4.050 4.081 4.088 4.117 + 4.164 4.180 4.236 4.243 4.261 4.271 4.318 4.379 + 4.401 4.476 4.493 4.630 4.689 4.751 4.793 4.801 + 4.838 4.843 4.859 4.955 4.979 5.030 5.128 5.152 + 5.210 5.271 5.283 5.304 5.325 5.361 5.392 5.465 + 5.484 5.530 5.682 5.749 5.769 5.785 5.852 5.929 + 5.980 6.127 6.155 6.701 11.884 12.985 13.527 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.346538 0.000000 + 2 C -0.084842 0.000000 + 3 N -0.437885 0.000000 + 4 H 0.107901 0.000000 + 5 H 0.104669 0.000000 + 6 H 0.119338 0.000000 + 7 H 0.088401 0.000000 + 8 H 0.094451 0.000000 + 9 H 0.177556 0.000000 + 10 H 0.176949 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0077 Y 0.5616 Z -1.0161 + Tot 1.1610 + Quadrupole Moments (Debye-Ang) + XX -19.4681 XY -0.8668 YY -20.8245 + XZ 1.4605 YZ 1.7006 ZZ -21.9857 + Octopole Moments (Debye-Ang^2) + XXX -11.3983 XXY 3.7436 XYY -1.7830 + YYY 4.1759 XXZ -2.4226 XYZ -2.2133 + YYZ -3.3120 XZZ -0.9107 YZZ 2.3474 + ZZZ -5.7848 + Hexadecapole Moments (Debye-Ang^3) + XXXX -152.7961 XXXY -6.6054 XXYY -37.7257 + XYYY -6.7120 YYYY -58.3340 XXXZ 17.3805 + XXYZ 0.8768 XYYZ 8.0226 YYYZ -2.4604 + XXZZ -39.8596 XYZZ -3.0858 YYZZ -20.2695 + XZZZ 17.2799 YZZZ -2.5238 ZZZZ -53.0170 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005210 0.0068898 -0.0036442 -0.0002168 -0.0000536 -0.0001327 + 2 -0.0015325 -0.0028541 0.0036901 0.0001122 0.0000062 0.0000204 + 3 0.0021726 -0.0101276 -0.0039047 -0.0000755 -0.0000526 -0.0000205 + 7 8 9 10 + 1 -0.0025975 -0.0021762 -0.0005746 0.0019847 + 2 0.0017663 0.0017495 0.0006361 -0.0035942 + 3 0.0069932 -0.0000545 0.0025739 0.0024957 + Max gradient component = 1.013E-02 + RMS gradient = 3.187E-03 + Gradient time: CPU 6.02 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2349812483 -0.1648388479 -0.3448509841 + 2 C 0.0323996056 0.4029925882 0.3776140464 + 3 N -1.1205996238 -0.4956539440 0.2944396502 + 4 H 2.1128631260 0.4622479061 -0.2019559282 + 5 H 1.0453694789 -0.2456775014 -1.4164191994 + 6 H 1.4569418193 -1.1605127633 0.0393094953 + 7 H -0.2202692765 1.4146533034 0.0439541316 + 8 H 0.2823329747 0.5335447103 1.4353168033 + 9 H -2.0009749817 -0.0129099227 0.2083860597 + 10 H -1.0190475178 -1.1854479958 -0.4354363343 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148900116 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 110.000 110.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.955068 0.032744 0.045021 0.069754 0.079671 0.082893 + 0.083866 0.104971 0.134029 0.159823 0.160000 0.166087 + 0.236768 0.332459 0.343351 0.346696 0.347345 0.349310 + 0.351704 0.379478 0.458059 0.466743 1.057132 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000005 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00072673 + Step Taken. Stepsize is 0.143572 + + Maximum Tolerance Cnvgd? + Gradient 0.002398 0.000300 NO + Displacement 0.073926 0.001200 NO + Energy change -0.000537 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.149270 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2217190011 -0.1610190881 -0.3441015760 + 2 C 0.0266692637 0.4035288149 0.3972777539 + 3 N -1.1224687054 -0.4924702071 0.3004802836 + 4 H 2.1046791271 0.4610012072 -0.2081582318 + 5 H 1.0199200305 -0.2360712532 -1.4136570037 + 6 H 1.4472619476 -1.1595668648 0.0313591189 + 7 H -0.2018469002 1.4114753423 0.0370577413 + 8 H 0.2973928422 0.5279202314 1.4514233520 + 9 H -1.9965138321 -0.0131182459 0.1602823772 + 10 H -0.9928159213 -1.1932824039 -0.4116060749 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3237187100 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.515421 + N ( 3) 2.453683 1.460377 + H ( 4) 1.088581 2.165175 3.403278 + H ( 5) 1.091011 2.162203 2.755692 1.765174 + H ( 6) 1.090384 2.143653 2.668513 1.765165 1.767353 + H ( 7) 2.155124 1.094502 2.131184 2.506710 2.512309 3.054480 + H ( 8) 2.133759 1.095439 2.093292 2.454582 3.051952 2.487246 + H ( 9) 3.260874 2.079190 1.006672 4.144915 3.409672 3.631881 + H ( 10) 2.444236 2.059963 1.007479 3.517459 2.443658 2.480188 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740787 + H ( 9) 2.294664 2.687336 + H ( 10) 2.758930 2.845708 1.651440 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000002 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17783 function pairs ( 22273 Cartesian) + Smallest overlap matrix eigenvalue = 6.58E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1038863821 3.50E-02 + 2 -134.9352610488 1.34E-02 + 3 -135.0978958252 3.96E-03 + 4 -135.1189897670 2.89E-03 + 5 -135.1490784578 2.63E-04 + 6 -135.1493241173 6.12E-05 + 7 -135.1493394961 1.11E-05 + 8 -135.1493400262 2.47E-06 + 9 -135.1493400498 7.82E-07 + 10 -135.1493400524 2.18E-07 + 11 -135.1493400526 2.94E-08 + 12 -135.1493400525 4.11E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.35 s wall 25.70 s + SCF energy in the final basis set = -135.1493400525 + Total energy in the final basis set = -135.1493400525 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.525 -0.981 -0.825 -0.691 -0.563 -0.521 + -0.503 -0.439 -0.419 -0.410 -0.294 + -- Virtual -- + 0.070 0.102 0.108 0.133 0.149 0.155 0.170 0.231 + 0.248 0.290 0.310 0.355 0.368 0.387 0.455 0.463 + 0.471 0.486 0.496 0.506 0.521 0.535 0.559 0.574 + 0.598 0.609 0.649 0.660 0.711 0.817 0.831 0.871 + 0.914 0.957 1.007 1.013 1.029 1.060 1.081 1.098 + 1.120 1.139 1.164 1.170 1.201 1.222 1.272 1.293 + 1.314 1.330 1.358 1.380 1.411 1.443 1.460 1.528 + 1.551 1.566 1.605 1.633 1.705 1.762 1.835 1.852 + 2.216 2.296 2.310 2.341 2.433 2.438 2.493 2.568 + 2.586 2.623 2.658 2.725 2.799 2.801 2.828 2.851 + 2.886 2.911 2.950 2.997 3.014 3.052 3.069 3.079 + 3.100 3.107 3.145 3.156 3.231 3.249 3.276 3.305 + 3.320 3.355 3.363 3.397 3.415 3.435 3.469 3.493 + 3.514 3.540 3.561 3.588 3.639 3.671 3.708 3.740 + 3.763 3.784 3.816 3.843 3.868 3.881 3.899 3.939 + 3.968 3.983 4.013 4.025 4.052 4.079 4.087 4.119 + 4.175 4.188 4.232 4.246 4.267 4.274 4.317 4.386 + 4.398 4.473 4.501 4.631 4.705 4.749 4.793 4.799 + 4.833 4.842 4.857 4.952 4.967 5.026 5.135 5.170 + 5.209 5.280 5.293 5.306 5.324 5.370 5.393 5.472 + 5.482 5.541 5.681 5.750 5.776 5.790 5.848 5.926 + 5.983 6.122 6.166 6.711 11.886 13.046 13.522 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.525 -0.981 -0.825 -0.691 -0.563 -0.521 + -0.503 -0.439 -0.419 -0.410 -0.294 + -- Virtual -- + 0.070 0.102 0.108 0.133 0.149 0.155 0.170 0.231 + 0.248 0.290 0.310 0.355 0.368 0.387 0.455 0.463 + 0.471 0.486 0.496 0.506 0.521 0.535 0.559 0.574 + 0.598 0.609 0.649 0.660 0.711 0.817 0.831 0.871 + 0.914 0.957 1.007 1.013 1.029 1.060 1.081 1.098 + 1.120 1.139 1.164 1.170 1.201 1.222 1.272 1.293 + 1.314 1.330 1.358 1.380 1.411 1.443 1.460 1.528 + 1.551 1.566 1.605 1.633 1.705 1.762 1.835 1.852 + 2.216 2.296 2.310 2.341 2.433 2.438 2.493 2.568 + 2.586 2.623 2.658 2.725 2.799 2.801 2.828 2.851 + 2.886 2.911 2.950 2.997 3.014 3.052 3.069 3.079 + 3.100 3.107 3.145 3.156 3.231 3.249 3.276 3.305 + 3.320 3.355 3.363 3.397 3.415 3.435 3.469 3.493 + 3.514 3.540 3.561 3.588 3.639 3.671 3.708 3.740 + 3.763 3.784 3.816 3.843 3.868 3.881 3.899 3.939 + 3.968 3.983 4.013 4.025 4.052 4.079 4.087 4.119 + 4.175 4.188 4.232 4.246 4.267 4.274 4.317 4.386 + 4.398 4.473 4.501 4.631 4.705 4.749 4.793 4.799 + 4.833 4.842 4.857 4.952 4.967 5.026 5.135 5.170 + 5.209 5.280 5.293 5.306 5.324 5.370 5.393 5.472 + 5.482 5.541 5.681 5.750 5.776 5.790 5.848 5.926 + 5.983 6.122 6.166 6.711 11.886 13.046 13.522 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.347905 0.000000 + 2 C -0.083538 0.000000 + 3 N -0.434159 0.000000 + 4 H 0.107551 0.000000 + 5 H 0.104880 0.000000 + 6 H 0.117795 0.000000 + 7 H 0.088811 0.000000 + 8 H 0.092538 0.000000 + 9 H 0.177346 0.000000 + 10 H 0.176680 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0392 Y 0.5468 Z -1.0638 + Tot 1.1967 + Quadrupole Moments (Debye-Ang) + XX -19.6211 XY -0.8610 YY -20.7848 + XZ 1.6328 YZ 1.6126 ZZ -22.0300 + Octopole Moments (Debye-Ang^2) + XXX -10.9666 XXY 3.8104 XYY -1.6853 + YYY 3.9716 XXZ -2.8825 XYZ -2.1563 + YYZ -3.4423 XZZ -0.6767 YZZ 2.3519 + ZZZ -6.1143 + Hexadecapole Moments (Debye-Ang^3) + XXXX -151.7229 XXXY -6.9013 XXYY -37.5747 + XYYY -6.7020 YYYY -58.0454 XXXZ 17.9896 + XXYZ 0.8395 XYYZ 7.9269 YYYZ -2.6419 + XXZZ -39.9161 XYZZ -3.1491 YYZZ -20.4012 + XZZZ 17.3331 YZZZ -2.5795 ZZZZ -53.6488 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009994 0.0009496 -0.0020846 -0.0000342 0.0002205 -0.0003566 + 2 0.0000990 -0.0032239 0.0024643 -0.0000080 -0.0001584 0.0001950 + 3 0.0008738 -0.0044591 -0.0054827 -0.0001268 -0.0000690 0.0001859 + 7 8 9 10 + 1 -0.0000434 0.0001374 0.0004871 0.0017235 + 2 0.0014823 0.0008332 -0.0000308 -0.0016526 + 3 0.0031155 0.0007119 0.0020035 0.0032470 + Max gradient component = 5.483E-03 + RMS gradient = 1.892E-03 + Gradient time: CPU 6.11 s wall 6.55 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2217190011 -0.1610190881 -0.3441015760 + 2 C 0.0266692637 0.4035288149 0.3972777539 + 3 N -1.1224687054 -0.4924702071 0.3004802836 + 4 H 2.1046791271 0.4610012072 -0.2081582318 + 5 H 1.0199200305 -0.2360712532 -1.4136570037 + 6 H 1.4472619476 -1.1595668648 0.0313591189 + 7 H -0.2018469002 1.4114753423 0.0370577413 + 8 H 0.2973928422 0.5279202314 1.4514233520 + 9 H -1.9965138321 -0.0131182459 0.1602823772 + 10 H -0.9928159213 -1.1932824039 -0.4116060749 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149340053 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 110.000 110.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.940130 0.021765 0.045042 0.071762 0.080268 0.082959 + 0.083867 0.112980 0.135038 0.159891 0.160000 0.162209 + 0.166068 0.239477 0.333498 0.343330 0.346771 0.347608 + 0.349874 0.359757 0.378244 0.459823 0.473464 1.083176 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000094 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00013647 + Step Taken. Stepsize is 0.070436 + + Maximum Tolerance Cnvgd? + Gradient 0.001691 0.000300 NO + Displacement 0.038051 0.001200 NO + Energy change -0.000440 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.066276 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2195626607 -0.1603118706 -0.3439372965 + 2 C 0.0258136905 0.4028487555 0.4057544551 + 3 N -1.1252040070 -0.4910463208 0.3071339932 + 4 H 2.1028301928 0.4620121766 -0.2110488317 + 5 H 1.0098451902 -0.2318288951 -1.4121091590 + 6 H 1.4506092429 -1.1602506438 0.0257244330 + 7 H -0.2003007013 1.4069884926 0.0353724511 + 8 H 0.3019943655 0.5251840215 1.4575805954 + 9 H -1.9923935516 -0.0082398103 0.1355102995 + 10 H -0.9887602295 -1.1969583727 -0.3996231995 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2961944785 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517967 + N ( 3) 2.455852 1.460690 + H ( 4) 1.088627 2.167474 3.405443 + H ( 5) 1.090911 2.162351 2.753439 1.765949 + H ( 6) 1.090830 2.148894 2.676161 1.764424 1.767372 + H ( 7) 2.148562 1.093895 2.128811 2.501623 2.499076 3.052264 + H ( 8) 2.134784 1.094340 2.095983 2.455876 3.051105 2.492031 + H ( 9) 3.251101 2.077303 1.007261 4.136677 3.385049 3.632279 + H ( 10) 2.440169 2.058489 1.008184 3.513641 2.439473 2.476447 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.747156 + H ( 9) 2.285716 2.701227 + H ( 10) 2.755255 2.842715 1.645205 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17783 function pairs ( 22273 Cartesian) + Smallest overlap matrix eigenvalue = 6.53E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1012246901 3.50E-02 + 2 -134.9350917841 1.34E-02 + 3 -135.0980203694 3.96E-03 + 4 -135.1191224563 2.89E-03 + 5 -135.1491746358 2.66E-04 + 6 -135.1494247990 6.12E-05 + 7 -135.1494401665 1.10E-05 + 8 -135.1494406944 2.47E-06 + 9 -135.1494407182 7.83E-07 + 10 -135.1494407208 2.21E-07 + 11 -135.1494407210 2.97E-08 + 12 -135.1494407210 4.08E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.30 s wall 27.46 s + SCF energy in the final basis set = -135.1494407210 + Total energy in the final basis set = -135.1494407210 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.981 -0.825 -0.691 -0.562 -0.521 + -0.503 -0.439 -0.419 -0.410 -0.295 + -- Virtual -- + 0.069 0.102 0.108 0.133 0.149 0.155 0.170 0.231 + 0.248 0.290 0.310 0.354 0.368 0.387 0.454 0.463 + 0.471 0.485 0.495 0.506 0.520 0.536 0.558 0.573 + 0.598 0.610 0.646 0.659 0.711 0.816 0.832 0.873 + 0.913 0.958 1.008 1.013 1.031 1.059 1.080 1.098 + 1.121 1.139 1.163 1.168 1.204 1.223 1.269 1.292 + 1.311 1.327 1.358 1.381 1.410 1.442 1.461 1.529 + 1.550 1.566 1.605 1.633 1.703 1.763 1.834 1.853 + 2.216 2.297 2.308 2.340 2.434 2.439 2.490 2.569 + 2.585 2.623 2.655 2.725 2.799 2.801 2.827 2.851 + 2.887 2.910 2.948 2.995 3.015 3.052 3.073 3.081 + 3.102 3.106 3.143 3.157 3.228 3.247 3.280 3.303 + 3.320 3.351 3.363 3.399 3.415 3.434 3.469 3.491 + 3.514 3.536 3.563 3.588 3.637 3.674 3.702 3.739 + 3.764 3.782 3.817 3.845 3.868 3.881 3.899 3.937 + 3.966 3.983 4.011 4.023 4.052 4.078 4.084 4.116 + 4.176 4.191 4.229 4.242 4.267 4.275 4.317 4.385 + 4.397 4.471 4.502 4.634 4.711 4.748 4.792 4.797 + 4.833 4.840 4.857 4.950 4.967 5.026 5.141 5.175 + 5.207 5.280 5.294 5.305 5.324 5.371 5.391 5.471 + 5.481 5.544 5.675 5.746 5.776 5.792 5.845 5.920 + 5.978 6.113 6.167 6.716 11.877 13.037 13.508 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.981 -0.825 -0.691 -0.562 -0.521 + -0.503 -0.439 -0.419 -0.410 -0.295 + -- Virtual -- + 0.069 0.102 0.108 0.133 0.149 0.155 0.170 0.231 + 0.248 0.290 0.310 0.354 0.368 0.387 0.454 0.463 + 0.471 0.485 0.495 0.506 0.520 0.536 0.558 0.573 + 0.598 0.610 0.646 0.659 0.711 0.816 0.832 0.873 + 0.913 0.958 1.008 1.013 1.031 1.059 1.080 1.098 + 1.121 1.139 1.163 1.168 1.204 1.223 1.269 1.292 + 1.311 1.327 1.358 1.381 1.410 1.442 1.461 1.529 + 1.550 1.566 1.605 1.633 1.703 1.763 1.834 1.853 + 2.216 2.297 2.308 2.340 2.434 2.439 2.490 2.569 + 2.585 2.623 2.655 2.725 2.799 2.801 2.827 2.851 + 2.887 2.910 2.948 2.995 3.015 3.052 3.073 3.081 + 3.102 3.106 3.143 3.157 3.228 3.247 3.280 3.303 + 3.320 3.351 3.363 3.399 3.415 3.434 3.469 3.491 + 3.514 3.536 3.563 3.588 3.637 3.674 3.702 3.739 + 3.764 3.782 3.817 3.845 3.868 3.881 3.899 3.937 + 3.966 3.983 4.011 4.023 4.052 4.078 4.084 4.116 + 4.176 4.191 4.229 4.242 4.267 4.275 4.317 4.385 + 4.397 4.471 4.502 4.634 4.711 4.748 4.792 4.797 + 4.833 4.840 4.857 4.950 4.967 5.026 5.141 5.175 + 5.207 5.280 5.294 5.305 5.324 5.371 5.391 5.471 + 5.481 5.544 5.675 5.746 5.776 5.792 5.845 5.920 + 5.978 6.113 6.167 6.716 11.877 13.037 13.508 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.347950 0.000000 + 2 C -0.084724 0.000000 + 3 N -0.431575 0.000000 + 4 H 0.107447 0.000000 + 5 H 0.104867 0.000000 + 6 H 0.117494 0.000000 + 7 H 0.089419 0.000000 + 8 H 0.092907 0.000000 + 9 H 0.176357 0.000000 + 10 H 0.175757 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0653 Y 0.5487 Z -1.0966 + Tot 1.2279 + Quadrupole Moments (Debye-Ang) + XX -19.7126 XY -0.8833 YY -20.7637 + XZ 1.7472 YZ 1.5821 ZZ -22.0568 + Octopole Moments (Debye-Ang^2) + XXX -10.6833 XXY 3.8623 XYY -1.6552 + YYY 3.9163 XXZ -3.1690 XYZ -2.1456 + YYZ -3.5093 XZZ -0.5762 YZZ 2.3805 + ZZZ -6.3095 + Hexadecapole Moments (Debye-Ang^3) + XXXX -152.1514 XXXY -7.0763 XXYY -37.5555 + XYYY -6.7046 YYYY -57.8750 XXXZ 18.5265 + XXYZ 0.8624 XYYZ 7.9299 YYYZ -2.6825 + XXZZ -40.1074 XYZZ -3.1792 YYZZ -20.4670 + XZZZ 17.5051 YZZZ -2.5525 ZZZZ -53.9847 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005417 -0.0006275 -0.0010785 0.0000020 0.0000818 -0.0000952 + 2 0.0002571 -0.0021861 0.0025536 -0.0000911 -0.0001670 -0.0000111 + 3 0.0001916 -0.0016144 -0.0048169 -0.0000479 -0.0000374 0.0001260 + 7 8 9 10 + 1 0.0002042 0.0005477 0.0003016 0.0012056 + 2 0.0009516 0.0003515 -0.0001814 -0.0014771 + 3 0.0017793 0.0003317 0.0014614 0.0026266 + Max gradient component = 4.817E-03 + RMS gradient = 1.373E-03 + Gradient time: CPU 6.17 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2195626607 -0.1603118706 -0.3439372965 + 2 C 0.0258136905 0.4028487555 0.4057544551 + 3 N -1.1252040070 -0.4910463208 0.3071339932 + 4 H 2.1028301928 0.4620121766 -0.2110488317 + 5 H 1.0098451902 -0.2318288951 -1.4121091590 + 6 H 1.4506092429 -1.1602506438 0.0257244330 + 7 H -0.2003007013 1.4069884926 0.0353724511 + 8 H 0.3019943655 0.5251840215 1.4575805954 + 9 H -1.9923935516 -0.0082398103 0.1355102995 + 10 H -0.9887602295 -1.1969583727 -0.3996231995 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149440721 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 110.000 110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011656 0.045072 0.074350 0.081464 0.082891 0.083868 + 0.111852 0.134556 0.159575 0.159997 0.160000 0.163754 + 0.166270 0.235711 0.329483 0.343104 0.345263 0.346796 + 0.348404 0.350176 0.383181 0.458034 0.464161 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00013426 + Step Taken. Stepsize is 0.093853 + + Maximum Tolerance Cnvgd? + Gradient 0.001095 0.000300 NO + Displacement 0.047581 0.001200 NO + Energy change -0.000101 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.082434 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2184070553 -0.1600422915 -0.3445289973 + 2 C 0.0263018450 0.4009646288 0.4140053078 + 3 N -1.1293395329 -0.4909360406 0.3194314151 + 4 H 2.1011351424 0.4638817786 -0.2149865634 + 5 H 0.9998515259 -0.2275208116 -1.4110356961 + 6 H 1.4554045205 -1.1610307702 0.0191001162 + 7 H -0.2032827156 1.4003001611 0.0354607400 + 8 H 0.3050012655 0.5216385505 1.4637213911 + 9 H -1.9833746894 0.0005073751 0.1044797289 + 10 H -0.9861075635 -1.1993650474 -0.3852897020 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2373047346 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520269 + N ( 3) 2.462163 1.462853 + H ( 4) 1.088702 2.168991 3.410755 + H ( 5) 1.090760 2.161844 2.756331 1.766747 + H ( 6) 1.091042 2.153628 2.687030 1.764116 1.767557 + H ( 7) 2.144822 1.093013 2.124852 2.499989 2.487908 3.051545 + H ( 8) 2.137468 1.092767 2.095720 2.459165 3.050948 2.498346 + H ( 9) 3.237096 2.072431 1.008512 4.123105 3.353867 3.630656 + H ( 10) 2.437568 2.055456 1.009465 3.510906 2.437349 2.475072 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.752235 + H ( 9) 2.265593 2.712154 + H ( 10) 2.747381 2.836839 1.635271 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000004 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.49E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0968542560 3.50E-02 + 2 -134.9346801464 1.34E-02 + 3 -135.0981432823 3.96E-03 + 4 -135.1192684796 2.89E-03 + 5 -135.1492579589 2.70E-04 + 6 -135.1495174257 6.12E-05 + 7 -135.1495328348 1.11E-05 + 8 -135.1495333681 2.52E-06 + 9 -135.1495333928 7.97E-07 + 10 -135.1495333955 2.24E-07 + 11 -135.1495333957 3.01E-08 + 12 -135.1495333957 4.14E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 25.89 s + SCF energy in the final basis set = -135.1495333957 + Total energy in the final basis set = -135.1495333957 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.526 -0.982 -0.825 -0.692 -0.561 -0.521 + -0.502 -0.440 -0.419 -0.409 -0.297 + -- Virtual -- + 0.069 0.102 0.108 0.133 0.149 0.154 0.170 0.230 + 0.248 0.290 0.310 0.354 0.368 0.386 0.453 0.464 + 0.472 0.482 0.495 0.505 0.520 0.535 0.558 0.572 + 0.598 0.610 0.643 0.658 0.711 0.814 0.831 0.874 + 0.912 0.960 1.008 1.013 1.035 1.058 1.079 1.098 + 1.121 1.138 1.161 1.166 1.207 1.226 1.267 1.290 + 1.307 1.325 1.358 1.381 1.411 1.439 1.462 1.531 + 1.547 1.566 1.605 1.633 1.700 1.762 1.832 1.855 + 2.215 2.298 2.306 2.338 2.431 2.439 2.486 2.569 + 2.586 2.623 2.653 2.723 2.799 2.800 2.827 2.848 + 2.888 2.909 2.947 2.994 3.015 3.052 3.077 3.083 + 3.103 3.105 3.140 3.158 3.226 3.244 3.284 3.300 + 3.321 3.344 3.366 3.402 3.416 3.431 3.469 3.488 + 3.513 3.530 3.562 3.587 3.635 3.675 3.696 3.737 + 3.765 3.779 3.817 3.846 3.867 3.882 3.898 3.934 + 3.965 3.984 4.009 4.022 4.050 4.075 4.079 4.111 + 4.177 4.193 4.226 4.236 4.267 4.277 4.318 4.375 + 4.404 4.470 4.501 4.639 4.718 4.748 4.791 4.797 + 4.834 4.836 4.860 4.950 4.967 5.028 5.148 5.178 + 5.210 5.280 5.293 5.303 5.326 5.371 5.386 5.468 + 5.479 5.548 5.664 5.738 5.773 5.793 5.843 5.911 + 5.967 6.099 6.169 6.724 11.860 13.001 13.496 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.526 -0.982 -0.825 -0.692 -0.561 -0.521 + -0.502 -0.440 -0.419 -0.409 -0.297 + -- Virtual -- + 0.069 0.102 0.108 0.133 0.149 0.154 0.170 0.230 + 0.248 0.290 0.310 0.354 0.368 0.386 0.453 0.464 + 0.472 0.482 0.495 0.505 0.520 0.535 0.558 0.572 + 0.598 0.610 0.643 0.658 0.711 0.814 0.831 0.874 + 0.912 0.960 1.008 1.013 1.035 1.058 1.079 1.098 + 1.121 1.138 1.161 1.166 1.207 1.226 1.267 1.290 + 1.307 1.325 1.358 1.381 1.411 1.439 1.462 1.531 + 1.547 1.566 1.605 1.633 1.700 1.762 1.832 1.855 + 2.215 2.298 2.306 2.338 2.431 2.439 2.486 2.569 + 2.586 2.623 2.653 2.723 2.799 2.800 2.827 2.848 + 2.888 2.909 2.947 2.994 3.015 3.052 3.077 3.083 + 3.103 3.105 3.140 3.158 3.226 3.244 3.284 3.300 + 3.321 3.344 3.366 3.402 3.416 3.431 3.469 3.488 + 3.513 3.530 3.562 3.587 3.635 3.675 3.696 3.737 + 3.765 3.779 3.817 3.846 3.867 3.882 3.898 3.934 + 3.965 3.984 4.009 4.022 4.050 4.075 4.079 4.111 + 4.177 4.193 4.226 4.236 4.267 4.277 4.318 4.375 + 4.404 4.470 4.501 4.639 4.718 4.748 4.791 4.797 + 4.834 4.836 4.860 4.950 4.967 5.028 5.148 5.178 + 5.210 5.280 5.293 5.303 5.326 5.371 5.386 5.468 + 5.479 5.548 5.664 5.738 5.773 5.793 5.843 5.911 + 5.967 6.099 6.169 6.724 11.860 13.001 13.496 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.347456 0.000000 + 2 C -0.087687 0.000000 + 3 N -0.426456 0.000000 + 4 H 0.107384 0.000000 + 5 H 0.104692 0.000000 + 6 H 0.117433 0.000000 + 7 H 0.090260 0.000000 + 8 H 0.094073 0.000000 + 9 H 0.174079 0.000000 + 10 H 0.173677 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1094 Y 0.5619 Z -1.1483 + Tot 1.2831 + Quadrupole Moments (Debye-Ang) + XX -19.8541 XY -0.9334 YY -20.7498 + XZ 1.9034 YZ 1.5539 ZZ -22.0891 + Octopole Moments (Debye-Ang^2) + XXX -10.2254 XXY 3.9702 XYY -1.6092 + YYY 3.9285 XXZ -3.5668 XYZ -2.1457 + YYZ -3.5900 XZZ -0.4568 YZZ 2.4401 + ZZZ -6.5852 + Hexadecapole Moments (Debye-Ang^3) + XXXX -153.1551 XXXY -7.3393 XXYY -37.5667 + XYYY -6.7676 YYYY -57.7061 XXXZ 19.3572 + XXYZ 0.9164 XYYZ 7.9764 YYYZ -2.6661 + XXZZ -40.3898 XYZZ -3.2361 YYZZ -20.5620 + XZZZ 17.8378 YZZZ -2.4455 ZZZZ -54.4469 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002041 -0.0011051 -0.0000368 0.0000171 -0.0001069 0.0000929 + 2 0.0001003 -0.0009016 0.0023541 -0.0000995 -0.0001101 -0.0001202 + 3 -0.0004884 0.0004505 -0.0029787 0.0000526 0.0000458 0.0000384 + 7 8 9 10 + 1 0.0000182 0.0003809 -0.0001225 0.0006579 + 2 0.0002460 -0.0002263 -0.0001272 -0.0011156 + 3 0.0007031 -0.0001582 0.0006806 0.0016544 + Max gradient component = 2.979E-03 + RMS gradient = 8.697E-04 + Gradient time: CPU 6.02 s wall 6.49 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2184070553 -0.1600422915 -0.3445289973 + 2 C 0.0263018450 0.4009646288 0.4140053078 + 3 N -1.1293395329 -0.4909360406 0.3194314151 + 4 H 2.1011351424 0.4638817786 -0.2149865634 + 5 H 0.9998515259 -0.2275208116 -1.4110356961 + 6 H 1.4554045205 -1.1610307702 0.0191001162 + 7 H -0.2032827156 1.4003001611 0.0354607400 + 8 H 0.3050012655 0.5216385505 1.4637213911 + 9 H -1.9833746894 0.0005073751 0.1044797289 + 10 H -0.9861075635 -1.1993650474 -0.3852897020 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149533396 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 110.000 110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.008505 0.045080 0.070321 0.080023 0.082912 0.083867 + 0.102408 0.134404 0.159234 0.159998 0.160174 0.165335 + 0.167077 0.231551 0.329510 0.342756 0.344318 0.346795 + 0.348398 0.350039 0.392918 0.457756 0.466434 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00006233 + Step Taken. Stepsize is 0.066079 + + Maximum Tolerance Cnvgd? + Gradient 0.000831 0.000300 NO + Displacement 0.029321 0.001200 NO + Energy change -0.000093 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.052544 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2177743017 -0.1601298733 -0.3451806939 + 2 C 0.0273346538 0.3993604879 0.4174828537 + 3 N -1.1325476703 -0.4928431571 0.3294592224 + 4 H 2.1000904483 0.4649114858 -0.2178403062 + 5 H 0.9953951912 -0.2256878411 -1.4109988033 + 6 H 1.4573243689 -1.1614001116 0.0157477244 + 7 H -0.2076126365 1.3966225995 0.0378784886 + 8 H 0.3063547812 0.5205136125 1.4664730444 + 9 H -1.9748666991 0.0065521600 0.0850476670 + 10 H -0.9852498860 -1.1995018296 -0.3777114566 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1856188763 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520471 + N ( 3) 2.467762 1.465982 + H ( 4) 1.088749 2.168928 3.415667 + H ( 5) 1.090742 2.161289 2.762011 1.766609 + H ( 6) 1.090961 2.154585 2.693106 1.764257 1.767637 + H ( 7) 2.145213 1.092626 2.123818 2.501794 2.485632 3.052210 + H ( 8) 2.139170 1.092205 2.095264 2.461197 3.051465 2.501633 + H ( 9) 3.225808 2.067274 1.009274 4.111826 3.333849 3.626134 + H ( 10) 2.436117 2.052808 1.010521 3.509296 2.436996 2.474355 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.752887 + H ( 9) 2.248935 2.715965 + H ( 10) 2.741769 2.833322 1.627284 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000005 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.49E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0933593961 3.49E-02 + 2 -134.9342073889 1.34E-02 + 3 -135.0981594397 3.96E-03 + 4 -135.1193368882 2.89E-03 + 5 -135.1492847617 2.74E-04 + 6 -135.1495525641 6.14E-05 + 7 -135.1495680764 1.12E-05 + 8 -135.1495686198 2.58E-06 + 9 -135.1495686457 8.17E-07 + 10 -135.1495686485 2.26E-07 + 11 -135.1495686487 3.02E-08 + 12 -135.1495686487 4.19E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.34 s wall 25.77 s + SCF energy in the final basis set = -135.1495686487 + Total energy in the final basis set = -135.1495686487 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.825 -0.692 -0.560 -0.520 + -0.501 -0.440 -0.419 -0.409 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.170 0.230 + 0.249 0.290 0.310 0.354 0.367 0.384 0.451 0.464 + 0.472 0.481 0.495 0.505 0.520 0.535 0.558 0.571 + 0.599 0.610 0.641 0.657 0.710 0.812 0.830 0.875 + 0.911 0.961 1.008 1.013 1.037 1.056 1.078 1.098 + 1.121 1.137 1.160 1.165 1.208 1.228 1.265 1.289 + 1.306 1.324 1.358 1.381 1.411 1.437 1.461 1.531 + 1.544 1.566 1.604 1.634 1.697 1.761 1.832 1.856 + 2.214 2.297 2.305 2.336 2.428 2.439 2.484 2.568 + 2.587 2.624 2.652 2.722 2.797 2.801 2.826 2.845 + 2.887 2.907 2.947 2.993 3.013 3.051 3.081 3.085 + 3.103 3.104 3.138 3.160 3.224 3.243 3.286 3.298 + 3.321 3.339 3.367 3.404 3.417 3.428 3.468 3.486 + 3.512 3.528 3.559 3.588 3.632 3.672 3.694 3.736 + 3.765 3.778 3.815 3.845 3.866 3.882 3.896 3.934 + 3.966 3.984 4.007 4.021 4.048 4.071 4.076 4.109 + 4.178 4.192 4.224 4.233 4.267 4.280 4.319 4.366 + 4.412 4.468 4.499 4.641 4.722 4.748 4.790 4.798 + 4.830 4.839 4.863 4.951 4.966 5.029 5.152 5.179 + 5.214 5.279 5.292 5.302 5.326 5.370 5.382 5.466 + 5.478 5.552 5.655 5.732 5.772 5.794 5.844 5.905 + 5.956 6.090 6.169 6.730 11.844 12.959 13.494 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.825 -0.692 -0.560 -0.520 + -0.501 -0.440 -0.419 -0.409 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.170 0.230 + 0.249 0.290 0.310 0.354 0.367 0.384 0.451 0.464 + 0.472 0.481 0.495 0.505 0.520 0.535 0.558 0.571 + 0.599 0.610 0.641 0.657 0.710 0.812 0.830 0.875 + 0.911 0.961 1.008 1.013 1.037 1.056 1.078 1.098 + 1.121 1.137 1.160 1.165 1.208 1.228 1.265 1.289 + 1.306 1.324 1.358 1.381 1.411 1.437 1.461 1.531 + 1.544 1.566 1.604 1.634 1.697 1.761 1.832 1.856 + 2.214 2.297 2.305 2.336 2.428 2.439 2.484 2.568 + 2.587 2.624 2.652 2.722 2.797 2.801 2.826 2.845 + 2.887 2.907 2.947 2.993 3.013 3.051 3.081 3.085 + 3.103 3.104 3.138 3.160 3.224 3.243 3.286 3.298 + 3.321 3.339 3.367 3.404 3.417 3.428 3.468 3.486 + 3.512 3.528 3.559 3.588 3.632 3.672 3.694 3.736 + 3.765 3.778 3.815 3.845 3.866 3.882 3.896 3.934 + 3.966 3.984 4.007 4.021 4.048 4.071 4.076 4.109 + 4.178 4.192 4.224 4.233 4.267 4.280 4.319 4.366 + 4.412 4.468 4.499 4.641 4.722 4.748 4.790 4.798 + 4.830 4.839 4.863 4.951 4.966 5.029 5.152 5.179 + 5.214 5.279 5.292 5.302 5.326 5.370 5.382 5.466 + 5.478 5.552 5.655 5.732 5.772 5.794 5.844 5.905 + 5.956 6.090 6.169 6.730 11.844 12.959 13.494 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.346873 0.000000 + 2 C -0.090215 0.000000 + 3 N -0.421923 0.000000 + 4 H 0.107387 0.000000 + 5 H 0.104458 0.000000 + 6 H 0.117606 0.000000 + 7 H 0.090797 0.000000 + 8 H 0.094969 0.000000 + 9 H 0.171960 0.000000 + 10 H 0.171835 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1455 Y 0.5780 Z -1.1876 + Tot 1.3288 + Quadrupole Moments (Debye-Ang) + XX -19.9619 XY -0.9767 YY -20.7504 + XZ 2.0070 YZ 1.5466 ZZ -22.1097 + Octopole Moments (Debye-Ang^2) + XXX -9.8502 XXY 4.0652 XYY -1.5642 + YYY 4.0036 XXZ -3.8395 XYZ -2.1549 + YYZ -3.6389 XZZ -0.3788 YZZ 2.4944 + ZZZ -6.7827 + Hexadecapole Moments (Debye-Ang^3) + XXXX -153.9918 XXXY -7.5543 XXYY -37.6023 + XYYY -6.8752 YYYY -57.6823 XXXZ 19.9421 + XXYZ 0.9658 XYYZ 8.0303 YYYZ -2.6078 + XXZZ -40.5674 XYZZ -3.2912 YYZZ -20.6361 + XZZZ 18.1018 YZZZ -2.3324 ZZZZ -54.7709 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004574 -0.0003737 -0.0001730 0.0000042 -0.0001600 0.0000977 + 2 -0.0000789 -0.0002187 0.0015889 -0.0000649 -0.0000377 -0.0000946 + 3 -0.0005244 0.0003467 -0.0011162 0.0000548 0.0000712 -0.0000173 + 7 8 9 10 + 1 -0.0002385 0.0000971 -0.0000906 0.0003794 + 2 0.0000256 -0.0003557 0.0000096 -0.0007736 + 3 0.0005196 -0.0002396 0.0000002 0.0009050 + Max gradient component = 1.589E-03 + RMS gradient = 4.742E-04 + Gradient time: CPU 6.10 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2177743017 -0.1601298733 -0.3451806939 + 2 C 0.0273346538 0.3993604879 0.4174828537 + 3 N -1.1325476703 -0.4928431571 0.3294592224 + 4 H 2.1000904483 0.4649114858 -0.2178403062 + 5 H 0.9953951912 -0.2256878411 -1.4109988033 + 6 H 1.4573243689 -1.1614001116 0.0157477244 + 7 H -0.2076126365 1.3966225995 0.0378784886 + 8 H 0.3063547812 0.5205136125 1.4664730444 + 9 H -1.9748666991 0.0065521600 0.0850476670 + 10 H -0.9852498860 -1.1995018296 -0.3777114566 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149568649 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 110.000 110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010697 0.044847 0.054340 0.078472 0.082920 0.083867 + 0.101436 0.134333 0.159603 0.160016 0.160363 0.163538 + 0.166349 0.231529 0.330888 0.342863 0.344518 0.346821 + 0.348406 0.349942 0.382220 0.458109 0.467238 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001095 + Step Taken. Stepsize is 0.012917 + + Maximum Tolerance Cnvgd? + Gradient 0.000483 0.000300 NO + Displacement 0.006272 0.001200 NO + Energy change -0.000035 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.010998 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2180143718 -0.1602654358 -0.3453524393 + 2 C 0.0278520431 0.3992845605 0.4157408930 + 3 N -1.1325640296 -0.4941927673 0.3302412890 + 4 H 2.1004362615 0.4645707091 -0.2176832638 + 5 H 0.9977255564 -0.2265171286 -1.4116384622 + 6 H 1.4563057095 -1.1613027231 0.0167078646 + 7 H -0.2090950708 1.3974996283 0.0394660098 + 8 H 0.3060529150 0.5215349163 1.4651600300 + 9 H -1.9747389828 0.0062599481 0.0873752634 + 10 H -0.9859919210 -1.1984741746 -0.3796594440 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1769662298 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519489 + N ( 3) 2.468431 1.467030 + H ( 4) 1.088755 2.168201 3.416393 + H ( 5) 1.090817 2.161388 2.764766 1.766098 + H ( 6) 1.090846 2.152938 2.691763 1.764457 1.767567 + H ( 7) 2.147407 1.092776 2.125052 2.504080 2.489890 3.053121 + H ( 8) 2.138804 1.092530 2.095080 2.460695 3.051879 2.500607 + H ( 9) 3.226245 2.067042 1.009304 4.112197 3.337180 3.624950 + H ( 10) 2.436534 2.052651 1.010670 3.509700 2.438199 2.474532 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.750798 + H ( 9) 2.248409 2.714003 + H ( 10) 2.741955 2.833932 1.626999 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000005 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0929236792 3.49E-02 + 2 -134.9341075512 1.34E-02 + 3 -135.0981326910 3.96E-03 + 4 -135.1193344003 2.89E-03 + 5 -135.1492910672 2.74E-04 + 6 -135.1495597326 6.15E-05 + 7 -135.1495752963 1.12E-05 + 8 -135.1495758434 2.60E-06 + 9 -135.1495758695 8.22E-07 + 10 -135.1495758724 2.25E-07 + 11 -135.1495758726 3.01E-08 + 12 -135.1495758726 4.21E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.43 s wall 25.77 s + SCF energy in the final basis set = -135.1495758726 + Total energy in the final basis set = -135.1495758726 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.825 -0.692 -0.560 -0.520 + -0.501 -0.440 -0.419 -0.409 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.170 0.230 + 0.249 0.290 0.310 0.354 0.367 0.384 0.451 0.464 + 0.472 0.481 0.495 0.505 0.520 0.535 0.558 0.571 + 0.599 0.610 0.641 0.657 0.710 0.812 0.830 0.874 + 0.911 0.961 1.008 1.013 1.037 1.056 1.078 1.098 + 1.121 1.137 1.160 1.166 1.208 1.228 1.266 1.289 + 1.307 1.324 1.358 1.381 1.412 1.437 1.461 1.531 + 1.543 1.566 1.604 1.634 1.697 1.761 1.833 1.856 + 2.213 2.296 2.304 2.336 2.427 2.439 2.485 2.567 + 2.588 2.624 2.653 2.722 2.796 2.801 2.826 2.844 + 2.887 2.906 2.947 2.994 3.013 3.051 3.081 3.085 + 3.103 3.103 3.139 3.161 3.225 3.243 3.286 3.298 + 3.322 3.339 3.368 3.404 3.416 3.428 3.468 3.486 + 3.511 3.528 3.559 3.588 3.632 3.671 3.693 3.735 + 3.765 3.778 3.815 3.845 3.867 3.881 3.896 3.934 + 3.967 3.984 4.008 4.022 4.048 4.071 4.076 4.109 + 4.177 4.190 4.225 4.233 4.267 4.280 4.319 4.365 + 4.412 4.468 4.498 4.640 4.720 4.748 4.790 4.798 + 4.830 4.839 4.863 4.952 4.966 5.029 5.152 5.179 + 5.214 5.278 5.291 5.303 5.326 5.370 5.382 5.466 + 5.478 5.551 5.655 5.732 5.771 5.794 5.845 5.905 + 5.956 6.089 6.167 6.730 11.841 12.947 13.497 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.825 -0.692 -0.560 -0.520 + -0.501 -0.440 -0.419 -0.409 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.170 0.230 + 0.249 0.290 0.310 0.354 0.367 0.384 0.451 0.464 + 0.472 0.481 0.495 0.505 0.520 0.535 0.558 0.571 + 0.599 0.610 0.641 0.657 0.710 0.812 0.830 0.874 + 0.911 0.961 1.008 1.013 1.037 1.056 1.078 1.098 + 1.121 1.137 1.160 1.166 1.208 1.228 1.266 1.289 + 1.307 1.324 1.358 1.381 1.412 1.437 1.461 1.531 + 1.543 1.566 1.604 1.634 1.697 1.761 1.833 1.856 + 2.213 2.296 2.304 2.336 2.427 2.439 2.485 2.567 + 2.588 2.624 2.653 2.722 2.796 2.801 2.826 2.844 + 2.887 2.906 2.947 2.994 3.013 3.051 3.081 3.085 + 3.103 3.103 3.139 3.161 3.225 3.243 3.286 3.298 + 3.322 3.339 3.368 3.404 3.416 3.428 3.468 3.486 + 3.511 3.528 3.559 3.588 3.632 3.671 3.693 3.735 + 3.765 3.778 3.815 3.845 3.867 3.881 3.896 3.934 + 3.967 3.984 4.008 4.022 4.048 4.071 4.076 4.109 + 4.177 4.190 4.225 4.233 4.267 4.280 4.319 4.365 + 4.412 4.468 4.498 4.640 4.720 4.748 4.790 4.798 + 4.830 4.839 4.863 4.952 4.966 5.029 5.152 5.179 + 5.214 5.278 5.291 5.303 5.326 5.370 5.382 5.466 + 5.478 5.551 5.655 5.732 5.771 5.794 5.845 5.905 + 5.956 6.089 6.167 6.730 11.841 12.947 13.497 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.346762 0.000000 + 2 C -0.090430 0.000000 + 3 N -0.421604 0.000000 + 4 H 0.107437 0.000000 + 5 H 0.104425 0.000000 + 6 H 0.117745 0.000000 + 7 H 0.090776 0.000000 + 8 H 0.095005 0.000000 + 9 H 0.171756 0.000000 + 10 H 0.171652 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1467 Y 0.5833 Z -1.1892 + Tot 1.3327 + Quadrupole Moments (Debye-Ang) + XX -19.9565 XY -0.9825 YY -20.7582 + XZ 2.0004 YZ 1.5571 ZZ -22.1105 + Octopole Moments (Debye-Ang^2) + XXX -9.8501 XXY 4.0771 XYY -1.5572 + YYY 4.0486 XXZ -3.8288 XYZ -2.1624 + YYZ -3.6336 XZZ -0.3818 YZZ 2.5034 + ZZZ -6.7828 + Hexadecapole Moments (Debye-Ang^3) + XXXX -154.0194 XXXY -7.5728 XXYY -37.6271 + XYYY -6.9193 YYYY -57.7512 XXXZ 19.9313 + XXYZ 0.9752 XYYZ 8.0454 YYYZ -2.5751 + XXZZ -40.5561 XYZZ -3.3024 YYZZ -20.6410 + XZZZ 18.1177 YZZZ -2.3074 ZZZZ -54.7553 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002499 0.0004038 -0.0006927 -0.0000004 -0.0000870 0.0000228 + 2 -0.0000879 -0.0003942 0.0012935 -0.0000427 -0.0000268 -0.0000475 + 3 -0.0001967 -0.0006654 -0.0008631 0.0000003 0.0000316 -0.0000098 + 7 8 9 10 + 1 -0.0003278 -0.0000031 -0.0000120 0.0004465 + 2 0.0002182 -0.0001674 0.0000484 -0.0007936 + 3 0.0009316 -0.0000936 0.0000045 0.0008606 + Max gradient component = 1.293E-03 + RMS gradient = 4.624E-04 + Gradient time: CPU 6.21 s wall 6.70 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2180143718 -0.1602654358 -0.3453524393 + 2 C 0.0278520431 0.3992845605 0.4157408930 + 3 N -1.1325640296 -0.4941927673 0.3302412890 + 4 H 2.1004362615 0.4645707091 -0.2176832638 + 5 H 0.9977255564 -0.2265171286 -1.4116384622 + 6 H 1.4563057095 -1.1613027231 0.0167078646 + 7 H -0.2090950708 1.3974996283 0.0394660098 + 8 H 0.3060529150 0.5215349163 1.4651600300 + 9 H -1.9747389828 0.0062599481 0.0873752634 + 10 H -0.9859919210 -1.1984741746 -0.3796594440 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149575873 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 110.000 110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010582 0.037613 0.048407 0.078387 0.082883 0.083867 + 0.103045 0.134339 0.155850 0.159682 0.160054 0.160834 + 0.166588 0.233758 0.326828 0.342927 0.344581 0.346740 + 0.348393 0.349898 0.364288 0.457751 0.465829 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000224 + Step Taken. Stepsize is 0.007282 + + Maximum Tolerance Cnvgd? + Gradient 0.000216 0.000300 YES + Displacement 0.003088 0.001200 NO + Energy change -0.000007 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007522 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2177142284 -0.1603134499 -0.3454210474 + 2 C 0.0279252618 0.3995118247 0.4147717608 + 3 N -1.1321238908 -0.4948916682 0.3302921446 + 4 H 2.1005270046 0.4639009727 -0.2173495488 + 5 H 0.9989069553 -0.2268706462 -1.4120443952 + 6 H 1.4548226586 -1.1613697686 0.0172364975 + 7 H -0.2095317251 1.3984099465 0.0403088757 + 8 H 0.3060680005 0.5224246669 1.4643840562 + 9 H -1.9749230659 0.0053716463 0.0890945012 + 10 H -0.9853885742 -1.1977759915 -0.3809151041 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1827384028 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518847 + N ( 3) 2.467847 1.467245 + H ( 4) 1.088763 2.167810 3.416025 + H ( 5) 1.090867 2.161578 2.765658 1.765794 + H ( 6) 1.090805 2.151841 2.689701 1.764503 1.767482 + H ( 7) 2.148357 1.092889 2.125996 2.505208 2.492226 3.053372 + H ( 8) 2.138370 1.092775 2.095112 2.460028 3.052099 2.499807 + H ( 9) 3.226327 2.067079 1.009332 4.112597 3.339314 3.623480 + H ( 10) 2.435416 2.052133 1.010640 3.508675 2.437891 2.472748 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749624 + H ( 9) 2.249343 2.713243 + H ( 10) 2.742183 2.834092 1.627161 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000005 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0933170597 3.49E-02 + 2 -134.9340834335 1.34E-02 + 3 -135.0981038342 3.97E-03 + 4 -135.1193241370 2.89E-03 + 5 -135.1492924787 2.74E-04 + 6 -135.1495608902 6.16E-05 + 7 -135.1495764834 1.12E-05 + 8 -135.1495770321 2.60E-06 + 9 -135.1495770583 8.23E-07 + 10 -135.1495770612 2.25E-07 + 11 -135.1495770614 3.00E-08 + 12 -135.1495770613 4.21E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.46 s wall 25.57 s + SCF energy in the final basis set = -135.1495770613 + Total energy in the final basis set = -135.1495770613 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.826 -0.692 -0.560 -0.520 + -0.501 -0.440 -0.419 -0.409 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.170 0.230 + 0.249 0.290 0.310 0.354 0.366 0.384 0.451 0.464 + 0.472 0.481 0.495 0.505 0.520 0.535 0.558 0.571 + 0.599 0.610 0.641 0.658 0.711 0.812 0.830 0.875 + 0.911 0.961 1.008 1.013 1.037 1.056 1.078 1.097 + 1.121 1.137 1.161 1.166 1.208 1.228 1.266 1.289 + 1.307 1.324 1.358 1.381 1.412 1.437 1.461 1.531 + 1.544 1.565 1.604 1.634 1.697 1.761 1.833 1.856 + 2.213 2.296 2.304 2.336 2.427 2.439 2.485 2.567 + 2.589 2.625 2.653 2.722 2.796 2.801 2.826 2.844 + 2.887 2.907 2.948 2.994 3.012 3.051 3.081 3.084 + 3.103 3.103 3.139 3.161 3.225 3.243 3.286 3.298 + 3.322 3.339 3.368 3.404 3.416 3.428 3.468 3.486 + 3.511 3.528 3.559 3.587 3.632 3.672 3.693 3.735 + 3.765 3.779 3.815 3.844 3.867 3.881 3.895 3.934 + 3.968 3.984 4.008 4.022 4.048 4.071 4.076 4.109 + 4.178 4.190 4.225 4.233 4.267 4.280 4.319 4.365 + 4.412 4.468 4.498 4.639 4.720 4.748 4.791 4.798 + 4.830 4.840 4.863 4.952 4.966 5.029 5.151 5.179 + 5.214 5.278 5.291 5.303 5.325 5.370 5.382 5.466 + 5.478 5.550 5.655 5.732 5.772 5.794 5.845 5.905 + 5.956 6.089 6.167 6.730 11.841 12.944 13.499 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.826 -0.692 -0.560 -0.520 + -0.501 -0.440 -0.419 -0.409 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.170 0.230 + 0.249 0.290 0.310 0.354 0.366 0.384 0.451 0.464 + 0.472 0.481 0.495 0.505 0.520 0.535 0.558 0.571 + 0.599 0.610 0.641 0.658 0.711 0.812 0.830 0.875 + 0.911 0.961 1.008 1.013 1.037 1.056 1.078 1.097 + 1.121 1.137 1.161 1.166 1.208 1.228 1.266 1.289 + 1.307 1.324 1.358 1.381 1.412 1.437 1.461 1.531 + 1.544 1.565 1.604 1.634 1.697 1.761 1.833 1.856 + 2.213 2.296 2.304 2.336 2.427 2.439 2.485 2.567 + 2.589 2.625 2.653 2.722 2.796 2.801 2.826 2.844 + 2.887 2.907 2.948 2.994 3.012 3.051 3.081 3.084 + 3.103 3.103 3.139 3.161 3.225 3.243 3.286 3.298 + 3.322 3.339 3.368 3.404 3.416 3.428 3.468 3.486 + 3.511 3.528 3.559 3.587 3.632 3.672 3.693 3.735 + 3.765 3.779 3.815 3.844 3.867 3.881 3.895 3.934 + 3.968 3.984 4.008 4.022 4.048 4.071 4.076 4.109 + 4.178 4.190 4.225 4.233 4.267 4.280 4.319 4.365 + 4.412 4.468 4.498 4.639 4.720 4.748 4.791 4.798 + 4.830 4.840 4.863 4.952 4.966 5.029 5.151 5.179 + 5.214 5.278 5.291 5.303 5.325 5.370 5.382 5.466 + 5.478 5.550 5.655 5.732 5.772 5.794 5.845 5.905 + 5.956 6.089 6.167 6.730 11.841 12.944 13.499 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.346804 0.000000 + 2 C -0.090378 0.000000 + 3 N -0.421498 0.000000 + 4 H 0.107459 0.000000 + 5 H 0.104437 0.000000 + 6 H 0.117781 0.000000 + 7 H 0.090748 0.000000 + 8 H 0.094906 0.000000 + 9 H 0.171725 0.000000 + 10 H 0.171625 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1456 Y 0.5853 Z -1.1888 + Tot 1.3330 + Quadrupole Moments (Debye-Ang) + XX -19.9497 XY -0.9836 YY -20.7633 + XZ 1.9925 YZ 1.5629 ZZ -22.1101 + Octopole Moments (Debye-Ang^2) + XXX -9.8639 XXY 4.0781 XYY -1.5525 + YYY 4.0691 XXZ -3.8125 XYZ -2.1643 + YYZ -3.6290 XZZ -0.3852 YZZ 2.5054 + ZZZ -6.7778 + Hexadecapole Moments (Debye-Ang^3) + XXXX -153.9137 XXXY -7.5705 XXYY -37.6338 + XYYY -6.9392 YYYY -57.8013 XXXZ 19.8965 + XXYZ 0.9759 XYYZ 8.0482 YYYZ -2.5627 + XXZZ -40.5271 XYZZ -3.3056 YYZZ -20.6438 + XZZZ 18.1099 YZZZ -2.3016 ZZZZ -54.7395 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000064 0.0006726 -0.0008291 -0.0000044 -0.0000245 -0.0000192 + 2 -0.0000643 -0.0005877 0.0011316 -0.0000353 -0.0000343 -0.0000262 + 3 -0.0000064 -0.0012220 -0.0008279 -0.0000265 0.0000011 -0.0000020 + 7 8 9 10 + 1 -0.0003155 -0.0000142 0.0000005 0.0005275 + 2 0.0003475 -0.0000480 0.0000810 -0.0007643 + 3 0.0011584 0.0000018 0.0000200 0.0009033 + Max gradient component = 1.222E-03 + RMS gradient = 5.229E-04 + Gradient time: CPU 6.05 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2177142284 -0.1603134499 -0.3454210474 + 2 C 0.0279252618 0.3995118247 0.4147717608 + 3 N -1.1321238908 -0.4948916682 0.3302921446 + 4 H 2.1005270046 0.4639009727 -0.2173495488 + 5 H 0.9989069553 -0.2268706462 -1.4120443952 + 6 H 1.4548226586 -1.1613697686 0.0172364975 + 7 H -0.2095317251 1.3984099465 0.0403088757 + 8 H 0.3060680005 0.5224246669 1.4643840562 + 9 H -1.9749230659 0.0053716463 0.0890945012 + 10 H -0.9853885742 -1.1977759915 -0.3809151041 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149577061 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 110.000 110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010734 0.032233 0.052839 0.078468 0.082732 0.083878 + 0.101927 0.134321 0.155041 0.159744 0.160305 0.162858 + 0.166575 0.232207 0.326439 0.342147 0.343822 0.346723 + 0.348492 0.349895 0.365369 0.457706 0.465579 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001508 + + Maximum Tolerance Cnvgd? + Gradient 0.000034 0.000300 YES + Displacement 0.000751 0.001200 YES + Energy change -0.000001 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518847 + N ( 3) 2.467847 1.467245 + H ( 4) 1.088763 2.167810 3.416025 + H ( 5) 1.090867 2.161578 2.765658 1.765794 + H ( 6) 1.090805 2.151841 2.689701 1.764503 1.767482 + H ( 7) 2.148357 1.092889 2.125996 2.505208 2.492226 3.053372 + H ( 8) 2.138370 1.092775 2.095112 2.460028 3.052099 2.499807 + H ( 9) 3.226327 2.067079 1.009332 4.112597 3.339314 3.623480 + H ( 10) 2.435416 2.052133 1.010640 3.508675 2.437891 2.472748 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749624 + H ( 9) 2.249343 2.713243 + H ( 10) 2.742183 2.834092 1.627161 + + Final energy is -135.149577061320 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2177142284 -0.1603134499 -0.3454210474 + 2 C 0.0279252618 0.3995118247 0.4147717608 + 3 N -1.1321238908 -0.4948916682 0.3302921446 + 4 H 2.1005270046 0.4639009727 -0.2173495488 + 5 H 0.9989069553 -0.2268706462 -1.4120443952 + 6 H 1.4548226586 -1.1613697686 0.0172364975 + 7 H -0.2095317251 1.3984099465 0.0403088757 + 8 H 0.3060680005 0.5224246669 1.4643840562 + 9 H -1.9749230659 0.0053716463 0.0890945012 + 10 H -0.9853885742 -1.1977759915 -0.3809151041 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.092775 +H 1 1.092889 2 106.355759 +N 1 1.467245 2 108.971959 3 120.254715 0 +H 4 1.009332 1 111.827304 2 -107.599440 0 +H 4 1.010640 1 110.467709 2 132.936198 0 +C 1 1.518847 2 108.832946 3 -118.010328 0 +H 7 1.088763 1 111.406228 2 55.297043 0 +H 7 1.090805 1 110.006955 2 -64.570587 0 +H 7 1.090867 1 110.777904 2 175.821157 0 +$end + +PES scan, value: 110.0000 energy: -135.1495770613 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518847 + N ( 3) 2.467847 1.467245 + H ( 4) 1.088763 2.167810 3.416025 + H ( 5) 1.090867 2.161578 2.765658 1.765794 + H ( 6) 1.090805 2.151841 2.689701 1.764503 1.767482 + H ( 7) 2.148357 1.092889 2.125996 2.505208 2.492226 3.053372 + H ( 8) 2.138370 1.092775 2.095112 2.460028 3.052099 2.499807 + H ( 9) 3.226327 2.067079 1.009332 4.112597 3.339314 3.623480 + H ( 10) 2.435416 2.052133 1.010640 3.508675 2.437891 2.472748 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749624 + H ( 9) 2.249343 2.713243 + H ( 10) 2.742183 2.834092 1.627161 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000005 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0933170602 3.49E-02 + 2 -134.9340834340 1.34E-02 + 3 -135.0981038347 3.97E-03 + 4 -135.1193241374 2.89E-03 + 5 -135.1492924791 2.74E-04 + 6 -135.1495608907 6.16E-05 + 7 -135.1495764838 1.12E-05 + 8 -135.1495770325 2.60E-06 + 9 -135.1495770588 8.23E-07 + 10 -135.1495770616 2.25E-07 + 11 -135.1495770618 3.00E-08 + 12 -135.1495770618 4.21E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 24.58 s + SCF energy in the final basis set = -135.1495770618 + Total energy in the final basis set = -135.1495770618 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.826 -0.692 -0.560 -0.520 + -0.501 -0.440 -0.419 -0.409 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.170 0.230 + 0.249 0.290 0.310 0.354 0.366 0.384 0.451 0.464 + 0.472 0.481 0.495 0.505 0.520 0.535 0.558 0.571 + 0.599 0.610 0.641 0.658 0.711 0.812 0.830 0.875 + 0.911 0.961 1.008 1.013 1.037 1.056 1.078 1.097 + 1.121 1.137 1.161 1.166 1.208 1.228 1.266 1.289 + 1.307 1.324 1.358 1.381 1.412 1.437 1.461 1.531 + 1.544 1.565 1.604 1.634 1.697 1.761 1.833 1.856 + 2.213 2.296 2.304 2.336 2.427 2.439 2.485 2.567 + 2.589 2.625 2.653 2.722 2.796 2.801 2.826 2.844 + 2.887 2.907 2.948 2.994 3.012 3.051 3.081 3.084 + 3.103 3.103 3.139 3.161 3.225 3.243 3.286 3.298 + 3.322 3.339 3.368 3.404 3.416 3.428 3.468 3.486 + 3.511 3.528 3.559 3.587 3.632 3.672 3.693 3.735 + 3.765 3.779 3.815 3.844 3.867 3.881 3.895 3.934 + 3.968 3.984 4.008 4.022 4.048 4.071 4.076 4.109 + 4.178 4.190 4.225 4.233 4.267 4.280 4.319 4.365 + 4.412 4.468 4.498 4.639 4.720 4.748 4.791 4.798 + 4.830 4.840 4.863 4.952 4.966 5.029 5.151 5.179 + 5.214 5.278 5.291 5.303 5.325 5.370 5.382 5.466 + 5.478 5.550 5.655 5.732 5.772 5.794 5.845 5.905 + 5.956 6.089 6.167 6.730 11.841 12.944 13.499 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.826 -0.692 -0.560 -0.520 + -0.501 -0.440 -0.419 -0.409 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.170 0.230 + 0.249 0.290 0.310 0.354 0.366 0.384 0.451 0.464 + 0.472 0.481 0.495 0.505 0.520 0.535 0.558 0.571 + 0.599 0.610 0.641 0.658 0.711 0.812 0.830 0.875 + 0.911 0.961 1.008 1.013 1.037 1.056 1.078 1.097 + 1.121 1.137 1.161 1.166 1.208 1.228 1.266 1.289 + 1.307 1.324 1.358 1.381 1.412 1.437 1.461 1.531 + 1.544 1.565 1.604 1.634 1.697 1.761 1.833 1.856 + 2.213 2.296 2.304 2.336 2.427 2.439 2.485 2.567 + 2.589 2.625 2.653 2.722 2.796 2.801 2.826 2.844 + 2.887 2.907 2.948 2.994 3.012 3.051 3.081 3.084 + 3.103 3.103 3.139 3.161 3.225 3.243 3.286 3.298 + 3.322 3.339 3.368 3.404 3.416 3.428 3.468 3.486 + 3.511 3.528 3.559 3.587 3.632 3.672 3.693 3.735 + 3.765 3.779 3.815 3.844 3.867 3.881 3.895 3.934 + 3.968 3.984 4.008 4.022 4.048 4.071 4.076 4.109 + 4.178 4.190 4.225 4.233 4.267 4.280 4.319 4.365 + 4.412 4.468 4.498 4.639 4.720 4.748 4.791 4.798 + 4.830 4.840 4.863 4.952 4.966 5.029 5.151 5.179 + 5.214 5.278 5.291 5.303 5.325 5.370 5.382 5.466 + 5.478 5.550 5.655 5.732 5.772 5.794 5.845 5.905 + 5.956 6.089 6.167 6.730 11.841 12.944 13.499 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.346804 0.000000 + 2 C -0.090378 0.000000 + 3 N -0.421498 0.000000 + 4 H 0.107459 0.000000 + 5 H 0.104437 0.000000 + 6 H 0.117781 0.000000 + 7 H 0.090748 0.000000 + 8 H 0.094906 0.000000 + 9 H 0.171725 0.000000 + 10 H 0.171625 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1456 Y 0.5853 Z -1.1888 + Tot 1.3330 + Quadrupole Moments (Debye-Ang) + XX -19.9497 XY -0.9836 YY -20.7633 + XZ 1.9925 YZ 1.5629 ZZ -22.1101 + Octopole Moments (Debye-Ang^2) + XXX -9.8639 XXY 4.0781 XYY -1.5525 + YYY 4.0691 XXZ -3.8125 XYZ -2.1643 + YYZ -3.6290 XZZ -0.3852 YZZ 2.5054 + ZZZ -6.7778 + Hexadecapole Moments (Debye-Ang^3) + XXXX -153.9137 XXXY -7.5705 XXYY -37.6338 + XYYY -6.9392 YYYY -57.8013 XXXZ 19.8965 + XXYZ 0.9759 XYYZ 8.0482 YYYZ -2.5627 + XXZZ -40.5271 XYZZ -3.3056 YYZZ -20.6438 + XZZZ 18.1099 YZZZ -2.3016 ZZZZ -54.7395 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000064 0.0006726 -0.0008291 -0.0000044 -0.0000245 -0.0000192 + 2 -0.0000643 -0.0005877 0.0011316 -0.0000353 -0.0000343 -0.0000262 + 3 -0.0000064 -0.0012220 -0.0008279 -0.0000265 0.0000011 -0.0000020 + 7 8 9 10 + 1 -0.0003155 -0.0000142 0.0000005 0.0005275 + 2 0.0003475 -0.0000480 0.0000810 -0.0007643 + 3 0.0011584 0.0000018 0.0000200 0.0009033 + Max gradient component = 1.222E-03 + RMS gradient = 5.229E-04 + Gradient time: CPU 6.08 s wall 6.61 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2177142284 -0.1603134499 -0.3454210474 + 2 C 0.0279252618 0.3995118247 0.4147717608 + 3 N -1.1321238908 -0.4948916682 0.3302921446 + 4 H 2.1005270046 0.4639009727 -0.2173495488 + 5 H 0.9989069553 -0.2268706462 -1.4120443952 + 6 H 1.4548226586 -1.1613697686 0.0172364975 + 7 H -0.2095317251 1.3984099465 0.0403088757 + 8 H 0.3060680005 0.5224246669 1.4643840562 + 9 H -1.9749230659 0.0053716463 0.0890945012 + 10 H -0.9853885742 -1.1977759915 -0.3809151041 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149577062 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 110.000 120.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056040 0.071864 0.080215 0.082785 + 0.083802 0.101818 0.134304 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218903 0.304779 0.344809 0.344939 + 0.347126 0.347198 0.349560 0.360720 0.458655 0.460846 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01609333 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01396078 + Step Taken. Stepsize is 0.171939 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171936 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.218482 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2351434959 -0.1605761271 -0.3565127334 + 2 C 0.0361465269 0.3991142916 0.3891595707 + 3 N -1.1413621169 -0.4731918557 0.3162032301 + 4 H 2.1191950441 0.4574666573 -0.2085419380 + 5 H 1.0334690588 -0.2165553561 -1.4271170503 + 6 H 1.4608074410 -1.1661002008 0.0010755810 + 7 H -0.2370117725 1.4115434124 0.0812578272 + 8 H 0.2898419530 0.5171136405 1.4455306144 + 9 H -1.9899458057 0.0215847375 0.0841724045 + 10 H -1.0022869714 -1.2420016669 -0.3248697657 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9817633327 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518840 + N ( 3) 2.489589 1.467231 + H ( 4) 1.088770 2.167889 3.431139 + H ( 5) 1.090871 2.161611 2.799092 1.765795 + H ( 6) 1.090813 2.151782 2.711220 1.764478 1.767481 + H ( 7) 2.197827 1.092901 2.103634 2.558507 2.557347 3.087599 + H ( 8) 2.144812 1.092797 2.074712 2.466991 3.056690 2.508151 + H ( 9) 3.260151 2.083410 1.009325 4.142549 3.388472 3.650370 + H ( 10) 2.485272 2.069165 1.010636 3.556034 2.531954 2.485726 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.714299 + H ( 9) 2.237135 2.701162 + H ( 10) 2.791395 2.810409 1.655124 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000002 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2585 shell pairs + There are 17753 function pairs ( 22237 Cartesian) + Smallest overlap matrix eigenvalue = 6.71E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0863793081 3.48E-02 + 2 -134.9331520184 1.34E-02 + 3 -135.0968295946 3.96E-03 + 4 -135.1179569999 2.89E-03 + 5 -135.1478860206 2.71E-04 + 6 -135.1481476613 6.08E-05 + 7 -135.1481629052 1.09E-05 + 8 -135.1481634210 2.70E-06 + 9 -135.1481634489 8.39E-07 + 10 -135.1481634519 2.14E-07 + 11 -135.1481634521 2.98E-08 + 12 -135.1481634522 4.41E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 25.07 s + SCF energy in the final basis set = -135.1481634522 + Total energy in the final basis set = -135.1481634522 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.527 -0.978 -0.825 -0.693 -0.562 -0.515 + -0.501 -0.441 -0.421 -0.411 -0.292 + -- Virtual -- + 0.069 0.102 0.108 0.134 0.149 0.155 0.169 0.231 + 0.250 0.290 0.307 0.354 0.364 0.384 0.457 0.466 + 0.470 0.485 0.496 0.507 0.521 0.535 0.561 0.572 + 0.597 0.607 0.637 0.659 0.717 0.807 0.821 0.871 + 0.915 0.967 1.012 1.018 1.036 1.054 1.076 1.095 + 1.117 1.130 1.157 1.169 1.199 1.227 1.275 1.292 + 1.312 1.329 1.359 1.389 1.405 1.434 1.460 1.524 + 1.550 1.566 1.606 1.632 1.702 1.758 1.837 1.855 + 2.206 2.290 2.303 2.333 2.417 2.431 2.503 2.562 + 2.583 2.627 2.661 2.715 2.791 2.798 2.822 2.847 + 2.882 2.906 2.954 2.992 3.001 3.062 3.065 3.084 + 3.099 3.108 3.146 3.155 3.226 3.251 3.283 3.297 + 3.319 3.348 3.363 3.397 3.416 3.425 3.474 3.492 + 3.510 3.527 3.544 3.575 3.642 3.672 3.709 3.730 + 3.749 3.772 3.802 3.840 3.863 3.878 3.903 3.947 + 3.978 3.988 4.020 4.031 4.045 4.066 4.084 4.105 + 4.176 4.192 4.220 4.246 4.252 4.279 4.318 4.376 + 4.387 4.464 4.491 4.636 4.694 4.743 4.788 4.790 + 4.835 4.844 4.866 4.954 4.996 5.030 5.149 5.158 + 5.187 5.262 5.283 5.301 5.314 5.364 5.379 5.454 + 5.484 5.532 5.668 5.752 5.769 5.790 5.861 5.911 + 5.963 6.115 6.158 6.704 11.816 12.935 13.485 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.527 -0.978 -0.825 -0.693 -0.562 -0.515 + -0.501 -0.441 -0.421 -0.411 -0.292 + -- Virtual -- + 0.069 0.102 0.108 0.134 0.149 0.155 0.169 0.231 + 0.250 0.290 0.307 0.354 0.364 0.384 0.457 0.466 + 0.470 0.485 0.496 0.507 0.521 0.535 0.561 0.572 + 0.597 0.607 0.637 0.659 0.717 0.807 0.821 0.871 + 0.915 0.967 1.012 1.018 1.036 1.054 1.076 1.095 + 1.117 1.130 1.157 1.169 1.199 1.227 1.275 1.292 + 1.312 1.329 1.359 1.389 1.405 1.434 1.460 1.524 + 1.550 1.566 1.606 1.632 1.702 1.758 1.837 1.855 + 2.206 2.290 2.303 2.333 2.417 2.431 2.503 2.562 + 2.583 2.627 2.661 2.715 2.791 2.798 2.822 2.847 + 2.882 2.906 2.954 2.992 3.001 3.062 3.065 3.084 + 3.099 3.108 3.146 3.155 3.226 3.251 3.283 3.297 + 3.319 3.348 3.363 3.397 3.416 3.425 3.474 3.492 + 3.510 3.527 3.544 3.575 3.642 3.672 3.709 3.730 + 3.749 3.772 3.802 3.840 3.863 3.878 3.903 3.947 + 3.978 3.988 4.020 4.031 4.045 4.066 4.084 4.105 + 4.176 4.192 4.220 4.246 4.252 4.279 4.318 4.376 + 4.387 4.464 4.491 4.636 4.694 4.743 4.788 4.790 + 4.835 4.844 4.866 4.954 4.996 5.030 5.149 5.158 + 5.187 5.262 5.283 5.301 5.314 5.364 5.379 5.454 + 5.484 5.532 5.668 5.752 5.769 5.790 5.861 5.911 + 5.963 6.115 6.158 6.704 11.816 12.935 13.485 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.345992 0.000000 + 2 C -0.090274 0.000000 + 3 N -0.435629 0.000000 + 4 H 0.108069 0.000000 + 5 H 0.107032 0.000000 + 6 H 0.116651 0.000000 + 7 H 0.091837 0.000000 + 8 H 0.094446 0.000000 + 9 H 0.177419 0.000000 + 10 H 0.176441 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1308 Y 0.4690 Z -1.1142 + Tot 1.2160 + Quadrupole Moments (Debye-Ang) + XX -19.8140 XY -0.9339 YY -20.3962 + XZ 1.8393 YZ 1.4896 ZZ -22.3003 + Octopole Moments (Debye-Ang^2) + XXX -10.2067 XXY 3.8699 XYY -2.0471 + YYY 3.2612 XXZ -3.5354 XYZ -2.0608 + YYZ -3.1233 XZZ -0.3902 YZZ 2.4081 + ZZZ -6.2318 + Hexadecapole Moments (Debye-Ang^3) + XXXX -155.8806 XXXY -7.0982 XXYY -37.6053 + XYYY -6.1250 YYYY -56.3610 XXXZ 20.2117 + XXYZ 0.8112 XYYZ 7.9572 YYYZ -2.6457 + XXZZ -41.1710 XYZZ -3.2135 YYZZ -20.4710 + XZZZ 18.2557 YZZZ -2.6176 ZZZZ -54.2752 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0033747 0.0079121 -0.0028787 0.0002382 -0.0002680 0.0004836 + 2 -0.0028452 -0.0020675 0.0039799 -0.0001207 0.0002030 -0.0003507 + 3 0.0021929 -0.0110908 -0.0017993 -0.0002829 0.0000533 -0.0003856 + 7 8 9 10 + 1 -0.0046094 -0.0041551 -0.0022986 0.0022012 + 2 0.0006567 0.0018351 0.0015377 -0.0028284 + 3 0.0077631 -0.0008412 0.0027762 0.0016142 + Max gradient component = 1.109E-02 + RMS gradient = 3.542E-03 + Gradient time: CPU 6.12 s wall 6.35 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2351434959 -0.1605761271 -0.3565127334 + 2 C 0.0361465269 0.3991142916 0.3891595707 + 3 N -1.1413621169 -0.4731918557 0.3162032301 + 4 H 2.1191950441 0.4574666573 -0.2085419380 + 5 H 1.0334690588 -0.2165553561 -1.4271170503 + 6 H 1.4608074410 -1.1661002008 0.0010755810 + 7 H -0.2370117725 1.4115434124 0.0812578272 + 8 H 0.2898419530 0.5171136405 1.4455306144 + 9 H -1.9899458057 0.0215847375 0.0841724045 + 10 H -1.0022869714 -1.2420016669 -0.3248697657 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148163452 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 119.851 120.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.968146 0.045000 0.062139 0.073583 0.081645 0.082952 + 0.083828 0.122727 0.137913 0.159999 0.163112 0.225525 + 0.311435 0.344817 0.346584 0.347126 0.347380 0.349574 + 0.361076 0.459170 0.463899 1.037123 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002003 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00074612 + Step Taken. Stepsize is 0.077338 + + Maximum Tolerance Cnvgd? + Gradient 0.004977 0.000300 NO + Displacement 0.035553 0.001200 NO + Energy change 0.001414 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.095252 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2236615085 -0.1573002922 -0.3557352374 + 2 C 0.0342113758 0.4013493698 0.3982697568 + 3 N -1.1390029730 -0.4746204589 0.3144942346 + 4 H 2.1100006504 0.4574143056 -0.2083372727 + 5 H 1.0182409503 -0.2100698954 -1.4258044596 + 6 H 1.4452412759 -1.1642044957 -0.0002757441 + 7 H -0.2186932495 1.4158945978 0.0787369908 + 8 H 0.3024036688 0.5156832011 1.4531009714 + 9 H -1.9816770886 0.0155905493 0.0589484468 + 10 H -0.9903892654 -1.2513393486 -0.3130399460 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1225413257 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.515059 + N ( 3) 2.476304 1.466552 + H ( 4) 1.088668 2.163335 3.420244 + H ( 5) 1.090885 2.160878 2.784300 1.766267 + H ( 6) 1.090553 2.144948 2.693125 1.764892 1.767720 + H ( 7) 2.178094 1.093327 2.115797 2.534544 2.537205 3.071129 + H ( 8) 2.138577 1.094380 2.086811 2.455846 3.054053 2.498080 + H ( 9) 3.236673 2.080326 1.007824 4.124133 3.354836 3.624803 + H ( 10) 2.469973 2.070543 1.009543 3.541641 2.521326 2.457175 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.723601 + H ( 9) 2.251523 2.722275 + H ( 10) 2.804129 2.812994 1.651102 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17759 function pairs ( 22243 Cartesian) + Smallest overlap matrix eigenvalue = 6.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0936463475 3.49E-02 + 2 -134.9340725654 1.34E-02 + 3 -135.0972649739 3.97E-03 + 4 -135.1184374567 2.89E-03 + 5 -135.1484190485 2.69E-04 + 6 -135.1486762451 6.09E-05 + 7 -135.1486915763 1.08E-05 + 8 -135.1486920843 2.66E-06 + 9 -135.1486921115 8.24E-07 + 10 -135.1486921144 2.16E-07 + 11 -135.1486921146 3.02E-08 + 12 -135.1486921146 4.34E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 26.34 s + SCF energy in the final basis set = -135.1486921146 + Total energy in the final basis set = -135.1486921146 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.979 -0.825 -0.693 -0.562 -0.515 + -0.502 -0.442 -0.422 -0.410 -0.293 + -- Virtual -- + 0.069 0.102 0.107 0.133 0.149 0.156 0.169 0.232 + 0.250 0.290 0.309 0.355 0.364 0.384 0.456 0.466 + 0.471 0.484 0.497 0.507 0.520 0.535 0.561 0.571 + 0.597 0.610 0.636 0.659 0.717 0.810 0.826 0.873 + 0.913 0.967 1.011 1.017 1.038 1.054 1.079 1.095 + 1.121 1.134 1.158 1.169 1.202 1.227 1.269 1.292 + 1.310 1.327 1.359 1.389 1.401 1.435 1.463 1.526 + 1.549 1.564 1.607 1.631 1.702 1.760 1.840 1.855 + 2.211 2.295 2.309 2.335 2.424 2.435 2.500 2.565 + 2.585 2.627 2.656 2.716 2.792 2.798 2.823 2.848 + 2.882 2.909 2.952 2.994 3.005 3.063 3.068 3.084 + 3.103 3.107 3.143 3.154 3.224 3.248 3.286 3.298 + 3.321 3.347 3.362 3.399 3.417 3.428 3.473 3.493 + 3.514 3.529 3.547 3.578 3.644 3.673 3.704 3.736 + 3.755 3.779 3.805 3.842 3.868 3.878 3.909 3.941 + 3.977 3.987 4.015 4.030 4.045 4.066 4.083 4.109 + 4.184 4.194 4.220 4.251 4.256 4.284 4.316 4.377 + 4.392 4.464 4.496 4.633 4.707 4.743 4.787 4.794 + 4.836 4.842 4.857 4.955 4.979 5.023 5.147 5.170 + 5.191 5.272 5.286 5.304 5.315 5.370 5.386 5.461 + 5.488 5.537 5.669 5.751 5.774 5.794 5.860 5.911 + 5.967 6.115 6.158 6.710 11.819 12.969 13.517 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.979 -0.825 -0.693 -0.562 -0.515 + -0.502 -0.442 -0.422 -0.410 -0.293 + -- Virtual -- + 0.069 0.102 0.107 0.133 0.149 0.156 0.169 0.232 + 0.250 0.290 0.309 0.355 0.364 0.384 0.456 0.466 + 0.471 0.484 0.497 0.507 0.520 0.535 0.561 0.571 + 0.597 0.610 0.636 0.659 0.717 0.810 0.826 0.873 + 0.913 0.967 1.011 1.017 1.038 1.054 1.079 1.095 + 1.121 1.134 1.158 1.169 1.202 1.227 1.269 1.292 + 1.310 1.327 1.359 1.389 1.401 1.435 1.463 1.526 + 1.549 1.564 1.607 1.631 1.702 1.760 1.840 1.855 + 2.211 2.295 2.309 2.335 2.424 2.435 2.500 2.565 + 2.585 2.627 2.656 2.716 2.792 2.798 2.823 2.848 + 2.882 2.909 2.952 2.994 3.005 3.063 3.068 3.084 + 3.103 3.107 3.143 3.154 3.224 3.248 3.286 3.298 + 3.321 3.347 3.362 3.399 3.417 3.428 3.473 3.493 + 3.514 3.529 3.547 3.578 3.644 3.673 3.704 3.736 + 3.755 3.779 3.805 3.842 3.868 3.878 3.909 3.941 + 3.977 3.987 4.015 4.030 4.045 4.066 4.083 4.109 + 4.184 4.194 4.220 4.251 4.256 4.284 4.316 4.377 + 4.392 4.464 4.496 4.633 4.707 4.743 4.787 4.794 + 4.836 4.842 4.857 4.955 4.979 5.023 5.147 5.170 + 5.191 5.272 5.286 5.304 5.315 5.370 5.386 5.461 + 5.488 5.537 5.669 5.751 5.774 5.794 5.860 5.911 + 5.967 6.115 6.158 6.710 11.819 12.969 13.517 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.345916 0.000000 + 2 C -0.088485 0.000000 + 3 N -0.435002 0.000000 + 4 H 0.107093 0.000000 + 5 H 0.107152 0.000000 + 6 H 0.115227 0.000000 + 7 H 0.092625 0.000000 + 8 H 0.092902 0.000000 + 9 H 0.177343 0.000000 + 10 H 0.177061 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1407 Y 0.4573 Z -1.1247 + Tot 1.2223 + Quadrupole Moments (Debye-Ang) + XX -19.9335 XY -0.8807 YY -20.3449 + XZ 1.9252 YZ 1.4396 ZZ -22.3010 + Octopole Moments (Debye-Ang^2) + XXX -10.0098 XXY 3.8482 XYY -2.0167 + YYY 3.1439 XXZ -3.7117 XYZ -2.0150 + YYZ -3.1598 XZZ -0.2959 YZZ 2.3925 + ZZZ -6.3222 + Hexadecapole Moments (Debye-Ang^3) + XXXX -154.8101 XXXY -7.2765 XXYY -37.4146 + XYYY -6.1888 YYYY -56.3275 XXXZ 20.3127 + XXYZ 0.7768 XYYZ 7.8456 YYYZ -2.7442 + XXZZ -40.9336 XYZZ -3.2770 YYZZ -20.5449 + XZZZ 18.0473 YZZZ -2.6784 ZZZZ -54.4837 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005810 0.0060169 -0.0022352 -0.0002195 -0.0000770 -0.0001608 + 2 -0.0016428 -0.0016718 0.0013525 0.0000709 0.0000923 0.0000001 + 3 0.0022200 -0.0086397 -0.0038994 -0.0000912 -0.0000733 -0.0000638 + 7 8 9 10 + 1 -0.0020758 -0.0021130 -0.0010071 0.0012906 + 2 0.0013986 0.0017817 0.0009572 -0.0023387 + 3 0.0058017 0.0000032 0.0025492 0.0021932 + Max gradient component = 8.640E-03 + RMS gradient = 2.656E-03 + Gradient time: CPU 6.05 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2236615085 -0.1573002922 -0.3557352374 + 2 C 0.0342113758 0.4013493698 0.3982697568 + 3 N -1.1390029730 -0.4746204589 0.3144942346 + 4 H 2.1100006504 0.4574143056 -0.2083372727 + 5 H 1.0182409503 -0.2100698954 -1.4258044596 + 6 H 1.4452412759 -1.1642044957 -0.0002757441 + 7 H -0.2186932495 1.4158945978 0.0787369908 + 8 H 0.3024036688 0.5156832011 1.4531009714 + 9 H -1.9816770886 0.0155905493 0.0589484468 + 10 H -0.9903892654 -1.2513393486 -0.3130399460 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148692115 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 120.000 120.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.957662 0.032066 0.045002 0.070556 0.079517 0.082789 + 0.083813 0.106383 0.134634 0.159900 0.160000 0.166166 + 0.237325 0.331813 0.344767 0.346709 0.347135 0.348826 + 0.350823 0.376675 0.458723 0.464931 1.053158 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000001 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00073140 + Step Taken. Stepsize is 0.145926 + + Maximum Tolerance Cnvgd? + Gradient 0.002384 0.000300 NO + Displacement 0.074477 0.001200 NO + Energy change -0.000529 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.145427 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2112118649 -0.1530392061 -0.3551421059 + 2 C 0.0282213249 0.3997921391 0.4169436572 + 3 N -1.1426134574 -0.4702794650 0.3203483242 + 4 H 2.1009593256 0.4587117152 -0.2127839721 + 5 H 0.9956806673 -0.2000206180 -1.4232150287 + 6 H 1.4379328884 -1.1622416794 -0.0086339334 + 7 H -0.2014837346 1.4107688314 0.0707423201 + 8 H 0.3162681685 0.5072377945 1.4680955914 + 9 H -1.9680762291 0.0151414064 0.0102899257 + 10 H -0.9741039654 -1.2576733853 -0.2862870379 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2449520112 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516972 + N ( 3) 2.469296 1.461920 + H ( 4) 1.089108 2.167088 3.415848 + H ( 5) 1.090615 2.163778 2.772247 1.766554 + H ( 6) 1.090853 2.146707 2.691888 1.763171 1.767059 + H ( 7) 2.150019 1.093020 2.118106 2.507597 2.501950 3.051945 + H ( 8) 2.135670 1.095188 2.097904 2.452108 3.053112 2.495200 + H ( 9) 3.204637 2.073289 1.006558 4.099215 3.299255 3.603816 + H ( 10) 2.449605 2.060675 1.008162 3.522413 2.508244 2.429840 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742708 + H ( 9) 2.252172 2.754194 + H ( 10) 2.800892 2.803182 1.641949 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000005 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17759 function pairs ( 22243 Cartesian) + Smallest overlap matrix eigenvalue = 6.47E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1007046628 3.50E-02 + 2 -134.9347635488 1.34E-02 + 3 -135.0977401543 3.96E-03 + 4 -135.1189758192 2.88E-03 + 5 -135.1488566607 2.67E-04 + 6 -135.1491096574 6.07E-05 + 7 -135.1491249001 1.06E-05 + 8 -135.1491253919 2.61E-06 + 9 -135.1491254182 8.07E-07 + 10 -135.1491254210 2.18E-07 + 11 -135.1491254212 3.07E-08 + 12 -135.1491254212 4.16E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.12 s wall 25.53 s + SCF energy in the final basis set = -135.1491254212 + Total energy in the final basis set = -135.1491254212 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.981 -0.825 -0.692 -0.563 -0.516 + -0.503 -0.443 -0.421 -0.407 -0.295 + -- Virtual -- + 0.069 0.102 0.108 0.132 0.149 0.156 0.168 0.232 + 0.250 0.290 0.310 0.356 0.365 0.384 0.455 0.465 + 0.473 0.481 0.497 0.506 0.519 0.535 0.560 0.570 + 0.597 0.613 0.633 0.658 0.717 0.811 0.830 0.874 + 0.910 0.967 1.010 1.017 1.040 1.053 1.084 1.095 + 1.124 1.139 1.158 1.167 1.206 1.229 1.262 1.291 + 1.302 1.324 1.361 1.390 1.399 1.436 1.467 1.528 + 1.549 1.564 1.608 1.630 1.702 1.762 1.842 1.854 + 2.216 2.297 2.317 2.335 2.430 2.440 2.494 2.570 + 2.583 2.627 2.650 2.716 2.795 2.797 2.824 2.849 + 2.882 2.913 2.947 2.993 3.010 3.064 3.075 3.086 + 3.103 3.110 3.134 3.158 3.219 3.241 3.288 3.300 + 3.323 3.341 3.363 3.403 3.419 3.431 3.472 3.490 + 3.514 3.529 3.551 3.583 3.646 3.673 3.701 3.740 + 3.758 3.781 3.809 3.844 3.871 3.880 3.913 3.933 + 3.975 3.986 4.008 4.028 4.045 4.063 4.082 4.111 + 4.187 4.207 4.218 4.250 4.260 4.291 4.314 4.373 + 4.403 4.464 4.499 4.636 4.725 4.740 4.785 4.795 + 4.833 4.840 4.853 4.954 4.966 5.021 5.156 5.182 + 5.195 5.279 5.287 5.307 5.320 5.373 5.390 5.466 + 5.486 5.548 5.668 5.752 5.782 5.799 5.856 5.909 + 5.968 6.110 6.170 6.720 11.825 13.023 13.516 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.981 -0.825 -0.692 -0.563 -0.516 + -0.503 -0.443 -0.421 -0.407 -0.295 + -- Virtual -- + 0.069 0.102 0.108 0.132 0.149 0.156 0.168 0.232 + 0.250 0.290 0.310 0.356 0.365 0.384 0.455 0.465 + 0.473 0.481 0.497 0.506 0.519 0.535 0.560 0.570 + 0.597 0.613 0.633 0.658 0.717 0.811 0.830 0.874 + 0.910 0.967 1.010 1.017 1.040 1.053 1.084 1.095 + 1.124 1.139 1.158 1.167 1.206 1.229 1.262 1.291 + 1.302 1.324 1.361 1.390 1.399 1.436 1.467 1.528 + 1.549 1.564 1.608 1.630 1.702 1.762 1.842 1.854 + 2.216 2.297 2.317 2.335 2.430 2.440 2.494 2.570 + 2.583 2.627 2.650 2.716 2.795 2.797 2.824 2.849 + 2.882 2.913 2.947 2.993 3.010 3.064 3.075 3.086 + 3.103 3.110 3.134 3.158 3.219 3.241 3.288 3.300 + 3.323 3.341 3.363 3.403 3.419 3.431 3.472 3.490 + 3.514 3.529 3.551 3.583 3.646 3.673 3.701 3.740 + 3.758 3.781 3.809 3.844 3.871 3.880 3.913 3.933 + 3.975 3.986 4.008 4.028 4.045 4.063 4.082 4.111 + 4.187 4.207 4.218 4.250 4.260 4.291 4.314 4.373 + 4.403 4.464 4.499 4.636 4.725 4.740 4.785 4.795 + 4.833 4.840 4.853 4.954 4.966 5.021 5.156 5.182 + 5.195 5.279 5.287 5.307 5.320 5.373 5.390 5.466 + 5.486 5.548 5.668 5.752 5.782 5.799 5.856 5.909 + 5.968 6.110 6.170 6.720 11.825 13.023 13.516 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.346596 0.000000 + 2 C -0.087611 0.000000 + 3 N -0.430220 0.000000 + 4 H 0.106304 0.000000 + 5 H 0.107397 0.000000 + 6 H 0.113238 0.000000 + 7 H 0.093289 0.000000 + 8 H 0.091460 0.000000 + 9 H 0.176579 0.000000 + 10 H 0.176159 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1784 Y 0.4363 Z -1.1666 + Tot 1.2583 + Quadrupole Moments (Debye-Ang) + XX -20.1482 XY -0.8524 YY -20.3086 + XZ 2.1117 YZ 1.3291 ZZ -22.3031 + Octopole Moments (Debye-Ang^2) + XXX -9.3799 XXY 3.8693 XYY -1.9327 + YYY 2.9484 XXZ -4.1885 XYZ -1.9398 + YYZ -3.2578 XZZ -0.1143 YZZ 2.3701 + ZZZ -6.6161 + Hexadecapole Moments (Debye-Ang^3) + XXXX -154.6076 XXXY -7.5144 XXYY -37.2395 + XYYY -6.1671 YYYY -55.9361 XXXZ 21.0087 + XXYZ 0.7517 XYYZ 7.7439 YYYZ -2.9306 + XXZZ -40.9276 XYZZ -3.3185 YYZZ -20.6442 + XZZZ 18.1135 YZZZ -2.7054 ZZZZ -55.1218 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010145 -0.0000473 -0.0002983 -0.0000170 0.0002424 -0.0003713 + 2 0.0001340 -0.0024329 0.0010490 -0.0000131 -0.0000993 0.0002159 + 3 0.0008415 -0.0028755 -0.0048753 -0.0000570 -0.0000503 0.0001692 + 7 8 9 10 + 1 0.0002940 0.0002077 0.0002703 0.0007341 + 2 0.0010474 0.0008204 -0.0000843 -0.0006371 + 3 0.0018093 0.0007039 0.0017990 0.0025352 + Max gradient component = 4.875E-03 + RMS gradient = 1.385E-03 + Gradient time: CPU 6.05 s wall 6.52 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2112118649 -0.1530392061 -0.3551421059 + 2 C 0.0282213249 0.3997921391 0.4169436572 + 3 N -1.1426134574 -0.4702794650 0.3203483242 + 4 H 2.1009593256 0.4587117152 -0.2127839721 + 5 H 0.9956806673 -0.2000206180 -1.4232150287 + 6 H 1.4379328884 -1.1622416794 -0.0086339334 + 7 H -0.2014837346 1.4107688314 0.0707423201 + 8 H 0.3162681685 0.5072377945 1.4680955914 + 9 H -1.9680762291 0.0151414064 0.0102899257 + 10 H -0.9741039654 -1.2576733853 -0.2862870379 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149125421 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 120.000 120.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.943551 0.022566 0.045001 0.072084 0.080131 0.082858 + 0.083813 0.113615 0.135567 0.159917 0.160000 0.161327 + 0.166330 0.239388 0.333311 0.344818 0.346990 0.347137 + 0.349515 0.360239 0.375166 0.459668 0.471860 1.077180 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000105 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00011188 + Step Taken. Stepsize is 0.060465 + + Maximum Tolerance Cnvgd? + Gradient 0.001687 0.000300 NO + Displacement 0.030605 0.001200 NO + Energy change -0.000433 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.056351 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2099106625 -0.1525222145 -0.3551960631 + 2 C 0.0273458827 0.3985094524 0.4235899460 + 3 N -1.1464783754 -0.4684843237 0.3263156100 + 4 H 2.0990435081 0.4607729832 -0.2151546663 + 5 H 0.9882152280 -0.1971723377 -1.4220199889 + 6 H 1.4424775708 -1.1624260853 -0.0132149109 + 7 H -0.2010422378 1.4064207693 0.0693318214 + 8 H 0.3195618896 0.5037795892 1.4726603664 + 9 H -1.9610626946 0.0191507626 -0.0102288980 + 10 H -0.9739745807 -1.2596310626 -0.2757254760 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2031927867 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519409 + N ( 3) 2.473229 1.462533 + H ( 4) 1.089174 2.168825 3.419082 + H ( 5) 1.090530 2.164343 2.772581 1.767302 + H ( 6) 1.091304 2.151724 2.701764 1.762565 1.767145 + H ( 7) 2.145068 1.092495 2.115457 2.503113 2.491982 3.050729 + H ( 8) 2.136472 1.094084 2.099685 2.452983 3.052475 2.499001 + H ( 9) 3.194299 2.070237 1.007272 4.089192 3.276918 3.602807 + H ( 10) 2.449767 2.059397 1.009021 3.522343 2.508585 2.432612 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.747890 + H ( 9) 2.242436 2.763164 + H ( 10) 2.797199 2.799948 1.637105 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000006 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17759 function pairs ( 22243 Cartesian) + Smallest overlap matrix eigenvalue = 6.46E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0974228870 3.50E-02 + 2 -134.9344889182 1.34E-02 + 3 -135.0978258566 3.96E-03 + 4 -135.1190860474 2.88E-03 + 5 -135.1489308423 2.69E-04 + 6 -135.1491894105 6.06E-05 + 7 -135.1492046247 1.06E-05 + 8 -135.1492051147 2.62E-06 + 9 -135.1492051412 8.11E-07 + 10 -135.1492051441 2.20E-07 + 11 -135.1492051443 3.10E-08 + 12 -135.1492051443 4.16E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.14 s wall 25.76 s + SCF energy in the final basis set = -135.1492051443 + Total energy in the final basis set = -135.1492051443 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.526 -0.981 -0.825 -0.692 -0.563 -0.516 + -0.503 -0.443 -0.421 -0.407 -0.296 + -- Virtual -- + 0.069 0.102 0.108 0.132 0.149 0.156 0.168 0.232 + 0.250 0.290 0.310 0.355 0.365 0.383 0.454 0.465 + 0.474 0.480 0.497 0.506 0.519 0.535 0.560 0.570 + 0.597 0.614 0.631 0.658 0.717 0.810 0.831 0.874 + 0.909 0.969 1.009 1.017 1.040 1.053 1.086 1.095 + 1.124 1.139 1.157 1.165 1.207 1.231 1.260 1.290 + 1.300 1.324 1.361 1.391 1.399 1.435 1.468 1.528 + 1.547 1.564 1.608 1.631 1.700 1.762 1.842 1.854 + 2.216 2.296 2.320 2.334 2.429 2.441 2.491 2.570 + 2.581 2.626 2.648 2.715 2.795 2.797 2.824 2.848 + 2.883 2.913 2.945 2.992 3.010 3.065 3.078 3.087 + 3.102 3.111 3.131 3.159 3.217 3.239 3.289 3.299 + 3.322 3.338 3.364 3.404 3.420 3.430 3.471 3.488 + 3.514 3.527 3.549 3.584 3.645 3.670 3.702 3.740 + 3.759 3.779 3.808 3.845 3.870 3.881 3.914 3.932 + 3.973 3.985 4.007 4.026 4.043 4.062 4.081 4.110 + 4.185 4.210 4.216 4.246 4.259 4.293 4.313 4.367 + 4.408 4.464 4.496 4.639 4.730 4.738 4.784 4.796 + 4.830 4.840 4.854 4.953 4.966 5.022 5.161 5.181 + 5.198 5.279 5.286 5.306 5.322 5.372 5.389 5.464 + 5.484 5.550 5.662 5.749 5.781 5.800 5.854 5.904 + 5.960 6.101 6.171 6.724 11.820 13.008 13.503 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.526 -0.981 -0.825 -0.692 -0.563 -0.516 + -0.503 -0.443 -0.421 -0.407 -0.296 + -- Virtual -- + 0.069 0.102 0.108 0.132 0.149 0.156 0.168 0.232 + 0.250 0.290 0.310 0.355 0.365 0.383 0.454 0.465 + 0.474 0.480 0.497 0.506 0.519 0.535 0.560 0.570 + 0.597 0.614 0.631 0.658 0.717 0.810 0.831 0.874 + 0.909 0.969 1.009 1.017 1.040 1.053 1.086 1.095 + 1.124 1.139 1.157 1.165 1.207 1.231 1.260 1.290 + 1.300 1.324 1.361 1.391 1.399 1.435 1.468 1.528 + 1.547 1.564 1.608 1.631 1.700 1.762 1.842 1.854 + 2.216 2.296 2.320 2.334 2.429 2.441 2.491 2.570 + 2.581 2.626 2.648 2.715 2.795 2.797 2.824 2.848 + 2.883 2.913 2.945 2.992 3.010 3.065 3.078 3.087 + 3.102 3.111 3.131 3.159 3.217 3.239 3.289 3.299 + 3.322 3.338 3.364 3.404 3.420 3.430 3.471 3.488 + 3.514 3.527 3.549 3.584 3.645 3.670 3.702 3.740 + 3.759 3.779 3.808 3.845 3.870 3.881 3.914 3.932 + 3.973 3.985 4.007 4.026 4.043 4.062 4.081 4.110 + 4.185 4.210 4.216 4.246 4.259 4.293 4.313 4.367 + 4.408 4.464 4.496 4.639 4.730 4.738 4.784 4.796 + 4.830 4.840 4.854 4.953 4.966 5.022 5.161 5.181 + 5.198 5.279 5.286 5.306 5.322 5.372 5.389 5.464 + 5.484 5.550 5.662 5.749 5.781 5.800 5.854 5.904 + 5.960 6.101 6.171 6.724 11.820 13.008 13.503 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.346516 0.000000 + 2 C -0.088867 0.000000 + 3 N -0.427652 0.000000 + 4 H 0.106148 0.000000 + 5 H 0.107287 0.000000 + 6 H 0.113016 0.000000 + 7 H 0.093731 0.000000 + 8 H 0.092154 0.000000 + 9 H 0.175571 0.000000 + 10 H 0.175129 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2064 Y 0.4347 Z -1.1916 + Tot 1.2851 + Quadrupole Moments (Debye-Ang) + XX -20.2554 XY -0.8627 YY -20.2948 + XZ 2.2093 YZ 1.2958 ZZ -22.3070 + Octopole Moments (Debye-Ang^2) + XXX -9.0255 XXY 3.8953 XYY -1.9066 + YYY 2.9097 XXZ -4.4269 XYZ -1.9206 + YYZ -3.3014 XZZ -0.0462 YZZ 2.3809 + ZZZ -6.7684 + Hexadecapole Moments (Debye-Ang^3) + XXXX -155.4203 XXXY -7.6324 XXYY -37.2280 + XYYY -6.1636 YYYY -55.7694 XXXZ 21.4924 + XXYZ 0.7672 XYYZ 7.7494 YYYZ -2.9661 + XXZZ -41.0846 XYZZ -3.3324 YYZZ -20.6850 + XZZZ 18.2953 YZZZ -2.6706 ZZZZ -55.4197 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004715 -0.0012629 0.0001943 0.0000312 0.0001267 -0.0001057 + 2 0.0003007 -0.0015027 0.0011761 -0.0000864 -0.0001168 0.0000007 + 3 0.0001679 -0.0005307 -0.0037487 0.0000454 -0.0000049 0.0001285 + 7 8 9 10 + 1 0.0003769 0.0005060 0.0001721 0.0004328 + 2 0.0005637 0.0004059 -0.0000909 -0.0006504 + 3 0.0007038 0.0002892 0.0010971 0.0018525 + Max gradient component = 3.749E-03 + RMS gradient = 9.445E-04 + Gradient time: CPU 6.08 s wall 6.55 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2099106625 -0.1525222145 -0.3551960631 + 2 C 0.0273458827 0.3985094524 0.4235899460 + 3 N -1.1464783754 -0.4684843237 0.3263156100 + 4 H 2.0990435081 0.4607729832 -0.2151546663 + 5 H 0.9882152280 -0.1971723377 -1.4220199889 + 6 H 1.4424775708 -1.1624260853 -0.0132149109 + 7 H -0.2010422378 1.4064207693 0.0693318214 + 8 H 0.3195618896 0.5037795892 1.4726603664 + 9 H -1.9610626946 0.0191507626 -0.0102288980 + 10 H -0.9739745807 -1.2596310626 -0.2757254760 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149205144 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 120.000 120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014861 0.045007 0.073115 0.080301 0.082775 0.083810 + 0.108876 0.134998 0.159366 0.159996 0.160000 0.162526 + 0.166339 0.232326 0.326295 0.343048 0.344823 0.347131 + 0.347545 0.349673 0.380089 0.457504 0.461735 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00007829 + Step Taken. Stepsize is 0.059727 + + Maximum Tolerance Cnvgd? + Gradient 0.000948 0.000300 NO + Displacement 0.027300 0.001200 NO + Energy change -0.000080 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.050515 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2098585839 -0.1527289757 -0.3558449874 + 2 C 0.0280190931 0.3971820341 0.4279061516 + 3 N -1.1505802576 -0.4675145315 0.3345334938 + 4 H 2.0977979396 0.4629048894 -0.2182342254 + 5 H 0.9829184070 -0.1961704905 -1.4215281088 + 6 H 1.4470694621 -1.1625937967 -0.0164398389 + 7 H -0.2041194732 1.4024044223 0.0702833063 + 8 H 0.3204830875 0.5004235241 1.4757519026 + 9 H -1.9529592639 0.0236515759 -0.0284362495 + 10 H -0.9744907255 -1.2591611186 -0.2676337037 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1433163853 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520991 + N ( 3) 2.479392 1.464758 + H ( 4) 1.089210 2.169286 3.423915 + H ( 5) 1.090445 2.164326 2.776544 1.767838 + H ( 6) 1.091463 2.155005 2.711845 1.762502 1.767394 + H ( 7) 2.144612 1.091904 2.112395 2.502943 2.487971 3.051747 + H ( 8) 2.138304 1.092783 2.098407 2.455574 3.052588 2.502291 + H ( 9) 3.184607 2.066893 1.008367 4.078922 3.257055 3.601044 + H ( 10) 2.450175 2.057249 1.010108 3.522344 2.508560 2.436468 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.750463 + H ( 9) 2.229158 2.767388 + H ( 10) 2.791342 2.795083 1.631019 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000006 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2588 shell pairs + There are 17768 function pairs ( 22252 Cartesian) + Smallest overlap matrix eigenvalue = 6.46E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0932450358 3.49E-02 + 2 -134.9340741316 1.34E-02 + 3 -135.0978920039 3.96E-03 + 4 -135.1191737624 2.88E-03 + 5 -135.1489717254 2.73E-04 + 6 -135.1492386620 6.06E-05 + 7 -135.1492538757 1.06E-05 + 8 -135.1492543693 2.66E-06 + 9 -135.1492543966 8.24E-07 + 10 -135.1492543996 2.21E-07 + 11 -135.1492543998 3.12E-08 + 12 -135.1492543998 4.19E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.21 s wall 25.66 s + SCF energy in the final basis set = -135.1492543998 + Total energy in the final basis set = -135.1492543998 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.692 -0.562 -0.516 + -0.502 -0.444 -0.421 -0.407 -0.297 + -- Virtual -- + 0.068 0.102 0.108 0.132 0.149 0.156 0.168 0.231 + 0.251 0.290 0.310 0.355 0.365 0.382 0.453 0.464 + 0.474 0.479 0.497 0.505 0.519 0.535 0.561 0.569 + 0.597 0.614 0.629 0.657 0.717 0.808 0.830 0.873 + 0.908 0.970 1.009 1.017 1.040 1.053 1.087 1.096 + 1.124 1.137 1.155 1.164 1.208 1.233 1.259 1.289 + 1.300 1.323 1.361 1.391 1.399 1.433 1.467 1.528 + 1.544 1.564 1.609 1.632 1.697 1.761 1.842 1.855 + 2.216 2.294 2.323 2.331 2.425 2.441 2.489 2.567 + 2.581 2.627 2.648 2.714 2.794 2.796 2.824 2.846 + 2.883 2.911 2.944 2.992 3.010 3.065 3.081 3.089 + 3.101 3.112 3.128 3.161 3.216 3.237 3.288 3.299 + 3.321 3.336 3.366 3.405 3.421 3.427 3.470 3.485 + 3.512 3.525 3.547 3.585 3.644 3.665 3.702 3.739 + 3.760 3.777 3.806 3.846 3.867 3.882 3.915 3.931 + 3.973 3.985 4.005 4.024 4.039 4.061 4.079 4.109 + 4.183 4.210 4.214 4.240 4.258 4.294 4.313 4.360 + 4.414 4.464 4.492 4.642 4.734 4.737 4.784 4.797 + 4.827 4.842 4.857 4.954 4.967 5.025 5.162 5.182 + 5.204 5.278 5.285 5.304 5.322 5.370 5.386 5.462 + 5.481 5.552 5.655 5.744 5.779 5.799 5.853 5.898 + 5.949 6.091 6.170 6.728 11.812 12.975 13.494 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.692 -0.562 -0.516 + -0.502 -0.444 -0.421 -0.407 -0.297 + -- Virtual -- + 0.068 0.102 0.108 0.132 0.149 0.156 0.168 0.231 + 0.251 0.290 0.310 0.355 0.365 0.382 0.453 0.464 + 0.474 0.479 0.497 0.505 0.519 0.535 0.561 0.569 + 0.597 0.614 0.629 0.657 0.717 0.808 0.830 0.873 + 0.908 0.970 1.009 1.017 1.040 1.053 1.087 1.096 + 1.124 1.137 1.155 1.164 1.208 1.233 1.259 1.289 + 1.300 1.323 1.361 1.391 1.399 1.433 1.467 1.528 + 1.544 1.564 1.609 1.632 1.697 1.761 1.842 1.855 + 2.216 2.294 2.323 2.331 2.425 2.441 2.489 2.567 + 2.581 2.627 2.648 2.714 2.794 2.796 2.824 2.846 + 2.883 2.911 2.944 2.992 3.010 3.065 3.081 3.089 + 3.101 3.112 3.128 3.161 3.216 3.237 3.288 3.299 + 3.321 3.336 3.366 3.405 3.421 3.427 3.470 3.485 + 3.512 3.525 3.547 3.585 3.644 3.665 3.702 3.739 + 3.760 3.777 3.806 3.846 3.867 3.882 3.915 3.931 + 3.973 3.985 4.005 4.024 4.039 4.061 4.079 4.109 + 4.183 4.210 4.214 4.240 4.258 4.294 4.313 4.360 + 4.414 4.464 4.492 4.642 4.734 4.737 4.784 4.797 + 4.827 4.842 4.857 4.954 4.967 5.025 5.162 5.182 + 5.204 5.278 5.285 5.304 5.322 5.370 5.386 5.462 + 5.481 5.552 5.655 5.744 5.779 5.799 5.853 5.898 + 5.949 6.091 6.170 6.728 11.812 12.975 13.494 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.346133 0.000000 + 2 C -0.091088 0.000000 + 3 N -0.424349 0.000000 + 4 H 0.106137 0.000000 + 5 H 0.107065 0.000000 + 6 H 0.113164 0.000000 + 7 H 0.094128 0.000000 + 8 H 0.093432 0.000000 + 9 H 0.174137 0.000000 + 10 H 0.173507 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2413 Y 0.4400 Z -1.2216 + Tot 1.3206 + Quadrupole Moments (Debye-Ang) + XX -20.3660 XY -0.8871 YY -20.2936 + XZ 2.3029 YZ 1.2757 ZZ -22.3087 + Octopole Moments (Debye-Ang^2) + XXX -8.6449 XXY 3.9410 XYY -1.8727 + YYY 2.9284 XXZ -4.6619 XYZ -1.9149 + YYZ -3.3399 XZZ 0.0119 YZZ 2.4021 + ZZZ -6.9269 + Hexadecapole Moments (Debye-Ang^3) + XXXX -156.4295 XXXY -7.7433 XXYY -37.2480 + XYYY -6.2004 YYYY -55.6636 XXXZ 22.0185 + XXYZ 0.7922 XYYZ 7.7847 YYYZ -2.9586 + XXZZ -41.2629 XYZZ -3.3539 YYZZ -20.7269 + XZZZ 18.5444 YZZZ -2.5978 ZZZZ -55.7122 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002091 -0.0009568 0.0000740 0.0000329 -0.0000000 0.0000501 + 2 0.0001158 -0.0005229 0.0011507 -0.0000813 -0.0000885 -0.0001026 + 3 -0.0003124 0.0004900 -0.0018703 0.0001427 0.0000602 0.0000814 + 7 8 9 10 + 1 0.0000146 0.0002095 0.0000833 0.0002834 + 2 0.0000761 0.0000141 -0.0000218 -0.0005396 + 3 0.0001752 -0.0001471 0.0003415 0.0010388 + Max gradient component = 1.870E-03 + RMS gradient = 5.211E-04 + Gradient time: CPU 6.13 s wall 6.55 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2098585839 -0.1527289757 -0.3558449874 + 2 C 0.0280190931 0.3971820341 0.4279061516 + 3 N -1.1505802576 -0.4675145315 0.3345334938 + 4 H 2.0977979396 0.4629048894 -0.2182342254 + 5 H 0.9829184070 -0.1961704905 -1.4215281088 + 6 H 1.4470694621 -1.1625937967 -0.0164398389 + 7 H -0.2041194732 1.4024044223 0.0702833063 + 8 H 0.3204830875 0.5004235241 1.4757519026 + 9 H -1.9529592639 0.0236515759 -0.0284362495 + 10 H -0.9744907255 -1.2591611186 -0.2676337037 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149254400 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 120.000 120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013367 0.045008 0.065319 0.078918 0.082790 0.083810 + 0.100143 0.134923 0.159682 0.159999 0.160164 0.163332 + 0.166040 0.230570 0.326945 0.341325 0.344825 0.347124 + 0.347563 0.349614 0.388008 0.457330 0.460999 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001781 + Step Taken. Stepsize is 0.024186 + + Maximum Tolerance Cnvgd? + Gradient 0.000562 0.000300 NO + Displacement 0.011423 0.001200 NO + Energy change -0.000049 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.016245 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2098757514 -0.1529915388 -0.3561835630 + 2 C 0.0289585895 0.3970402662 0.4282632879 + 3 N -1.1518842219 -0.4680540664 0.3382030557 + 4 H 2.0975861983 0.4632970046 -0.2200469612 + 5 H 0.9819885935 -0.1969421342 -1.4216447018 + 6 H 1.4476569610 -1.1624617431 -0.0163315649 + 7 H -0.2062319970 1.4021039858 0.0724894877 + 8 H 0.3204773891 0.4997907774 1.4762071845 + 9 H -1.9499735205 0.0245696879 -0.0338945711 + 10 H -0.9744568903 -1.2579547066 -0.2667039132 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1158864491 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520677 + N ( 3) 2.481803 1.466591 + H ( 4) 1.089208 2.168851 3.426093 + H ( 5) 1.090446 2.164080 2.779205 1.767572 + H ( 6) 1.091361 2.154627 2.713948 1.762668 1.767478 + H ( 7) 2.146496 1.091807 2.112428 2.504898 2.490232 3.052906 + H ( 8) 2.138881 1.092578 2.097528 2.456975 3.052962 2.502257 + H ( 9) 3.181202 2.066034 1.009000 4.075521 3.251357 3.599062 + H ( 10) 2.449543 2.056412 1.010612 3.521695 2.507452 2.436892 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749862 + H ( 9) 2.224759 2.767885 + H ( 10) 2.789468 2.793611 1.628098 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000007 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2588 shell pairs + There are 17768 function pairs ( 22252 Cartesian) + Smallest overlap matrix eigenvalue = 6.47E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0912797316 3.49E-02 + 2 -134.9338092796 1.34E-02 + 3 -135.0978685041 3.96E-03 + 4 -135.1191800296 2.88E-03 + 5 -135.1489784755 2.75E-04 + 6 -135.1492497299 6.07E-05 + 7 -135.1492649907 1.07E-05 + 8 -135.1492654891 2.69E-06 + 9 -135.1492655171 8.33E-07 + 10 -135.1492655201 2.21E-07 + 11 -135.1492655203 3.12E-08 + 12 -135.1492655203 4.22E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.28 s wall 25.72 s + SCF energy in the final basis set = -135.1492655203 + Total energy in the final basis set = -135.1492655203 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.516 + -0.502 -0.444 -0.421 -0.407 -0.298 + -- Virtual -- + 0.068 0.102 0.108 0.132 0.149 0.156 0.168 0.231 + 0.251 0.290 0.310 0.355 0.365 0.381 0.452 0.464 + 0.474 0.478 0.496 0.505 0.519 0.535 0.561 0.569 + 0.597 0.614 0.628 0.657 0.717 0.807 0.829 0.873 + 0.908 0.970 1.009 1.017 1.040 1.053 1.087 1.096 + 1.124 1.137 1.155 1.164 1.208 1.234 1.259 1.289 + 1.300 1.323 1.361 1.390 1.400 1.433 1.467 1.529 + 1.543 1.564 1.608 1.632 1.696 1.761 1.841 1.856 + 2.215 2.293 2.323 2.330 2.424 2.441 2.488 2.566 + 2.582 2.628 2.648 2.714 2.793 2.796 2.824 2.844 + 2.882 2.910 2.944 2.992 3.009 3.065 3.081 3.090 + 3.100 3.112 3.128 3.162 3.216 3.237 3.288 3.299 + 3.320 3.335 3.367 3.405 3.422 3.425 3.470 3.484 + 3.511 3.525 3.546 3.586 3.642 3.664 3.702 3.739 + 3.760 3.777 3.804 3.846 3.865 3.881 3.914 3.931 + 3.974 3.985 4.005 4.023 4.038 4.061 4.077 4.109 + 4.182 4.209 4.214 4.238 4.258 4.294 4.313 4.357 + 4.416 4.465 4.491 4.643 4.733 4.737 4.784 4.798 + 4.826 4.843 4.859 4.954 4.968 5.026 5.161 5.182 + 5.206 5.277 5.286 5.304 5.321 5.370 5.385 5.461 + 5.480 5.553 5.650 5.741 5.778 5.799 5.853 5.896 + 5.944 6.087 6.169 6.729 11.806 12.952 13.494 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.516 + -0.502 -0.444 -0.421 -0.407 -0.298 + -- Virtual -- + 0.068 0.102 0.108 0.132 0.149 0.156 0.168 0.231 + 0.251 0.290 0.310 0.355 0.365 0.381 0.452 0.464 + 0.474 0.478 0.496 0.505 0.519 0.535 0.561 0.569 + 0.597 0.614 0.628 0.657 0.717 0.807 0.829 0.873 + 0.908 0.970 1.009 1.017 1.040 1.053 1.087 1.096 + 1.124 1.137 1.155 1.164 1.208 1.234 1.259 1.289 + 1.300 1.323 1.361 1.390 1.400 1.433 1.467 1.529 + 1.543 1.564 1.608 1.632 1.696 1.761 1.841 1.856 + 2.215 2.293 2.323 2.330 2.424 2.441 2.488 2.566 + 2.582 2.628 2.648 2.714 2.793 2.796 2.824 2.844 + 2.882 2.910 2.944 2.992 3.009 3.065 3.081 3.090 + 3.100 3.112 3.128 3.162 3.216 3.237 3.288 3.299 + 3.320 3.335 3.367 3.405 3.422 3.425 3.470 3.484 + 3.511 3.525 3.546 3.586 3.642 3.664 3.702 3.739 + 3.760 3.777 3.804 3.846 3.865 3.881 3.914 3.931 + 3.974 3.985 4.005 4.023 4.038 4.061 4.077 4.109 + 4.182 4.209 4.214 4.238 4.258 4.294 4.313 4.357 + 4.416 4.465 4.491 4.643 4.733 4.737 4.784 4.798 + 4.826 4.843 4.859 4.954 4.968 5.026 5.161 5.182 + 5.206 5.277 5.286 5.304 5.321 5.370 5.385 5.461 + 5.480 5.553 5.650 5.741 5.778 5.799 5.853 5.896 + 5.944 6.087 6.169 6.729 11.806 12.952 13.494 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.345874 0.000000 + 2 C -0.092160 0.000000 + 3 N -0.422842 0.000000 + 4 H 0.106174 0.000000 + 5 H 0.106926 0.000000 + 6 H 0.113392 0.000000 + 7 H 0.094301 0.000000 + 8 H 0.093992 0.000000 + 9 H 0.173414 0.000000 + 10 H 0.172677 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2566 Y 0.4460 Z -1.2347 + Tot 1.3377 + Quadrupole Moments (Debye-Ang) + XX -20.4035 XY -0.9007 YY -20.3000 + XZ 2.3329 YZ 1.2778 ZZ -22.3093 + Octopole Moments (Debye-Ang^2) + XXX -8.5043 XXY 3.9638 XYY -1.8528 + YYY 2.9680 XXZ -4.7438 XYZ -1.9213 + YYZ -3.3517 XZZ 0.0305 YZZ 2.4145 + ZZZ -6.9868 + Hexadecapole Moments (Debye-Ang^3) + XXXX -156.7720 XXXY -7.7899 XXYY -37.2724 + XYYY -6.2495 YYYY -55.6869 XXXZ 22.1954 + XXYZ 0.8044 XYYZ 7.8077 YYYZ -2.9350 + XXZZ -41.3152 XYZZ -3.3701 YYZZ -20.7469 + XZZZ 18.6425 YZZZ -2.5580 ZZZZ -55.8115 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002739 -0.0000630 -0.0002547 0.0000143 -0.0000011 0.0000292 + 2 -0.0000430 -0.0002033 0.0008399 -0.0000561 -0.0000569 -0.0000696 + 3 -0.0002188 -0.0000116 -0.0008796 0.0001293 0.0000718 0.0000738 + 7 8 9 10 + 1 -0.0002050 -0.0000217 -0.0000151 0.0002431 + 2 0.0000488 -0.0000143 0.0000205 -0.0004660 + 3 0.0003220 -0.0001568 -0.0000082 0.0006780 + Max gradient component = 8.796E-04 + RMS gradient = 2.980E-04 + Gradient time: CPU 5.95 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2098757514 -0.1529915388 -0.3561835630 + 2 C 0.0289585895 0.3970402662 0.4282632879 + 3 N -1.1518842219 -0.4680540664 0.3382030557 + 4 H 2.0975861983 0.4632970046 -0.2200469612 + 5 H 0.9819885935 -0.1969421342 -1.4216447018 + 6 H 1.4476569610 -1.1624617431 -0.0163315649 + 7 H -0.2062319970 1.4021039858 0.0724894877 + 8 H 0.3204773891 0.4997907774 1.4762071845 + 9 H -1.9499735205 0.0245696879 -0.0338945711 + 10 H -0.9744568903 -1.2579547066 -0.2667039132 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149265520 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 120.000 120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013747 0.043736 0.049681 0.078407 0.082804 0.083812 + 0.101750 0.134942 0.159612 0.159998 0.160340 0.161422 + 0.165889 0.233411 0.330803 0.343160 0.344850 0.347174 + 0.347647 0.349490 0.371918 0.458321 0.461914 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000302 + Step Taken. Stepsize is 0.007978 + + Maximum Tolerance Cnvgd? + Gradient 0.000230 0.000300 YES + Displacement 0.004749 0.001200 NO + Energy change -0.000011 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005964 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2095816685 -0.1530575134 -0.3562364779 + 2 C 0.0292714366 0.3972032177 0.4278269802 + 3 N -1.1518561295 -0.4686692134 0.3390353103 + 4 H 2.0974871929 0.4631379990 -0.2208998964 + 5 H 0.9821148680 -0.1978093440 -1.4217933420 + 6 H 1.4469221747 -1.1622394232 -0.0154839625 + 7 H -0.2068263414 1.4027925832 0.0739661553 + 8 H 0.3204761967 0.4999380382 1.4760286397 + 9 H -1.9492651523 0.0243316461 -0.0344516547 + 10 H -0.9739090610 -1.2572304574 -0.2676340115 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1147924537 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520090 + N ( 3) 2.481814 1.467202 + H ( 4) 1.089215 2.168573 3.426372 + H ( 5) 1.090484 2.164035 2.779877 1.767216 + H ( 6) 1.091279 2.153629 2.713001 1.762749 1.767449 + H ( 7) 2.147546 1.091865 2.113223 2.505944 2.492550 3.053240 + H ( 8) 2.138716 1.092740 2.097312 2.457374 3.053193 2.501265 + H ( 9) 3.180146 2.065755 1.009160 4.074742 3.250700 3.597555 + H ( 10) 2.448404 2.056013 1.010713 3.520700 2.506090 2.435781 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.748992 + H ( 9) 2.224410 2.767576 + H ( 10) 2.789414 2.793463 1.627297 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000007 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2588 shell pairs + There are 17768 function pairs ( 22252 Cartesian) + Smallest overlap matrix eigenvalue = 6.47E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0911467352 3.49E-02 + 2 -134.9337303419 1.34E-02 + 3 -135.0978398520 3.96E-03 + 4 -135.1191718029 2.88E-03 + 5 -135.1489793736 2.76E-04 + 6 -135.1492514574 6.07E-05 + 7 -135.1492667537 1.07E-05 + 8 -135.1492672545 2.70E-06 + 9 -135.1492672828 8.36E-07 + 10 -135.1492672858 2.21E-07 + 11 -135.1492672860 3.11E-08 + 12 -135.1492672860 4.22E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.02 s wall 26.71 s + SCF energy in the final basis set = -135.1492672860 + Total energy in the final basis set = -135.1492672860 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.515 + -0.502 -0.444 -0.421 -0.407 -0.298 + -- Virtual -- + 0.068 0.102 0.108 0.132 0.149 0.156 0.168 0.231 + 0.251 0.290 0.310 0.355 0.364 0.381 0.452 0.464 + 0.474 0.478 0.497 0.505 0.519 0.535 0.561 0.569 + 0.597 0.614 0.628 0.657 0.717 0.807 0.829 0.873 + 0.908 0.970 1.009 1.017 1.040 1.053 1.087 1.096 + 1.124 1.137 1.155 1.164 1.208 1.234 1.259 1.289 + 1.300 1.323 1.361 1.390 1.400 1.433 1.466 1.529 + 1.542 1.564 1.608 1.633 1.696 1.761 1.842 1.856 + 2.215 2.293 2.323 2.330 2.423 2.441 2.488 2.565 + 2.582 2.628 2.648 2.714 2.793 2.795 2.823 2.843 + 2.882 2.910 2.944 2.992 3.009 3.065 3.081 3.090 + 3.100 3.112 3.128 3.162 3.216 3.237 3.288 3.299 + 3.320 3.334 3.367 3.405 3.421 3.425 3.470 3.484 + 3.510 3.525 3.546 3.586 3.642 3.663 3.701 3.738 + 3.760 3.777 3.804 3.846 3.865 3.881 3.914 3.932 + 3.975 3.985 4.006 4.023 4.038 4.061 4.077 4.110 + 4.183 4.208 4.214 4.238 4.259 4.294 4.313 4.356 + 4.417 4.464 4.490 4.642 4.733 4.737 4.784 4.798 + 4.826 4.844 4.859 4.954 4.968 5.026 5.161 5.183 + 5.206 5.277 5.286 5.304 5.320 5.370 5.384 5.461 + 5.480 5.553 5.649 5.740 5.777 5.799 5.854 5.895 + 5.943 6.086 6.168 6.730 11.804 12.945 13.496 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.515 + -0.502 -0.444 -0.421 -0.407 -0.298 + -- Virtual -- + 0.068 0.102 0.108 0.132 0.149 0.156 0.168 0.231 + 0.251 0.290 0.310 0.355 0.364 0.381 0.452 0.464 + 0.474 0.478 0.497 0.505 0.519 0.535 0.561 0.569 + 0.597 0.614 0.628 0.657 0.717 0.807 0.829 0.873 + 0.908 0.970 1.009 1.017 1.040 1.053 1.087 1.096 + 1.124 1.137 1.155 1.164 1.208 1.234 1.259 1.289 + 1.300 1.323 1.361 1.390 1.400 1.433 1.466 1.529 + 1.542 1.564 1.608 1.633 1.696 1.761 1.842 1.856 + 2.215 2.293 2.323 2.330 2.423 2.441 2.488 2.565 + 2.582 2.628 2.648 2.714 2.793 2.795 2.823 2.843 + 2.882 2.910 2.944 2.992 3.009 3.065 3.081 3.090 + 3.100 3.112 3.128 3.162 3.216 3.237 3.288 3.299 + 3.320 3.334 3.367 3.405 3.421 3.425 3.470 3.484 + 3.510 3.525 3.546 3.586 3.642 3.663 3.701 3.738 + 3.760 3.777 3.804 3.846 3.865 3.881 3.914 3.932 + 3.975 3.985 4.006 4.023 4.038 4.061 4.077 4.110 + 4.183 4.208 4.214 4.238 4.259 4.294 4.313 4.356 + 4.417 4.464 4.490 4.642 4.733 4.737 4.784 4.798 + 4.826 4.844 4.859 4.954 4.968 5.026 5.161 5.183 + 5.206 5.277 5.286 5.304 5.320 5.370 5.384 5.461 + 5.480 5.553 5.649 5.740 5.777 5.799 5.854 5.895 + 5.943 6.086 6.168 6.730 11.804 12.945 13.496 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.345807 0.000000 + 2 C -0.092405 0.000000 + 3 N -0.422353 0.000000 + 4 H 0.106181 0.000000 + 5 H 0.106866 0.000000 + 6 H 0.113496 0.000000 + 7 H 0.094340 0.000000 + 8 H 0.094051 0.000000 + 9 H 0.173191 0.000000 + 10 H 0.172440 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2600 Y 0.4491 Z -1.2382 + Tot 1.3425 + Quadrupole Moments (Debye-Ang) + XX -20.4091 XY -0.9055 YY -20.3047 + XZ 2.3358 YZ 1.2827 ZZ -22.3092 + Octopole Moments (Debye-Ang^2) + XXX -8.4761 XXY 3.9719 XYY -1.8438 + YYY 2.9917 XXZ -4.7571 XYZ -1.9265 + YYZ -3.3530 XZZ 0.0333 YZZ 2.4180 + ZZZ -6.9985 + Hexadecapole Moments (Debye-Ang^3) + XXXX -156.7701 XXXY -7.8044 XXYY -37.2802 + XYYY -6.2757 YYYY -55.7246 XXXZ 22.2096 + XXYZ 0.8069 XYYZ 7.8142 YYYZ -2.9222 + XXZZ -41.3063 XYZZ -3.3772 YYZZ -20.7534 + XZZZ 18.6546 YZZZ -2.5469 ZZZZ -55.8268 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000946 0.0003278 -0.0003852 0.0000120 0.0000421 -0.0000164 + 2 -0.0000724 -0.0002363 0.0006259 -0.0000433 -0.0000493 -0.0000303 + 3 -0.0000336 -0.0005469 -0.0006015 0.0000911 0.0000525 0.0000830 + 7 8 9 10 + 1 -0.0002296 -0.0000814 -0.0000144 0.0002506 + 2 0.0001380 0.0000474 0.0000419 -0.0004216 + 3 0.0005084 -0.0000634 -0.0000973 0.0006078 + Max gradient component = 6.259E-04 + RMS gradient = 2.810E-04 + Gradient time: CPU 6.14 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2095816685 -0.1530575134 -0.3562364779 + 2 C 0.0292714366 0.3972032177 0.4278269802 + 3 N -1.1518561295 -0.4686692134 0.3390353103 + 4 H 2.0974871929 0.4631379990 -0.2208998964 + 5 H 0.9821148680 -0.1978093440 -1.4217933420 + 6 H 1.4469221747 -1.1622394232 -0.0154839625 + 7 H -0.2068263414 1.4027925832 0.0739661553 + 8 H 0.3204761967 0.4999380382 1.4760286397 + 9 H -1.9492651523 0.0243316461 -0.0344516547 + 10 H -0.9739090610 -1.2572304574 -0.2676340115 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149267286 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 120.000 120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014395 0.035948 0.050493 0.078380 0.082775 0.083811 + 0.104486 0.134945 0.156470 0.159834 0.159999 0.161338 + 0.165896 0.232211 0.325803 0.342914 0.344807 0.347058 + 0.347631 0.349233 0.360703 0.457592 0.461489 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002458 + + Maximum Tolerance Cnvgd? + Gradient 0.000074 0.000300 YES + Displacement 0.001369 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002520 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2094611923 -0.1530269678 -0.3561975893 + 2 C 0.0292413604 0.3972651164 0.4276124873 + 3 N -1.1517579681 -0.4688519072 0.3389159921 + 4 H 2.0974564426 0.4631191532 -0.2211774131 + 5 H 0.9822634441 -0.1982582720 -1.4218135453 + 6 H 1.4466897859 -1.1620735077 -0.0149994132 + 7 H -0.2067414659 1.4031651531 0.0744366944 + 8 H 0.3205713845 0.4999746727 1.4758855779 + 9 H -1.9494099103 0.0241015816 -0.0340734777 + 10 H -0.9737774124 -1.2570174896 -0.2682315726 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1168193298 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519901 + N ( 3) 2.481589 1.467237 + H ( 4) 1.089221 2.168589 3.426320 + H ( 5) 1.090505 2.164088 2.779827 1.767089 + H ( 6) 1.091269 2.153277 2.712516 1.762742 1.767416 + H ( 7) 2.147745 1.091905 2.113635 2.506073 2.493402 3.053241 + H ( 8) 2.138473 1.092840 2.097398 2.457377 3.053199 2.500657 + H ( 9) 3.180189 2.065785 1.009145 4.074908 3.251150 3.597342 + H ( 10) 2.448074 2.055942 1.010698 3.520449 2.505557 2.435529 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.748677 + H ( 9) 2.224968 2.767534 + H ( 10) 2.789684 2.793619 1.627254 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000007 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2588 shell pairs + There are 17768 function pairs ( 22252 Cartesian) + Smallest overlap matrix eigenvalue = 6.47E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0912844501 3.49E-02 + 2 -134.9337225811 1.34E-02 + 3 -135.0978295580 3.96E-03 + 4 -135.1191682444 2.88E-03 + 5 -135.1489797235 2.76E-04 + 6 -135.1492516256 6.08E-05 + 7 -135.1492669321 1.07E-05 + 8 -135.1492674333 2.71E-06 + 9 -135.1492674616 8.36E-07 + 10 -135.1492674646 2.21E-07 + 11 -135.1492674649 3.11E-08 + 12 -135.1492674648 4.22E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.19 s wall 26.32 s + SCF energy in the final basis set = -135.1492674648 + Total energy in the final basis set = -135.1492674648 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.515 + -0.502 -0.444 -0.421 -0.407 -0.298 + -- Virtual -- + 0.068 0.102 0.108 0.132 0.149 0.156 0.168 0.231 + 0.251 0.290 0.310 0.355 0.364 0.381 0.452 0.464 + 0.474 0.478 0.497 0.505 0.519 0.535 0.561 0.569 + 0.597 0.614 0.628 0.657 0.717 0.807 0.829 0.873 + 0.908 0.970 1.009 1.017 1.040 1.052 1.086 1.096 + 1.124 1.137 1.155 1.165 1.208 1.234 1.259 1.289 + 1.300 1.323 1.361 1.390 1.400 1.433 1.466 1.529 + 1.542 1.564 1.608 1.633 1.696 1.761 1.842 1.856 + 2.215 2.293 2.322 2.330 2.423 2.441 2.488 2.565 + 2.582 2.628 2.648 2.714 2.793 2.796 2.823 2.843 + 2.882 2.910 2.944 2.992 3.009 3.065 3.081 3.090 + 3.100 3.112 3.128 3.162 3.216 3.237 3.288 3.299 + 3.320 3.334 3.367 3.405 3.421 3.425 3.470 3.484 + 3.510 3.525 3.546 3.586 3.642 3.663 3.701 3.738 + 3.760 3.777 3.804 3.846 3.865 3.881 3.914 3.931 + 3.975 3.985 4.006 4.023 4.038 4.061 4.077 4.110 + 4.183 4.208 4.214 4.238 4.259 4.294 4.313 4.356 + 4.417 4.464 4.491 4.642 4.732 4.737 4.784 4.798 + 4.826 4.844 4.859 4.954 4.968 5.026 5.161 5.183 + 5.206 5.277 5.286 5.304 5.320 5.370 5.384 5.461 + 5.480 5.554 5.649 5.740 5.777 5.799 5.854 5.895 + 5.943 6.086 6.168 6.730 11.804 12.945 13.497 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.515 + -0.502 -0.444 -0.421 -0.407 -0.298 + -- Virtual -- + 0.068 0.102 0.108 0.132 0.149 0.156 0.168 0.231 + 0.251 0.290 0.310 0.355 0.364 0.381 0.452 0.464 + 0.474 0.478 0.497 0.505 0.519 0.535 0.561 0.569 + 0.597 0.614 0.628 0.657 0.717 0.807 0.829 0.873 + 0.908 0.970 1.009 1.017 1.040 1.052 1.086 1.096 + 1.124 1.137 1.155 1.165 1.208 1.234 1.259 1.289 + 1.300 1.323 1.361 1.390 1.400 1.433 1.466 1.529 + 1.542 1.564 1.608 1.633 1.696 1.761 1.842 1.856 + 2.215 2.293 2.322 2.330 2.423 2.441 2.488 2.565 + 2.582 2.628 2.648 2.714 2.793 2.796 2.823 2.843 + 2.882 2.910 2.944 2.992 3.009 3.065 3.081 3.090 + 3.100 3.112 3.128 3.162 3.216 3.237 3.288 3.299 + 3.320 3.334 3.367 3.405 3.421 3.425 3.470 3.484 + 3.510 3.525 3.546 3.586 3.642 3.663 3.701 3.738 + 3.760 3.777 3.804 3.846 3.865 3.881 3.914 3.931 + 3.975 3.985 4.006 4.023 4.038 4.061 4.077 4.110 + 4.183 4.208 4.214 4.238 4.259 4.294 4.313 4.356 + 4.417 4.464 4.491 4.642 4.732 4.737 4.784 4.798 + 4.826 4.844 4.859 4.954 4.968 5.026 5.161 5.183 + 5.206 5.277 5.286 5.304 5.320 5.370 5.384 5.461 + 5.480 5.554 5.649 5.740 5.777 5.799 5.854 5.895 + 5.943 6.086 6.168 6.730 11.804 12.945 13.497 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.345814 0.000000 + 2 C -0.092368 0.000000 + 3 N -0.422315 0.000000 + 4 H 0.106181 0.000000 + 5 H 0.106844 0.000000 + 6 H 0.113520 0.000000 + 7 H 0.094338 0.000000 + 8 H 0.093996 0.000000 + 9 H 0.173184 0.000000 + 10 H 0.172434 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2596 Y 0.4497 Z -1.2380 + Tot 1.3425 + Quadrupole Moments (Debye-Ang) + XX -20.4066 XY -0.9056 YY -20.3061 + XZ 2.3337 YZ 1.2846 ZZ -22.3092 + Octopole Moments (Debye-Ang^2) + XXX -8.4801 XXY 3.9723 XYY -1.8418 + YYY 2.9977 XXZ -4.7535 XYZ -1.9282 + YYZ -3.3521 XZZ 0.0327 YZZ 2.4173 + ZZZ -6.9963 + Hexadecapole Moments (Debye-Ang^3) + XXXX -156.7337 XXXY -7.8055 XXYY -37.2818 + XYYY -6.2813 YYYY -55.7367 XXXZ 22.1939 + XXYZ 0.8064 XYYZ 7.8143 YYYZ -2.9198 + XXZZ -41.2975 XYZZ -3.3784 YYZZ -20.7532 + XZZZ 18.6476 YZZZ -2.5473 ZZZZ -55.8217 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000162 0.0003538 -0.0004115 0.0000214 0.0000617 -0.0000294 + 2 -0.0000447 -0.0002985 0.0005784 -0.0000457 -0.0000529 -0.0000227 + 3 0.0000424 -0.0007121 -0.0006015 0.0000716 0.0000412 0.0000900 + 7 8 9 10 + 1 -0.0002014 -0.0000609 -0.0000023 0.0002525 + 2 0.0001851 0.0000793 0.0000317 -0.0004101 + 3 0.0005716 -0.0000254 -0.0000957 0.0006178 + Max gradient component = 7.121E-04 + RMS gradient = 2.973E-04 + Gradient time: CPU 6.05 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2094611923 -0.1530269678 -0.3561975893 + 2 C 0.0292413604 0.3972651164 0.4276124873 + 3 N -1.1517579681 -0.4688519072 0.3389159921 + 4 H 2.0974564426 0.4631191532 -0.2211774131 + 5 H 0.9822634441 -0.1982582720 -1.4218135453 + 6 H 1.4466897859 -1.1620735077 -0.0149994132 + 7 H -0.2067414659 1.4031651531 0.0744366944 + 8 H 0.3205713845 0.4999746727 1.4758855779 + 9 H -1.9494099103 0.0241015816 -0.0340734777 + 10 H -0.9737774124 -1.2570174896 -0.2682315726 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149267465 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 120.000 120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014081 0.024584 0.057470 0.078544 0.082568 0.083806 + 0.098007 0.134949 0.158055 0.159780 0.160535 0.161741 + 0.165992 0.230222 0.322822 0.340241 0.344808 0.347025 + 0.347629 0.349716 0.379792 0.458603 0.461567 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001629 + + Maximum Tolerance Cnvgd? + Gradient 0.000026 0.000300 YES + Displacement 0.001015 0.001200 YES + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519901 + N ( 3) 2.481589 1.467237 + H ( 4) 1.089221 2.168589 3.426320 + H ( 5) 1.090505 2.164088 2.779827 1.767089 + H ( 6) 1.091269 2.153277 2.712516 1.762742 1.767416 + H ( 7) 2.147745 1.091905 2.113635 2.506073 2.493402 3.053241 + H ( 8) 2.138473 1.092840 2.097398 2.457377 3.053199 2.500657 + H ( 9) 3.180189 2.065785 1.009145 4.074908 3.251150 3.597342 + H ( 10) 2.448074 2.055942 1.010698 3.520449 2.505557 2.435529 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.748677 + H ( 9) 2.224968 2.767534 + H ( 10) 2.789684 2.793619 1.627254 + + Final energy is -135.149267464839 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2094611923 -0.1530269678 -0.3561975893 + 2 C 0.0292413604 0.3972651164 0.4276124873 + 3 N -1.1517579681 -0.4688519072 0.3389159921 + 4 H 2.0974564426 0.4631191532 -0.2211774131 + 5 H 0.9822634441 -0.1982582720 -1.4218135453 + 6 H 1.4466897859 -1.1620735077 -0.0149994132 + 7 H -0.2067414659 1.4031651531 0.0744366944 + 8 H 0.3205713845 0.4999746727 1.4758855779 + 9 H -1.9494099103 0.0241015816 -0.0340734777 + 10 H -0.9737774124 -1.2570174896 -0.2682315726 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.091905 +H 1 1.092840 2 106.337268 +N 1 1.467237 2 110.505526 3 -118.333002 0 +H 4 1.009145 1 111.728599 2 -0.361675 0 +H 4 1.010698 1 110.787623 2 -119.999992 0 +C 1 1.519901 2 109.545649 3 117.373641 0 +H 7 1.089221 1 111.365909 2 -60.906981 0 +H 7 1.090505 1 110.926226 2 59.829432 0 +H 7 1.091269 1 110.019700 2 179.523588 0 +$end + +PES scan, value: 120.0000 energy: -135.1492674648 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519901 + N ( 3) 2.481589 1.467237 + H ( 4) 1.089221 2.168589 3.426320 + H ( 5) 1.090505 2.164088 2.779827 1.767089 + H ( 6) 1.091269 2.153277 2.712516 1.762742 1.767416 + H ( 7) 2.147745 1.091905 2.113635 2.506073 2.493402 3.053241 + H ( 8) 2.138473 1.092840 2.097398 2.457377 3.053199 2.500657 + H ( 9) 3.180189 2.065785 1.009145 4.074908 3.251150 3.597342 + H ( 10) 2.448074 2.055942 1.010698 3.520449 2.505557 2.435529 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.748677 + H ( 9) 2.224968 2.767534 + H ( 10) 2.789684 2.793619 1.627254 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000007 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0912844508 3.49E-02 + 2 -134.9337225817 1.34E-02 + 3 -135.0978295586 3.96E-03 + 4 -135.1191682451 2.88E-03 + 5 -135.1489797242 2.76E-04 + 6 -135.1492516263 6.08E-05 + 7 -135.1492669327 1.07E-05 + 8 -135.1492674340 2.71E-06 + 9 -135.1492674623 8.36E-07 + 10 -135.1492674653 2.21E-07 + 11 -135.1492674655 3.11E-08 + 12 -135.1492674655 4.22E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 24.19 s + SCF energy in the final basis set = -135.1492674655 + Total energy in the final basis set = -135.1492674655 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.515 + -0.502 -0.444 -0.421 -0.407 -0.298 + -- Virtual -- + 0.068 0.102 0.108 0.132 0.149 0.156 0.168 0.231 + 0.251 0.290 0.310 0.355 0.364 0.381 0.452 0.464 + 0.474 0.478 0.497 0.505 0.519 0.535 0.561 0.569 + 0.597 0.614 0.628 0.657 0.717 0.807 0.829 0.873 + 0.908 0.970 1.009 1.017 1.040 1.052 1.086 1.096 + 1.124 1.137 1.155 1.165 1.208 1.234 1.259 1.289 + 1.300 1.323 1.361 1.390 1.400 1.433 1.466 1.529 + 1.542 1.564 1.608 1.633 1.696 1.761 1.842 1.856 + 2.215 2.293 2.322 2.330 2.423 2.441 2.488 2.565 + 2.582 2.628 2.648 2.714 2.793 2.796 2.823 2.843 + 2.882 2.910 2.944 2.992 3.009 3.065 3.081 3.090 + 3.100 3.112 3.128 3.162 3.216 3.237 3.288 3.299 + 3.320 3.334 3.367 3.405 3.421 3.425 3.470 3.484 + 3.510 3.525 3.546 3.586 3.642 3.663 3.701 3.738 + 3.760 3.777 3.804 3.846 3.865 3.881 3.914 3.931 + 3.975 3.985 4.006 4.023 4.038 4.061 4.077 4.110 + 4.183 4.208 4.214 4.238 4.259 4.294 4.313 4.356 + 4.417 4.464 4.491 4.642 4.732 4.737 4.784 4.798 + 4.826 4.844 4.859 4.954 4.968 5.026 5.161 5.183 + 5.206 5.277 5.286 5.304 5.320 5.370 5.384 5.461 + 5.480 5.554 5.649 5.740 5.777 5.799 5.854 5.895 + 5.943 6.086 6.168 6.730 11.804 12.945 13.497 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.515 + -0.502 -0.444 -0.421 -0.407 -0.298 + -- Virtual -- + 0.068 0.102 0.108 0.132 0.149 0.156 0.168 0.231 + 0.251 0.290 0.310 0.355 0.364 0.381 0.452 0.464 + 0.474 0.478 0.497 0.505 0.519 0.535 0.561 0.569 + 0.597 0.614 0.628 0.657 0.717 0.807 0.829 0.873 + 0.908 0.970 1.009 1.017 1.040 1.052 1.086 1.096 + 1.124 1.137 1.155 1.165 1.208 1.234 1.259 1.289 + 1.300 1.323 1.361 1.390 1.400 1.433 1.466 1.529 + 1.542 1.564 1.608 1.633 1.696 1.761 1.842 1.856 + 2.215 2.293 2.322 2.330 2.423 2.441 2.488 2.565 + 2.582 2.628 2.648 2.714 2.793 2.796 2.823 2.843 + 2.882 2.910 2.944 2.992 3.009 3.065 3.081 3.090 + 3.100 3.112 3.128 3.162 3.216 3.237 3.288 3.299 + 3.320 3.334 3.367 3.405 3.421 3.425 3.470 3.484 + 3.510 3.525 3.546 3.586 3.642 3.663 3.701 3.738 + 3.760 3.777 3.804 3.846 3.865 3.881 3.914 3.931 + 3.975 3.985 4.006 4.023 4.038 4.061 4.077 4.110 + 4.183 4.208 4.214 4.238 4.259 4.294 4.313 4.356 + 4.417 4.464 4.491 4.642 4.732 4.737 4.784 4.798 + 4.826 4.844 4.859 4.954 4.968 5.026 5.161 5.183 + 5.206 5.277 5.286 5.304 5.320 5.370 5.384 5.461 + 5.480 5.554 5.649 5.740 5.777 5.799 5.854 5.895 + 5.943 6.086 6.168 6.730 11.804 12.945 13.497 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.345814 0.000000 + 2 C -0.092368 0.000000 + 3 N -0.422315 0.000000 + 4 H 0.106181 0.000000 + 5 H 0.106844 0.000000 + 6 H 0.113520 0.000000 + 7 H 0.094338 0.000000 + 8 H 0.093996 0.000000 + 9 H 0.173184 0.000000 + 10 H 0.172434 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2596 Y 0.4497 Z -1.2380 + Tot 1.3425 + Quadrupole Moments (Debye-Ang) + XX -20.4066 XY -0.9056 YY -20.3061 + XZ 2.3337 YZ 1.2846 ZZ -22.3092 + Octopole Moments (Debye-Ang^2) + XXX -8.4801 XXY 3.9723 XYY -1.8418 + YYY 2.9977 XXZ -4.7535 XYZ -1.9282 + YYZ -3.3521 XZZ 0.0327 YZZ 2.4173 + ZZZ -6.9963 + Hexadecapole Moments (Debye-Ang^3) + XXXX -156.7337 XXXY -7.8055 XXYY -37.2818 + XYYY -6.2813 YYYY -55.7367 XXXZ 22.1939 + XXYZ 0.8064 XYYZ 7.8143 YYYZ -2.9198 + XXZZ -41.2975 XYZZ -3.3784 YYZZ -20.7532 + XZZZ 18.6476 YZZZ -2.5473 ZZZZ -55.8217 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000162 0.0003538 -0.0004115 0.0000214 0.0000617 -0.0000294 + 2 -0.0000447 -0.0002985 0.0005784 -0.0000457 -0.0000529 -0.0000227 + 3 0.0000424 -0.0007121 -0.0006015 0.0000716 0.0000412 0.0000900 + 7 8 9 10 + 1 -0.0002014 -0.0000609 -0.0000023 0.0002525 + 2 0.0001851 0.0000793 0.0000317 -0.0004101 + 3 0.0005716 -0.0000254 -0.0000957 0.0006178 + Max gradient component = 7.121E-04 + RMS gradient = 2.973E-04 + Gradient time: CPU 6.09 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2094611923 -0.1530269678 -0.3561975893 + 2 C 0.0292413604 0.3972651164 0.4276124873 + 3 N -1.1517579681 -0.4688519072 0.3389159921 + 4 H 2.0974564426 0.4631191532 -0.2211774131 + 5 H 0.9822634441 -0.1982582720 -1.4218135453 + 6 H 1.4466897860 -1.1620735077 -0.0149994132 + 7 H -0.2067414659 1.4031651531 0.0744366944 + 8 H 0.3205713845 0.4999746727 1.4758855779 + 9 H -1.9494099103 0.0241015816 -0.0340734777 + 10 H -0.9737774124 -1.2570174896 -0.2682315726 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149267466 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 120.000 130.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056004 0.071408 0.079830 0.082703 + 0.083774 0.102688 0.135043 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219122 0.303761 0.344865 0.345934 + 0.346664 0.347543 0.349028 0.360729 0.458559 0.461160 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01592018 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01412351 + Step Taken. Stepsize is 0.171941 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171940 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.222383 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2279277089 -0.1530610442 -0.3678091056 + 2 C 0.0375440117 0.3963153569 0.4011282172 + 3 N -1.1589631510 -0.4492223254 0.3230335406 + 4 H 2.1165293222 0.4574706535 -0.2127725754 + 5 H 1.0182412153 -0.1880206354 -1.4373983336 + 6 H 1.4546001999 -1.1661751279 -0.0315071339 + 7 H -0.2341363136 1.4146265048 0.1156562001 + 8 H 0.3037360716 0.4942413274 1.4565298852 + 9 H -1.9653722532 0.0368078669 -0.0400590125 + 10 H -0.9961099587 -1.2945850438 -0.2064439416 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9160508942 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519899 + N ( 3) 2.502443 1.467195 + H ( 4) 1.089219 2.168593 3.440644 + H ( 5) 1.090510 2.164115 2.812039 1.767089 + H ( 6) 1.091274 2.153276 2.733209 1.762735 1.767406 + H ( 7) 2.197502 1.091908 2.090991 2.559227 2.559083 3.087722 + H ( 8) 2.145074 1.092850 2.077120 2.464577 3.057911 2.509128 + H ( 9) 3.215686 2.082202 1.009137 4.107153 3.302280 3.625390 + H ( 10) 2.505087 2.072855 1.010696 3.571871 2.607172 2.460299 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.712997 + H ( 9) 2.218064 2.756425 + H ( 10) 2.832698 2.766764 1.655222 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000004 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2586 shell pairs + There are 17758 function pairs ( 22242 Cartesian) + Smallest overlap matrix eigenvalue = 6.85E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0844087284 3.48E-02 + 2 -134.9328587132 1.34E-02 + 3 -135.0966612689 3.96E-03 + 4 -135.1179226912 2.88E-03 + 5 -135.1477486702 2.73E-04 + 6 -135.1480146926 6.00E-05 + 7 -135.1480296853 1.04E-05 + 8 -135.1480301562 2.80E-06 + 9 -135.1480301862 8.40E-07 + 10 -135.1480301893 2.10E-07 + 11 -135.1480301895 3.13E-08 + 12 -135.1480301895 4.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 24.93 s + SCF energy in the final basis set = -135.1480301895 + Total energy in the final basis set = -135.1480301895 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.527 -0.978 -0.825 -0.694 -0.563 -0.511 + -0.501 -0.445 -0.423 -0.408 -0.292 + -- Virtual -- + 0.069 0.102 0.107 0.132 0.149 0.157 0.167 0.232 + 0.253 0.291 0.307 0.355 0.362 0.380 0.457 0.467 + 0.471 0.482 0.497 0.507 0.522 0.534 0.564 0.571 + 0.595 0.612 0.626 0.658 0.723 0.805 0.819 0.870 + 0.910 0.976 1.006 1.024 1.034 1.050 1.088 1.096 + 1.119 1.134 1.147 1.169 1.203 1.230 1.268 1.291 + 1.300 1.326 1.360 1.391 1.405 1.428 1.466 1.523 + 1.546 1.564 1.608 1.631 1.699 1.754 1.838 1.860 + 2.211 2.287 2.318 2.331 2.413 2.430 2.508 2.559 + 2.576 2.636 2.652 2.705 2.787 2.795 2.819 2.847 + 2.878 2.908 2.950 2.991 2.998 3.061 3.068 3.091 + 3.097 3.116 3.141 3.152 3.216 3.245 3.284 3.291 + 3.318 3.351 3.370 3.397 3.418 3.429 3.473 3.491 + 3.512 3.517 3.538 3.570 3.648 3.680 3.702 3.733 + 3.751 3.770 3.795 3.842 3.852 3.883 3.919 3.945 + 3.978 3.985 4.015 4.034 4.037 4.055 4.086 4.103 + 4.177 4.211 4.216 4.240 4.249 4.291 4.313 4.367 + 4.392 4.458 4.483 4.642 4.707 4.735 4.778 4.790 + 4.830 4.836 4.878 4.943 5.003 5.030 5.154 5.161 + 5.173 5.262 5.280 5.299 5.309 5.370 5.376 5.450 + 5.487 5.534 5.665 5.761 5.776 5.795 5.862 5.898 + 5.962 6.112 6.156 6.702 11.806 12.916 13.476 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.527 -0.978 -0.825 -0.694 -0.563 -0.511 + -0.501 -0.445 -0.423 -0.408 -0.292 + -- Virtual -- + 0.069 0.102 0.107 0.132 0.149 0.157 0.167 0.232 + 0.253 0.291 0.307 0.355 0.362 0.380 0.457 0.467 + 0.471 0.482 0.497 0.507 0.522 0.534 0.564 0.571 + 0.595 0.612 0.626 0.658 0.723 0.805 0.819 0.870 + 0.910 0.976 1.006 1.024 1.034 1.050 1.088 1.096 + 1.119 1.134 1.147 1.169 1.203 1.230 1.268 1.291 + 1.300 1.326 1.360 1.391 1.405 1.428 1.466 1.523 + 1.546 1.564 1.608 1.631 1.699 1.754 1.838 1.860 + 2.211 2.287 2.318 2.331 2.413 2.430 2.508 2.559 + 2.576 2.636 2.652 2.705 2.787 2.795 2.819 2.847 + 2.878 2.908 2.950 2.991 2.998 3.061 3.068 3.091 + 3.097 3.116 3.141 3.152 3.216 3.245 3.284 3.291 + 3.318 3.351 3.370 3.397 3.418 3.429 3.473 3.491 + 3.512 3.517 3.538 3.570 3.648 3.680 3.702 3.733 + 3.751 3.770 3.795 3.842 3.852 3.883 3.919 3.945 + 3.978 3.985 4.015 4.034 4.037 4.055 4.086 4.103 + 4.177 4.211 4.216 4.240 4.249 4.291 4.313 4.367 + 4.392 4.458 4.483 4.642 4.707 4.735 4.778 4.790 + 4.830 4.836 4.878 4.943 5.003 5.030 5.154 5.161 + 5.173 5.262 5.280 5.299 5.309 5.370 5.376 5.450 + 5.487 5.534 5.665 5.761 5.776 5.795 5.862 5.898 + 5.962 6.112 6.156 6.702 11.806 12.916 13.476 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.342894 0.000000 + 2 C -0.092704 0.000000 + 3 N -0.436109 0.000000 + 4 H 0.106367 0.000000 + 5 H 0.108325 0.000000 + 6 H 0.112350 0.000000 + 7 H 0.095028 0.000000 + 8 H 0.094193 0.000000 + 9 H 0.178367 0.000000 + 10 H 0.177076 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2263 Y 0.3401 Z -1.1470 + Tot 1.2176 + Quadrupole Moments (Debye-Ang) + XX -20.2506 XY -0.8346 YY -19.9677 + XZ 2.1708 YZ 1.1715 ZZ -22.4674 + Octopole Moments (Debye-Ang^2) + XXX -8.9555 XXY 3.7120 XYY -2.3470 + YYY 2.2722 XXZ -4.4612 XYZ -1.7595 + YYZ -2.7664 XZZ -0.0242 YZZ 2.3190 + ZZZ -6.3858 + Hexadecapole Moments (Debye-Ang^3) + XXXX -158.7234 XXXY -7.2622 XXYY -37.2399 + XYYY -5.5105 YYYY -54.3696 XXXZ 22.5410 + XXYZ 0.5691 XYYZ 7.6543 YYYZ -3.0404 + XXZZ -41.9026 XYZZ -3.2575 YYZZ -20.5660 + XZZZ 18.7658 YZZZ -2.8154 ZZZZ -55.2810 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0032262 0.0074245 -0.0017768 0.0002189 -0.0001778 0.0005109 + 2 -0.0029558 -0.0011901 0.0020427 -0.0001389 0.0002443 -0.0003581 + 3 0.0021712 -0.0105689 -0.0015625 -0.0001746 0.0001138 -0.0002667 + 7 8 9 10 + 1 -0.0042829 -0.0041261 -0.0025526 0.0015356 + 2 0.0004379 0.0021127 0.0019809 -0.0021758 + 3 0.0071443 -0.0007625 0.0023424 0.0015634 + Max gradient component = 1.057E-02 + RMS gradient = 3.264E-03 + Gradient time: CPU 6.04 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2279277089 -0.1530610442 -0.3678091056 + 2 C 0.0375440117 0.3963153569 0.4011282172 + 3 N -1.1589631510 -0.4492223254 0.3230335406 + 4 H 2.1165293222 0.4574706535 -0.2127725754 + 5 H 1.0182412153 -0.1880206354 -1.4373983336 + 6 H 1.4546001999 -1.1661751279 -0.0315071339 + 7 H -0.2341363136 1.4146265048 0.1156562001 + 8 H 0.3037360716 0.4942413274 1.4565298852 + 9 H -1.9653722532 0.0368078669 -0.0400590125 + 10 H -0.9961099587 -1.2945850438 -0.2064439416 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148030189 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 129.851 130.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.969461 0.045000 0.062477 0.073189 0.081614 0.082891 + 0.083796 0.124504 0.138989 0.160000 0.162730 0.225565 + 0.310040 0.345769 0.346408 0.347048 0.347547 0.349035 + 0.361599 0.458990 0.464367 1.035648 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00001695 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00073506 + Step Taken. Stepsize is 0.076725 + + Maximum Tolerance Cnvgd? + Gradient 0.004814 0.000300 NO + Displacement 0.034503 0.001200 NO + Energy change 0.001237 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.092984 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2168214594 -0.1498022346 -0.3668244500 + 2 C 0.0355568479 0.3980528048 0.4102211480 + 3 N -1.1570073660 -0.4501079538 0.3208294356 + 4 H 2.1075301463 0.4577473504 -0.2126946266 + 5 H 1.0032702041 -0.1817977405 -1.4357869867 + 6 H 1.4397369545 -1.1641846719 -0.0328294327 + 7 H -0.2164835237 1.4184200825 0.1127885920 + 8 H 0.3151955928 0.4918726295 1.4640785580 + 9 H -1.9545523916 0.0297561996 -0.0650412142 + 10 H -0.9860710706 -1.3015589332 -0.1943832828 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0561781560 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516355 + N ( 3) 2.489601 1.466144 + H ( 4) 1.089144 2.164408 3.430168 + H ( 5) 1.090554 2.163433 2.797229 1.767587 + H ( 6) 1.090970 2.146765 2.716259 1.763225 1.767449 + H ( 7) 2.178007 1.092309 2.102204 2.535719 2.539012 3.071501 + H ( 8) 2.139365 1.094356 2.088475 2.454627 3.055568 2.499570 + H ( 9) 3.190756 2.078954 1.007593 4.087235 3.266866 3.598296 + H ( 10) 2.491790 2.073150 1.009768 3.558913 2.598543 2.435060 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.722544 + H ( 9) 2.231792 2.775521 + H ( 10) 2.843397 2.767704 1.651389 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000005 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2588 shell pairs + There are 17768 function pairs ( 22252 Cartesian) + Smallest overlap matrix eigenvalue = 6.80E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0917180129 3.49E-02 + 2 -134.9337977936 1.34E-02 + 3 -135.0971330572 3.97E-03 + 4 -135.1184251797 2.88E-03 + 5 -135.1482906342 2.70E-04 + 6 -135.1485511429 6.02E-05 + 7 -135.1485662157 1.03E-05 + 8 -135.1485666771 2.75E-06 + 9 -135.1485667063 8.28E-07 + 10 -135.1485667093 2.10E-07 + 11 -135.1485667095 3.16E-08 + 12 -135.1485667095 4.57E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 26.03 s + SCF energy in the final basis set = -135.1485667095 + Total energy in the final basis set = -135.1485667095 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.979 -0.825 -0.693 -0.564 -0.511 + -0.502 -0.446 -0.423 -0.407 -0.293 + -- Virtual -- + 0.069 0.102 0.107 0.131 0.150 0.158 0.167 0.232 + 0.252 0.291 0.308 0.356 0.362 0.380 0.456 0.466 + 0.472 0.481 0.498 0.506 0.522 0.535 0.563 0.572 + 0.596 0.614 0.625 0.658 0.724 0.807 0.824 0.871 + 0.907 0.976 1.005 1.023 1.033 1.050 1.092 1.098 + 1.124 1.137 1.150 1.169 1.204 1.230 1.263 1.291 + 1.299 1.325 1.361 1.388 1.404 1.429 1.468 1.524 + 1.547 1.563 1.608 1.630 1.700 1.755 1.842 1.859 + 2.215 2.292 2.324 2.335 2.419 2.434 2.506 2.562 + 2.576 2.635 2.648 2.706 2.789 2.795 2.821 2.847 + 2.878 2.911 2.948 2.992 3.001 3.064 3.070 3.092 + 3.099 3.116 3.134 3.153 3.215 3.243 3.283 3.293 + 3.320 3.347 3.371 3.399 3.419 3.432 3.472 3.490 + 3.513 3.523 3.539 3.573 3.651 3.680 3.704 3.739 + 3.755 3.776 3.799 3.844 3.858 3.882 3.921 3.942 + 3.978 3.983 4.012 4.034 4.037 4.054 4.086 4.107 + 4.181 4.214 4.218 4.243 4.250 4.295 4.312 4.367 + 4.397 4.461 4.485 4.643 4.718 4.734 4.780 4.792 + 4.830 4.838 4.870 4.943 4.988 5.023 5.152 5.170 + 5.178 5.270 5.279 5.305 5.310 5.373 5.384 5.456 + 5.491 5.538 5.668 5.758 5.782 5.798 5.859 5.900 + 5.965 6.113 6.156 6.707 11.814 12.946 13.506 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.979 -0.825 -0.693 -0.564 -0.511 + -0.502 -0.446 -0.423 -0.407 -0.293 + -- Virtual -- + 0.069 0.102 0.107 0.131 0.150 0.158 0.167 0.232 + 0.252 0.291 0.308 0.356 0.362 0.380 0.456 0.466 + 0.472 0.481 0.498 0.506 0.522 0.535 0.563 0.572 + 0.596 0.614 0.625 0.658 0.724 0.807 0.824 0.871 + 0.907 0.976 1.005 1.023 1.033 1.050 1.092 1.098 + 1.124 1.137 1.150 1.169 1.204 1.230 1.263 1.291 + 1.299 1.325 1.361 1.388 1.404 1.429 1.468 1.524 + 1.547 1.563 1.608 1.630 1.700 1.755 1.842 1.859 + 2.215 2.292 2.324 2.335 2.419 2.434 2.506 2.562 + 2.576 2.635 2.648 2.706 2.789 2.795 2.821 2.847 + 2.878 2.911 2.948 2.992 3.001 3.064 3.070 3.092 + 3.099 3.116 3.134 3.153 3.215 3.243 3.283 3.293 + 3.320 3.347 3.371 3.399 3.419 3.432 3.472 3.490 + 3.513 3.523 3.539 3.573 3.651 3.680 3.704 3.739 + 3.755 3.776 3.799 3.844 3.858 3.882 3.921 3.942 + 3.978 3.983 4.012 4.034 4.037 4.054 4.086 4.107 + 4.181 4.214 4.218 4.243 4.250 4.295 4.312 4.367 + 4.397 4.461 4.485 4.643 4.718 4.734 4.780 4.792 + 4.830 4.838 4.870 4.943 4.988 5.023 5.152 5.170 + 5.178 5.270 5.279 5.305 5.310 5.373 5.384 5.456 + 5.491 5.538 5.668 5.758 5.782 5.798 5.859 5.900 + 5.965 6.113 6.156 6.707 11.814 12.946 13.506 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.342314 0.000000 + 2 C -0.091483 0.000000 + 3 N -0.435501 0.000000 + 4 H 0.105283 0.000000 + 5 H 0.108288 0.000000 + 6 H 0.110854 0.000000 + 7 H 0.096058 0.000000 + 8 H 0.092989 0.000000 + 9 H 0.178446 0.000000 + 10 H 0.177379 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2386 Y 0.3285 Z -1.1535 + Tot 1.2228 + Quadrupole Moments (Debye-Ang) + XX -20.3831 XY -0.7784 YY -19.9277 + XZ 2.2532 YZ 1.1144 ZZ -22.4463 + Octopole Moments (Debye-Ang^2) + XXX -8.7065 XXY 3.6769 XYY -2.3089 + YYY 2.1703 XXZ -4.6266 XYZ -1.7090 + YYZ -2.7901 XZZ 0.0379 YZZ 2.2923 + ZZZ -6.4581 + Hexadecapole Moments (Debye-Ang^3) + XXXX -157.8437 XXXY -7.4044 XXYY -37.0543 + XYYY -5.5771 YYYY -54.3127 XXXZ 22.6067 + XXYZ 0.5344 XYYZ 7.5315 YYYZ -3.1561 + XXZZ -41.6215 XYZZ -3.3074 YYZZ -20.6270 + XZZZ 18.5412 YZZZ -2.8741 ZZZZ -55.4762 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005790 0.0055437 -0.0013516 -0.0002079 0.0000116 -0.0001191 + 2 -0.0017499 -0.0010076 -0.0001174 0.0000445 0.0001262 0.0000046 + 3 0.0021907 -0.0081175 -0.0033947 0.0000147 -0.0000225 0.0000379 + 7 8 9 10 + 1 -0.0018925 -0.0021343 -0.0010812 0.0006523 + 2 0.0011126 0.0019810 0.0011904 -0.0015843 + 3 0.0051771 0.0000152 0.0023848 0.0017142 + Max gradient component = 8.117E-03 + RMS gradient = 2.405E-03 + Gradient time: CPU 6.03 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2168214594 -0.1498022346 -0.3668244500 + 2 C 0.0355568479 0.3980528048 0.4102211480 + 3 N -1.1570073660 -0.4501079538 0.3208294356 + 4 H 2.1075301463 0.4577473504 -0.2126946266 + 5 H 1.0032702041 -0.1817977405 -1.4357869867 + 6 H 1.4397369545 -1.1641846719 -0.0328294327 + 7 H -0.2164835237 1.4184200825 0.1127885920 + 8 H 0.3151955928 0.4918726295 1.4640785580 + 9 H -1.9545523916 0.0297561996 -0.0650412142 + 10 H -0.9860710706 -1.3015589332 -0.1943832828 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148566709 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 130.000 130.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.956114 0.030591 0.045006 0.070000 0.078781 0.082737 + 0.083803 0.107383 0.134857 0.159933 0.160000 0.166428 + 0.236612 0.331570 0.345555 0.346455 0.347496 0.348532 + 0.350878 0.373044 0.458516 0.469268 1.055842 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000004 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00084405 + Step Taken. Stepsize is 0.160197 + + Maximum Tolerance Cnvgd? + Gradient 0.002483 0.000300 NO + Displacement 0.080493 0.001200 NO + Energy change -0.000537 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.161269 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2032410325 -0.1450811558 -0.3656432191 + 2 C 0.0290777915 0.3963982130 0.4305685784 + 3 N -1.1610482897 -0.4441205104 0.3254707443 + 4 H 2.0978304187 0.4591370795 -0.2174839552 + 5 H 0.9778577403 -0.1700944433 -1.4321716516 + 6 H 1.4310307008 -1.1622597933 -0.0428395837 + 7 H -0.1966115181 1.4133696659 0.1028865905 + 8 H 0.3275458418 0.4813597513 1.4809031955 + 9 H -1.9338418678 0.0249811495 -0.1175468886 + 10 H -0.9710849968 -1.3052924236 -0.1637860699 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1933520587 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518490 + N ( 3) 2.481316 1.460793 + H ( 4) 1.089643 2.168789 3.425050 + H ( 5) 1.090370 2.165848 2.781963 1.767975 + H ( 6) 1.091212 2.149186 2.714820 1.761832 1.766353 + H ( 7) 2.146596 1.092036 2.104745 2.505526 2.498628 3.050299 + H ( 8) 2.137523 1.095219 2.099393 2.453349 3.055046 2.498191 + H ( 9) 3.151470 2.071578 1.006743 4.056213 3.200670 3.568962 + H ( 10) 2.472758 2.061391 1.008502 3.540387 2.587635 2.409408 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744223 + H ( 9) 2.234767 2.806635 + H ( 10) 2.839374 2.753828 1.642762 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000007 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17778 function pairs ( 22264 Cartesian) + Smallest overlap matrix eigenvalue = 6.72E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0991839170 3.50E-02 + 2 -134.9345033417 1.34E-02 + 3 -135.0976529511 3.96E-03 + 4 -135.1190397590 2.88E-03 + 5 -135.1488209664 2.68E-04 + 6 -135.1490771339 6.00E-05 + 7 -135.1490921563 1.00E-05 + 8 -135.1490926003 2.68E-06 + 9 -135.1490926280 8.18E-07 + 10 -135.1490926310 2.11E-07 + 11 -135.1490926311 3.27E-08 + 12 -135.1490926311 4.56E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.41 s wall 25.68 s + SCF energy in the final basis set = -135.1490926311 + Total energy in the final basis set = -135.1490926311 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.981 -0.825 -0.693 -0.565 -0.512 + -0.503 -0.447 -0.422 -0.405 -0.295 + -- Virtual -- + 0.068 0.103 0.107 0.130 0.150 0.159 0.167 0.231 + 0.253 0.291 0.310 0.356 0.363 0.380 0.454 0.465 + 0.473 0.478 0.500 0.505 0.522 0.535 0.561 0.574 + 0.596 0.618 0.621 0.657 0.726 0.807 0.829 0.871 + 0.903 0.977 1.003 1.021 1.031 1.053 1.093 1.106 + 1.127 1.141 1.152 1.168 1.207 1.231 1.256 1.288 + 1.298 1.323 1.362 1.385 1.405 1.431 1.471 1.523 + 1.547 1.561 1.609 1.631 1.699 1.757 1.848 1.855 + 2.220 2.295 2.328 2.344 2.423 2.439 2.500 2.564 + 2.572 2.632 2.645 2.705 2.791 2.794 2.823 2.849 + 2.878 2.916 2.943 2.991 3.007 3.071 3.074 3.093 + 3.099 3.119 3.124 3.158 3.211 3.238 3.279 3.295 + 3.321 3.345 3.373 3.403 3.421 3.437 3.471 3.485 + 3.514 3.528 3.541 3.578 3.653 3.675 3.713 3.745 + 3.756 3.778 3.804 3.842 3.861 3.884 3.922 3.938 + 3.974 3.984 4.006 4.029 4.034 4.058 4.087 4.110 + 4.183 4.215 4.225 4.244 4.245 4.300 4.312 4.363 + 4.408 4.463 4.484 4.649 4.724 4.741 4.783 4.792 + 4.824 4.842 4.862 4.945 4.974 5.021 5.161 5.170 + 5.191 5.275 5.278 5.308 5.317 5.372 5.392 5.461 + 5.489 5.546 5.670 5.758 5.790 5.802 5.850 5.903 + 5.965 6.106 6.166 6.717 11.829 12.995 13.509 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.981 -0.825 -0.693 -0.565 -0.512 + -0.503 -0.447 -0.422 -0.405 -0.295 + -- Virtual -- + 0.068 0.103 0.107 0.130 0.150 0.159 0.167 0.231 + 0.253 0.291 0.310 0.356 0.363 0.380 0.454 0.465 + 0.473 0.478 0.500 0.505 0.522 0.535 0.561 0.574 + 0.596 0.618 0.621 0.657 0.726 0.807 0.829 0.871 + 0.903 0.977 1.003 1.021 1.031 1.053 1.093 1.106 + 1.127 1.141 1.152 1.168 1.207 1.231 1.256 1.288 + 1.298 1.323 1.362 1.385 1.405 1.431 1.471 1.523 + 1.547 1.561 1.609 1.631 1.699 1.757 1.848 1.855 + 2.220 2.295 2.328 2.344 2.423 2.439 2.500 2.564 + 2.572 2.632 2.645 2.705 2.791 2.794 2.823 2.849 + 2.878 2.916 2.943 2.991 3.007 3.071 3.074 3.093 + 3.099 3.119 3.124 3.158 3.211 3.238 3.279 3.295 + 3.321 3.345 3.373 3.403 3.421 3.437 3.471 3.485 + 3.514 3.528 3.541 3.578 3.653 3.675 3.713 3.745 + 3.756 3.778 3.804 3.842 3.861 3.884 3.922 3.938 + 3.974 3.984 4.006 4.029 4.034 4.058 4.087 4.110 + 4.183 4.215 4.225 4.244 4.245 4.300 4.312 4.363 + 4.408 4.463 4.484 4.649 4.724 4.741 4.783 4.792 + 4.824 4.842 4.862 4.945 4.974 5.021 5.161 5.170 + 5.191 5.275 5.278 5.308 5.317 5.372 5.392 5.461 + 5.489 5.546 5.670 5.758 5.790 5.802 5.850 5.903 + 5.965 6.106 6.166 6.717 11.829 12.995 13.509 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.342414 0.000000 + 2 C -0.091634 0.000000 + 3 N -0.430502 0.000000 + 4 H 0.104202 0.000000 + 5 H 0.108287 0.000000 + 6 H 0.108512 0.000000 + 7 H 0.097208 0.000000 + 8 H 0.092357 0.000000 + 9 H 0.177853 0.000000 + 10 H 0.176131 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2827 Y 0.3002 Z -1.1869 + Tot 1.2565 + Quadrupole Moments (Debye-Ang) + XX -20.6535 XY -0.7223 YY -19.9053 + XZ 2.4416 YZ 0.9773 ZZ -22.4004 + Octopole Moments (Debye-Ang^2) + XXX -7.9078 XXY 3.6388 XYY -2.2113 + YYY 1.9656 XXZ -5.1049 XYZ -1.6062 + YYZ -2.8741 XZZ 0.1653 YZZ 2.2323 + ZZZ -6.7241 + Hexadecapole Moments (Debye-Ang^3) + XXXX -157.9072 XXXY -7.5445 XXYY -36.8497 + XYYY -5.5519 YYYY -53.9086 XXXZ 23.2574 + XXYZ 0.4863 XYYZ 7.3885 YYYZ -3.3970 + XXZZ -41.5001 XYZZ -3.3136 YYZZ -20.7115 + XZZZ 18.5742 YZZZ -2.9194 ZZZZ -56.1356 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0011518 -0.0008698 0.0010020 0.0000076 0.0003057 -0.0003548 + 2 0.0002226 -0.0020094 -0.0003367 -0.0000261 -0.0000989 0.0002573 + 3 0.0007571 -0.0016811 -0.0046921 0.0000526 -0.0000281 0.0002246 + 7 8 9 10 + 1 0.0006352 0.0003170 -0.0000995 0.0002084 + 2 0.0007313 0.0008451 0.0002188 0.0001961 + 3 0.0006948 0.0007854 0.0024176 0.0014692 + Max gradient component = 4.692E-03 + RMS gradient = 1.212E-03 + Gradient time: CPU 6.02 s wall 6.51 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2032410325 -0.1450811558 -0.3656432191 + 2 C 0.0290777915 0.3963982130 0.4305685784 + 3 N -1.1610482897 -0.4441205104 0.3254707443 + 4 H 2.0978304187 0.4591370795 -0.2174839552 + 5 H 0.9778577403 -0.1700944433 -1.4321716516 + 6 H 1.4310307008 -1.1622597933 -0.0428395837 + 7 H -0.1966115181 1.4133696659 0.1028865905 + 8 H 0.3275458418 0.4813597513 1.4809031955 + 9 H -1.9338418678 0.0249811495 -0.1175468886 + 10 H -0.9710849968 -1.3052924236 -0.1637860699 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149092631 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 130.000 130.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.939121 0.018710 0.045003 0.072095 0.080112 0.082948 + 0.083819 0.117061 0.135218 0.159969 0.160000 0.162151 + 0.166782 0.238426 0.333064 0.345756 0.346549 0.347553 + 0.349020 0.362770 0.372013 0.459706 0.475226 1.085251 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000102 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00022601 + Step Taken. Stepsize is 0.099756 + + Maximum Tolerance Cnvgd? + Gradient 0.001768 0.000300 NO + Displacement 0.050852 0.001200 NO + Energy change -0.000526 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.097356 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1990589178 -0.1440522396 -0.3651727876 + 2 C 0.0272696597 0.3952052892 0.4419627802 + 3 N -1.1662675475 -0.4404219015 0.3334133411 + 4 H 2.0940091963 0.4610147609 -0.2220098086 + 5 H 0.9627896243 -0.1638259421 -1.4294667300 + 6 H 1.4336080778 -1.1630032575 -0.0512654208 + 7 H -0.1922100817 1.4081676619 0.1001678692 + 8 H 0.3310183502 0.4765531359 1.4897909098 + 9 H -1.9162355222 0.0255669647 -0.1518494172 + 10 H -0.9690438216 -1.3068069392 -0.1452129956 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1704148331 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521630 + N ( 3) 2.484075 1.461023 + H ( 4) 1.089742 2.171774 3.427898 + H ( 5) 1.090383 2.165632 2.777973 1.768625 + H ( 6) 1.091702 2.156172 2.725703 1.761453 1.766200 + H ( 7) 2.135780 1.091370 2.102493 2.495535 2.478905 3.045839 + H ( 8) 2.139985 1.093995 2.102360 2.457364 3.054715 2.505734 + H ( 9) 3.127193 2.065541 1.007511 4.034427 3.155465 3.555878 + H ( 10) 2.470030 2.057732 1.009259 3.537426 2.586058 2.408784 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.752919 + H ( 9) 2.224266 2.819312 + H ( 10) 2.834567 2.746593 1.634759 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000009 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17778 function pairs ( 22264 Cartesian) + Smallest overlap matrix eigenvalue = 6.72E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0964877960 3.50E-02 + 2 -134.9341990821 1.34E-02 + 3 -135.0977971058 3.96E-03 + 4 -135.1192600797 2.88E-03 + 5 -135.1489849644 2.71E-04 + 6 -135.1492483889 5.99E-05 + 7 -135.1492634008 9.97E-06 + 8 -135.1492638425 2.68E-06 + 9 -135.1492638704 8.24E-07 + 10 -135.1492638734 2.13E-07 + 11 -135.1492638736 3.34E-08 + 12 -135.1492638736 4.70E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.46 s wall 25.85 s + SCF energy in the final basis set = -135.1492638736 + Total energy in the final basis set = -135.1492638736 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.982 -0.825 -0.693 -0.565 -0.512 + -0.502 -0.448 -0.422 -0.404 -0.297 + -- Virtual -- + 0.068 0.103 0.107 0.130 0.150 0.159 0.166 0.230 + 0.253 0.291 0.310 0.356 0.364 0.379 0.451 0.464 + 0.474 0.477 0.500 0.504 0.521 0.535 0.560 0.576 + 0.596 0.617 0.621 0.656 0.726 0.805 0.831 0.870 + 0.900 0.978 1.002 1.018 1.031 1.053 1.092 1.111 + 1.127 1.140 1.153 1.168 1.208 1.231 1.254 1.285 + 1.300 1.323 1.362 1.385 1.404 1.430 1.471 1.522 + 1.545 1.562 1.609 1.632 1.696 1.758 1.848 1.854 + 2.221 2.294 2.328 2.350 2.421 2.440 2.496 2.558 + 2.572 2.631 2.645 2.704 2.790 2.795 2.824 2.848 + 2.879 2.917 2.941 2.989 3.008 3.075 3.078 3.094 + 3.098 3.118 3.123 3.160 3.209 3.235 3.276 3.295 + 3.319 3.345 3.374 3.405 3.422 3.435 3.470 3.481 + 3.514 3.526 3.538 3.582 3.648 3.673 3.717 3.745 + 3.756 3.775 3.804 3.840 3.860 3.884 3.924 3.938 + 3.971 3.984 4.003 4.026 4.030 4.060 4.086 4.111 + 4.180 4.213 4.225 4.237 4.244 4.303 4.310 4.358 + 4.416 4.462 4.481 4.655 4.722 4.744 4.783 4.797 + 4.821 4.842 4.863 4.945 4.972 5.024 5.161 5.172 + 5.199 5.273 5.280 5.307 5.321 5.369 5.391 5.460 + 5.486 5.550 5.664 5.754 5.789 5.802 5.842 5.900 + 5.957 6.094 6.167 6.724 11.831 12.979 13.495 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.982 -0.825 -0.693 -0.565 -0.512 + -0.502 -0.448 -0.422 -0.404 -0.297 + -- Virtual -- + 0.068 0.103 0.107 0.130 0.150 0.159 0.166 0.230 + 0.253 0.291 0.310 0.356 0.364 0.379 0.451 0.464 + 0.474 0.477 0.500 0.504 0.521 0.535 0.560 0.576 + 0.596 0.617 0.621 0.656 0.726 0.805 0.831 0.870 + 0.900 0.978 1.002 1.018 1.031 1.053 1.092 1.111 + 1.127 1.140 1.153 1.168 1.208 1.231 1.254 1.285 + 1.300 1.323 1.362 1.385 1.404 1.430 1.471 1.522 + 1.545 1.562 1.609 1.632 1.696 1.758 1.848 1.854 + 2.221 2.294 2.328 2.350 2.421 2.440 2.496 2.558 + 2.572 2.631 2.645 2.704 2.790 2.795 2.824 2.848 + 2.879 2.917 2.941 2.989 3.008 3.075 3.078 3.094 + 3.098 3.118 3.123 3.160 3.209 3.235 3.276 3.295 + 3.319 3.345 3.374 3.405 3.422 3.435 3.470 3.481 + 3.514 3.526 3.538 3.582 3.648 3.673 3.717 3.745 + 3.756 3.775 3.804 3.840 3.860 3.884 3.924 3.938 + 3.971 3.984 4.003 4.026 4.030 4.060 4.086 4.111 + 4.180 4.213 4.225 4.237 4.244 4.303 4.310 4.358 + 4.416 4.462 4.481 4.655 4.722 4.744 4.783 4.797 + 4.821 4.842 4.863 4.945 4.972 5.024 5.161 5.172 + 5.199 5.273 5.280 5.307 5.321 5.369 5.391 5.460 + 5.486 5.550 5.664 5.754 5.789 5.802 5.842 5.900 + 5.957 6.094 6.167 6.724 11.831 12.979 13.495 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.342215 0.000000 + 2 C -0.094089 0.000000 + 3 N -0.425895 0.000000 + 4 H 0.103823 0.000000 + 5 H 0.107977 0.000000 + 6 H 0.107953 0.000000 + 7 H 0.098122 0.000000 + 8 H 0.093746 0.000000 + 9 H 0.176104 0.000000 + 10 H 0.174474 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.3315 Y 0.2891 Z -1.2189 + Tot 1.2958 + Quadrupole Moments (Debye-Ang) + XX -20.8627 XY -0.7077 YY -19.8916 + XZ 2.5808 YZ 0.9111 ZZ -22.3700 + Octopole Moments (Debye-Ang^2) + XXX -7.2265 XXY 3.6192 XYY -2.1583 + YYY 1.8848 XXZ -5.4558 XYZ -1.5550 + YYZ -2.9311 XZZ 0.2285 YZZ 2.2209 + ZZZ -6.9358 + Hexadecapole Moments (Debye-Ang^3) + XXXX -159.0417 XXXY -7.6214 XXYY -36.7777 + XYYY -5.5407 YYYY -53.6900 XXXZ 23.8903 + XXYZ 0.4786 XYYZ 7.3567 YYYZ -3.4946 + XXZZ -41.5997 XYZZ -3.3081 YYZZ -20.7675 + XZZZ 18.8068 YZZZ -2.9004 ZZZZ -56.6131 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007779 -0.0030284 0.0020462 0.0000512 0.0001431 -0.0000799 + 2 0.0005818 -0.0009131 -0.0005516 -0.0001029 -0.0001103 0.0000345 + 3 -0.0001173 0.0018795 -0.0037682 0.0001410 -0.0000103 0.0001134 + 7 8 9 10 + 1 0.0011535 0.0008342 -0.0001611 -0.0001808 + 2 0.0000527 0.0002843 0.0002092 0.0005153 + 3 -0.0012123 0.0004411 0.0019270 0.0006061 + Max gradient component = 3.768E-03 + RMS gradient = 1.176E-03 + Gradient time: CPU 5.99 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1990589178 -0.1440522396 -0.3651727876 + 2 C 0.0272696597 0.3952052892 0.4419627802 + 3 N -1.1662675475 -0.4404219015 0.3334133411 + 4 H 2.0940091963 0.4610147609 -0.2220098086 + 5 H 0.9627896243 -0.1638259421 -1.4294667300 + 6 H 1.4336080778 -1.1630032575 -0.0512654208 + 7 H -0.1922100817 1.4081676619 0.1001678692 + 8 H 0.3310183502 0.4765531359 1.4897909098 + 9 H -1.9162355222 0.0255669647 -0.1518494172 + 10 H -0.9690438216 -1.3068069392 -0.1452129956 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149263874 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 130.000 130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.009485 0.045000 0.074163 0.081906 0.082803 0.083796 + 0.118650 0.135322 0.159713 0.160000 0.160000 0.161802 + 0.166629 0.236784 0.329660 0.345690 0.346461 0.347469 + 0.348263 0.349801 0.378005 0.458329 0.468166 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00025201 + Step Taken. Stepsize is 0.142369 + + Maximum Tolerance Cnvgd? + Gradient 0.001575 0.000300 NO + Displacement 0.069341 0.001200 NO + Energy change -0.000171 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.130208 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1947589361 -0.1439327471 -0.3652278367 + 2 C 0.0269788146 0.3938790202 0.4545716559 + 3 N -1.1750602855 -0.4357539756 0.3488930582 + 4 H 2.0897480056 0.4630085353 -0.2299460576 + 5 H 0.9440788509 -0.1571877690 -1.4264012681 + 6 H 1.4362741536 -1.1646198932 -0.0616045192 + 7 H -0.1916233795 1.4019860651 0.1010469065 + 8 H 0.3325610425 0.4711160268 1.5000012125 + 9 H -1.8869959738 0.0250381263 -0.1977134298 + 10 H -0.9667233115 -1.3051358559 -0.1232619812 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1020563512 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524803 + N ( 3) 2.492222 1.464362 + H ( 4) 1.089809 2.174479 3.435375 + H ( 5) 1.090461 2.163979 2.778492 1.768815 + H ( 6) 1.091934 2.163671 2.742047 1.761971 1.766309 + H ( 7) 2.128223 1.090434 2.099015 2.489155 2.460476 3.043677 + H ( 8) 2.144936 1.091911 2.102471 2.465865 3.054922 2.516431 + H ( 9) 3.090926 2.055436 1.008940 4.000919 3.091580 3.532412 + H ( 10) 2.465552 2.051338 1.011019 3.532667 2.582077 2.407892 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760216 + H ( 9) 2.204435 2.829780 + H ( 10) 2.824819 2.734629 1.619200 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17777 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 6.71E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0907758035 3.49E-02 + 2 -134.9333535484 1.34E-02 + 3 -135.0978822445 3.97E-03 + 4 -135.1194788880 2.87E-03 + 5 -135.1491081185 2.79E-04 + 6 -135.1493881173 5.99E-05 + 7 -135.1494031512 9.99E-06 + 8 -135.1494035982 2.76E-06 + 9 -135.1494036277 8.48E-07 + 10 -135.1494036308 2.15E-07 + 11 -135.1494036310 3.40E-08 + 12 -135.1494036310 4.91E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.35 s wall 25.85 s + SCF energy in the final basis set = -135.1494036310 + Total energy in the final basis set = -135.1494036310 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.526 -0.983 -0.825 -0.693 -0.564 -0.511 + -0.501 -0.449 -0.422 -0.404 -0.300 + -- Virtual -- + 0.067 0.103 0.107 0.129 0.149 0.159 0.166 0.229 + 0.253 0.291 0.309 0.355 0.364 0.378 0.446 0.463 + 0.473 0.477 0.500 0.503 0.521 0.534 0.559 0.578 + 0.597 0.614 0.622 0.655 0.727 0.800 0.831 0.868 + 0.898 0.980 1.000 1.014 1.031 1.054 1.090 1.117 + 1.126 1.138 1.154 1.168 1.207 1.232 1.253 1.283 + 1.304 1.322 1.362 1.387 1.401 1.430 1.470 1.519 + 1.540 1.562 1.610 1.636 1.691 1.758 1.844 1.858 + 2.221 2.292 2.324 2.360 2.415 2.441 2.490 2.547 + 2.574 2.632 2.645 2.702 2.787 2.796 2.824 2.844 + 2.878 2.914 2.939 2.988 3.009 3.076 3.085 3.092 + 3.097 3.114 3.128 3.164 3.206 3.231 3.272 3.296 + 3.318 3.347 3.378 3.407 3.423 3.429 3.470 3.474 + 3.514 3.521 3.534 3.589 3.635 3.672 3.718 3.745 + 3.757 3.770 3.804 3.837 3.858 3.881 3.929 3.939 + 3.969 3.982 4.000 4.018 4.028 4.063 4.081 4.116 + 4.173 4.211 4.222 4.228 4.242 4.304 4.312 4.351 + 4.427 4.459 4.479 4.662 4.718 4.745 4.783 4.806 + 4.818 4.845 4.867 4.947 4.974 5.031 5.149 5.183 + 5.210 5.271 5.283 5.306 5.322 5.365 5.386 5.457 + 5.481 5.561 5.648 5.747 5.784 5.801 5.834 5.897 + 5.938 6.077 6.168 6.738 11.826 12.924 13.478 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.526 -0.983 -0.825 -0.693 -0.564 -0.511 + -0.501 -0.449 -0.422 -0.404 -0.300 + -- Virtual -- + 0.067 0.103 0.107 0.129 0.149 0.159 0.166 0.229 + 0.253 0.291 0.309 0.355 0.364 0.378 0.446 0.463 + 0.473 0.477 0.500 0.503 0.521 0.534 0.559 0.578 + 0.597 0.614 0.622 0.655 0.727 0.800 0.831 0.868 + 0.898 0.980 1.000 1.014 1.031 1.054 1.090 1.117 + 1.126 1.138 1.154 1.168 1.207 1.232 1.253 1.283 + 1.304 1.322 1.362 1.387 1.401 1.430 1.470 1.519 + 1.540 1.562 1.610 1.636 1.691 1.758 1.844 1.858 + 2.221 2.292 2.324 2.360 2.415 2.441 2.490 2.547 + 2.574 2.632 2.645 2.702 2.787 2.796 2.824 2.844 + 2.878 2.914 2.939 2.988 3.009 3.076 3.085 3.092 + 3.097 3.114 3.128 3.164 3.206 3.231 3.272 3.296 + 3.318 3.347 3.378 3.407 3.423 3.429 3.470 3.474 + 3.514 3.521 3.534 3.589 3.635 3.672 3.718 3.745 + 3.757 3.770 3.804 3.837 3.858 3.881 3.929 3.939 + 3.969 3.982 4.000 4.018 4.028 4.063 4.081 4.116 + 4.173 4.211 4.222 4.228 4.242 4.304 4.312 4.351 + 4.427 4.459 4.479 4.662 4.718 4.745 4.783 4.806 + 4.818 4.845 4.867 4.947 4.974 5.031 5.149 5.183 + 5.210 5.271 5.283 5.306 5.322 5.365 5.386 5.457 + 5.481 5.561 5.648 5.747 5.784 5.801 5.834 5.897 + 5.938 6.077 6.168 6.738 11.826 12.924 13.478 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341843 0.000000 + 2 C -0.098850 0.000000 + 3 N -0.417626 0.000000 + 4 H 0.103707 0.000000 + 5 H 0.107441 0.000000 + 6 H 0.107853 0.000000 + 7 H 0.099244 0.000000 + 8 H 0.096547 0.000000 + 9 H 0.172569 0.000000 + 10 H 0.170958 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.4200 Y 0.2798 Z -1.2734 + Tot 1.3697 + Quadrupole Moments (Debye-Ang) + XX -21.1806 XY -0.7005 YY -19.8926 + XZ 2.7681 YZ 0.8440 ZZ -22.3209 + Octopole Moments (Debye-Ang^2) + XXX -6.1269 XXY 3.6037 XYY -2.0600 + YYY 1.8467 XXZ -5.9462 XYZ -1.5075 + YYZ -3.0101 XZZ 0.3071 YZZ 2.2175 + ZZZ -7.2584 + Hexadecapole Moments (Debye-Ang^3) + XXXX -161.0304 XXXY -7.6843 XXYY -36.7280 + XYYY -5.5895 YYYY -53.4929 XXXZ 24.8277 + XXYZ 0.4833 XYYZ 7.3644 YYYZ -3.5633 + XXZZ -41.7770 XYZZ -3.3033 YYZZ -20.8469 + XZZZ 19.2657 YZZZ -2.8332 ZZZZ -57.3117 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001406 -0.0035887 0.0016246 0.0000672 -0.0001440 0.0001413 + 2 0.0004841 0.0006875 -0.0008100 -0.0000969 -0.0000042 -0.0001306 + 3 -0.0008778 0.0046609 -0.0005741 0.0001895 0.0000525 -0.0000787 + 7 8 9 10 + 1 0.0011577 0.0006666 0.0004614 -0.0005267 + 2 -0.0008847 -0.0003312 0.0000217 0.0010643 + 3 -0.0028980 -0.0001380 0.0007535 -0.0010898 + Max gradient component = 4.661E-03 + RMS gradient = 1.346E-03 + Gradient time: CPU 6.02 s wall 6.58 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1947589361 -0.1439327471 -0.3652278367 + 2 C 0.0269788146 0.3938790202 0.4545716559 + 3 N -1.1750602855 -0.4357539756 0.3488930582 + 4 H 2.0897480056 0.4630085353 -0.2299460576 + 5 H 0.9440788509 -0.1571877690 -1.4264012681 + 6 H 1.4362741536 -1.1646198932 -0.0616045192 + 7 H -0.1916233795 1.4019860651 0.1010469065 + 8 H 0.3325610425 0.4711160268 1.5000012125 + 9 H -1.8869959738 0.0250381263 -0.1977134298 + 10 H -0.9667233115 -1.3051358559 -0.1232619812 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149403631 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 130.000 130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011355 0.045001 0.071729 0.079378 0.082677 0.083796 + 0.107174 0.135172 0.159987 0.159999 0.160728 0.163322 + 0.166321 0.233188 0.327598 0.343045 0.345874 0.347044 + 0.347590 0.349150 0.381529 0.456665 0.465751 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00005493 + Step Taken. Stepsize is 0.024903 + + Maximum Tolerance Cnvgd? + Gradient 0.001264 0.000300 NO + Displacement 0.014163 0.001200 NO + Energy change -0.000140 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.016786 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1959823657 -0.1446290061 -0.3656515230 + 2 C 0.0286564158 0.3945112070 0.4525215581 + 3 N -1.1760099844 -0.4363282747 0.3521862960 + 4 H 2.0908514544 0.4625153086 -0.2310753005 + 5 H 0.9464942487 -0.1588308916 -1.4271482742 + 6 H 1.4361722985 -1.1649393352 -0.0603282847 + 7 H -0.1950255477 1.4035394196 0.1046070071 + 8 H 0.3317231888 0.4717537804 1.4985007486 + 9 H -1.8874822331 0.0240071211 -0.1971785324 + 10 H -0.9673653534 -1.3032017962 -0.1260759545 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0584601771 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524050 + N ( 3) 2.495341 1.466827 + H ( 4) 1.089737 2.173609 3.438095 + H ( 5) 1.090514 2.163740 2.783534 1.768111 + H ( 6) 1.091763 2.162407 2.743089 1.762489 1.766419 + H ( 7) 2.133746 1.090512 2.099700 2.494683 2.467862 3.047145 + H ( 8) 2.145212 1.091736 2.100455 2.466992 3.055324 2.515655 + H ( 9) 3.092665 2.056932 1.009903 4.002571 3.094782 3.532563 + H ( 10) 2.465717 2.051600 1.011799 3.532913 2.581711 2.408409 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.757449 + H ( 9) 2.204222 2.828547 + H ( 10) 2.824212 2.734474 1.616525 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17777 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 6.73E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0877682981 3.49E-02 + 2 -134.9330217642 1.34E-02 + 3 -135.0978373180 3.97E-03 + 4 -135.1194774709 2.87E-03 + 5 -135.1491417561 2.82E-04 + 6 -135.1494273977 6.00E-05 + 7 -135.1494424876 1.01E-05 + 8 -135.1494429416 2.81E-06 + 9 -135.1494429722 8.58E-07 + 10 -135.1494429754 2.15E-07 + 11 -135.1494429756 3.39E-08 + 12 -135.1494429756 4.96E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.32 s wall 25.55 s + SCF energy in the final basis set = -135.1494429756 + Total energy in the final basis set = -135.1494429756 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.526 -0.983 -0.825 -0.693 -0.563 -0.511 + -0.501 -0.449 -0.421 -0.404 -0.301 + -- Virtual -- + 0.067 0.103 0.107 0.129 0.149 0.159 0.166 0.229 + 0.253 0.290 0.309 0.355 0.363 0.377 0.445 0.463 + 0.473 0.477 0.500 0.503 0.521 0.534 0.559 0.578 + 0.597 0.613 0.622 0.655 0.726 0.799 0.830 0.867 + 0.898 0.980 1.000 1.015 1.031 1.053 1.090 1.117 + 1.126 1.138 1.154 1.168 1.207 1.232 1.254 1.283 + 1.304 1.322 1.362 1.387 1.400 1.430 1.469 1.519 + 1.539 1.561 1.610 1.637 1.690 1.757 1.845 1.859 + 2.221 2.291 2.322 2.359 2.413 2.440 2.489 2.546 + 2.574 2.633 2.644 2.701 2.787 2.795 2.824 2.842 + 2.878 2.913 2.939 2.989 3.008 3.075 3.085 3.091 + 3.097 3.114 3.129 3.164 3.206 3.231 3.272 3.296 + 3.317 3.347 3.379 3.407 3.421 3.428 3.469 3.473 + 3.513 3.520 3.533 3.588 3.633 3.671 3.716 3.744 + 3.757 3.770 3.802 3.838 3.856 3.879 3.929 3.938 + 3.969 3.981 4.000 4.018 4.029 4.063 4.079 4.118 + 4.172 4.211 4.222 4.224 4.242 4.302 4.312 4.349 + 4.428 4.459 4.477 4.662 4.718 4.744 4.783 4.805 + 4.819 4.845 4.870 4.948 4.975 5.032 5.148 5.183 + 5.209 5.271 5.283 5.305 5.318 5.364 5.384 5.456 + 5.480 5.562 5.642 5.744 5.781 5.800 5.835 5.894 + 5.934 6.073 6.165 6.739 11.816 12.896 13.477 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.526 -0.983 -0.825 -0.693 -0.563 -0.511 + -0.501 -0.449 -0.421 -0.404 -0.301 + -- Virtual -- + 0.067 0.103 0.107 0.129 0.149 0.159 0.166 0.229 + 0.253 0.290 0.309 0.355 0.363 0.377 0.445 0.463 + 0.473 0.477 0.500 0.503 0.521 0.534 0.559 0.578 + 0.597 0.613 0.622 0.655 0.726 0.799 0.830 0.867 + 0.898 0.980 1.000 1.015 1.031 1.053 1.090 1.117 + 1.126 1.138 1.154 1.168 1.207 1.232 1.254 1.283 + 1.304 1.322 1.362 1.387 1.400 1.430 1.469 1.519 + 1.539 1.561 1.610 1.637 1.690 1.757 1.845 1.859 + 2.221 2.291 2.322 2.359 2.413 2.440 2.489 2.546 + 2.574 2.633 2.644 2.701 2.787 2.795 2.824 2.842 + 2.878 2.913 2.939 2.989 3.008 3.075 3.085 3.091 + 3.097 3.114 3.129 3.164 3.206 3.231 3.272 3.296 + 3.317 3.347 3.379 3.407 3.421 3.428 3.469 3.473 + 3.513 3.520 3.533 3.588 3.633 3.671 3.716 3.744 + 3.757 3.770 3.802 3.838 3.856 3.879 3.929 3.938 + 3.969 3.981 4.000 4.018 4.029 4.063 4.079 4.118 + 4.172 4.211 4.222 4.224 4.242 4.302 4.312 4.349 + 4.428 4.459 4.477 4.662 4.718 4.744 4.783 4.805 + 4.819 4.845 4.870 4.948 4.975 5.032 5.148 5.183 + 5.209 5.271 5.283 5.305 5.318 5.364 5.384 5.456 + 5.480 5.562 5.642 5.744 5.781 5.800 5.835 5.894 + 5.934 6.073 6.165 6.739 11.816 12.896 13.477 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341754 0.000000 + 2 C -0.099560 0.000000 + 3 N -0.416713 0.000000 + 4 H 0.103947 0.000000 + 5 H 0.107383 0.000000 + 6 H 0.108304 0.000000 + 7 H 0.099243 0.000000 + 8 H 0.097077 0.000000 + 9 H 0.171912 0.000000 + 10 H 0.170161 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.4307 Y 0.2859 Z -1.2833 + Tot 1.3835 + Quadrupole Moments (Debye-Ang) + XX -21.1827 XY -0.7118 YY -19.9036 + XZ 2.7745 YZ 0.8630 ZZ -22.3266 + Octopole Moments (Debye-Ang^2) + XXX -6.0842 XXY 3.6125 XYY -2.0459 + YYY 1.8970 XXZ -5.9744 XYZ -1.5267 + YYZ -3.0148 XZZ 0.3157 YZZ 2.2290 + ZZZ -7.2933 + Hexadecapole Moments (Debye-Ang^3) + XXXX -161.2784 XXXY -7.6789 XXYY -36.7841 + XYYY -5.6454 YYYY -53.5743 XXXZ 24.9161 + XXYZ 0.4994 XYYZ 7.4022 YYYZ -3.5172 + XXZZ -41.8339 XYZZ -3.3158 YYZZ -20.8582 + XZZZ 19.3577 YZZZ -2.8002 ZZZZ -57.3408 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003909 -0.0019060 0.0010861 0.0000224 -0.0001253 0.0000879 + 2 0.0001385 0.0009417 -0.0009138 -0.0000564 0.0000512 -0.0001091 + 3 -0.0005037 0.0033854 0.0008140 0.0001140 0.0000440 -0.0001017 + 7 8 9 10 + 1 0.0007085 0.0002441 0.0000422 -0.0005507 + 2 -0.0007172 -0.0002407 0.0000227 0.0008830 + 3 -0.0022677 -0.0001674 0.0002221 -0.0015390 + Max gradient component = 3.385E-03 + RMS gradient = 9.825E-04 + Gradient time: CPU 6.12 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1959823657 -0.1446290061 -0.3656515230 + 2 C 0.0286564158 0.3945112070 0.4525215581 + 3 N -1.1760099844 -0.4363282747 0.3521862960 + 4 H 2.0908514544 0.4625153086 -0.2310753005 + 5 H 0.9464942487 -0.1588308916 -1.4271482742 + 6 H 1.4361722985 -1.1649393352 -0.0603282847 + 7 H -0.1950255477 1.4035394196 0.1046070071 + 8 H 0.3317231888 0.4717537804 1.4985007486 + 9 H -1.8874822331 0.0240071211 -0.1971785324 + 10 H -0.9673653534 -1.3032017962 -0.1260759545 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149442976 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 130.000 130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011476 0.043719 0.045050 0.077895 0.082740 0.083816 + 0.100949 0.134893 0.159911 0.160018 0.160461 0.162724 + 0.166146 0.234257 0.332302 0.345813 0.345929 0.347494 + 0.348913 0.349768 0.367161 0.456896 0.468663 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002235 + Step Taken. Stepsize is 0.021679 + + Maximum Tolerance Cnvgd? + Gradient 0.000585 0.000300 NO + Displacement 0.012321 0.001200 NO + Energy change -0.000039 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.018476 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1960252808 -0.1451684506 -0.3660610710 + 2 C 0.0298199609 0.3951665075 0.4500978644 + 3 N -1.1756259565 -0.4375064649 0.3541685658 + 4 H 2.0911801378 0.4615991637 -0.2319238569 + 5 H 0.9489456593 -0.1610875772 -1.4281549512 + 6 H 1.4341225520 -1.1649161229 -0.0580130922 + 7 H -0.1980977048 1.4054535532 0.1082228475 + 8 H 0.3310614113 0.4726248462 1.4968373041 + 9 H -1.8876458210 0.0234894045 -0.1947384194 + 10 H -0.9657886666 -1.3012573267 -0.1300774504 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0541557256 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522535 + N ( 3) 2.495781 1.468212 + H ( 4) 1.089707 2.172274 3.438592 + H ( 5) 1.090571 2.163803 2.786914 1.767316 + H ( 6) 1.091544 2.159653 2.740402 1.762816 1.766453 + H ( 7) 2.138446 1.090644 2.100608 2.499471 2.475927 3.049357 + H ( 8) 2.144813 1.091975 2.098604 2.467135 3.055970 2.513134 + H ( 9) 3.093028 2.056850 1.010341 4.003046 3.098651 3.530601 + H ( 10) 2.462858 2.050779 1.012221 3.530311 2.578992 2.404861 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.754545 + H ( 9) 2.203675 2.825918 + H ( 10) 2.823547 2.734105 1.615226 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17777 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 6.74E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0875225373 3.49E-02 + 2 -134.9328846631 1.34E-02 + 3 -135.0977867144 3.97E-03 + 4 -135.1194627719 2.88E-03 + 5 -135.1491509787 2.83E-04 + 6 -135.1494387253 6.02E-05 + 7 -135.1494538777 1.02E-05 + 8 -135.1494543374 2.85E-06 + 9 -135.1494543687 8.63E-07 + 10 -135.1494543720 2.15E-07 + 11 -135.1494543721 3.38E-08 + 12 -135.1494543722 4.95E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 25.43 s + SCF energy in the final basis set = -135.1494543722 + Total energy in the final basis set = -135.1494543722 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.526 -0.982 -0.825 -0.693 -0.563 -0.511 + -0.500 -0.449 -0.421 -0.404 -0.301 + -- Virtual -- + 0.067 0.103 0.107 0.129 0.149 0.159 0.166 0.229 + 0.253 0.290 0.309 0.355 0.363 0.376 0.445 0.463 + 0.473 0.477 0.501 0.503 0.521 0.534 0.559 0.578 + 0.597 0.613 0.622 0.655 0.726 0.798 0.829 0.868 + 0.898 0.980 1.001 1.015 1.032 1.053 1.090 1.116 + 1.126 1.138 1.153 1.168 1.207 1.233 1.254 1.283 + 1.304 1.322 1.362 1.388 1.399 1.430 1.469 1.520 + 1.538 1.561 1.609 1.638 1.689 1.757 1.846 1.859 + 2.221 2.290 2.321 2.358 2.412 2.440 2.489 2.546 + 2.575 2.634 2.645 2.701 2.787 2.794 2.823 2.841 + 2.877 2.912 2.940 2.990 3.008 3.075 3.084 3.091 + 3.098 3.115 3.129 3.165 3.207 3.231 3.273 3.296 + 3.317 3.347 3.379 3.406 3.420 3.427 3.469 3.473 + 3.511 3.521 3.534 3.588 3.632 3.670 3.714 3.743 + 3.758 3.771 3.801 3.839 3.855 3.879 3.930 3.938 + 3.970 3.980 4.000 4.018 4.029 4.062 4.078 4.118 + 4.172 4.211 4.221 4.223 4.243 4.301 4.313 4.348 + 4.428 4.460 4.476 4.661 4.718 4.743 4.783 4.804 + 4.820 4.845 4.871 4.949 4.977 5.032 5.147 5.184 + 5.209 5.272 5.283 5.305 5.316 5.364 5.382 5.455 + 5.479 5.562 5.638 5.742 5.780 5.800 5.837 5.892 + 5.932 6.070 6.164 6.740 11.810 12.880 13.481 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.526 -0.982 -0.825 -0.693 -0.563 -0.511 + -0.500 -0.449 -0.421 -0.404 -0.301 + -- Virtual -- + 0.067 0.103 0.107 0.129 0.149 0.159 0.166 0.229 + 0.253 0.290 0.309 0.355 0.363 0.376 0.445 0.463 + 0.473 0.477 0.501 0.503 0.521 0.534 0.559 0.578 + 0.597 0.613 0.622 0.655 0.726 0.798 0.829 0.868 + 0.898 0.980 1.001 1.015 1.032 1.053 1.090 1.116 + 1.126 1.138 1.153 1.168 1.207 1.233 1.254 1.283 + 1.304 1.322 1.362 1.388 1.399 1.430 1.469 1.520 + 1.538 1.561 1.609 1.638 1.689 1.757 1.846 1.859 + 2.221 2.290 2.321 2.358 2.412 2.440 2.489 2.546 + 2.575 2.634 2.645 2.701 2.787 2.794 2.823 2.841 + 2.877 2.912 2.940 2.990 3.008 3.075 3.084 3.091 + 3.098 3.115 3.129 3.165 3.207 3.231 3.273 3.296 + 3.317 3.347 3.379 3.406 3.420 3.427 3.469 3.473 + 3.511 3.521 3.534 3.588 3.632 3.670 3.714 3.743 + 3.758 3.771 3.801 3.839 3.855 3.879 3.930 3.938 + 3.970 3.980 4.000 4.018 4.029 4.062 4.078 4.118 + 4.172 4.211 4.221 4.223 4.243 4.301 4.313 4.348 + 4.428 4.460 4.476 4.661 4.718 4.743 4.783 4.804 + 4.820 4.845 4.871 4.949 4.977 5.032 5.147 5.184 + 5.209 5.272 5.283 5.305 5.316 5.364 5.382 5.455 + 5.479 5.562 5.638 5.742 5.780 5.800 5.837 5.892 + 5.932 6.070 6.164 6.740 11.810 12.880 13.481 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341714 0.000000 + 2 C -0.099908 0.000000 + 3 N -0.415905 0.000000 + 4 H 0.104095 0.000000 + 5 H 0.107387 0.000000 + 6 H 0.108614 0.000000 + 7 H 0.099151 0.000000 + 8 H 0.097168 0.000000 + 9 H 0.171477 0.000000 + 10 H 0.169635 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.4364 Y 0.2932 Z -1.2901 + Tot 1.3931 + Quadrupole Moments (Debye-Ang) + XX -21.1767 XY -0.7275 YY -19.9155 + XZ 2.7688 YZ 0.8835 ZZ -22.3315 + Octopole Moments (Debye-Ang^2) + XXX -6.0787 XXY 3.6338 XYY -2.0306 + YYY 1.9521 XXZ -5.9722 XYZ -1.5467 + YYZ -3.0147 XZZ 0.3202 YZZ 2.2391 + ZZZ -7.3093 + Hexadecapole Moments (Debye-Ang^3) + XXXX -161.2112 XXXY -7.6868 XXYY -36.8138 + XYYY -5.6980 YYYY -53.6737 XXXZ 24.9157 + XXYZ 0.5109 XYYZ 7.4301 YYYZ -3.4737 + XXZZ -41.8226 XYZZ -3.3285 YYZZ -20.8668 + XZZZ 19.3903 YZZZ -2.7760 ZZZZ -57.3361 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001234 -0.0006127 0.0007429 -0.0000250 -0.0000208 -0.0000267 + 2 -0.0001068 0.0008025 -0.0010346 -0.0000022 0.0000728 -0.0000250 + 3 -0.0000516 0.0017819 0.0016574 0.0000495 0.0000071 -0.0000796 + 7 8 9 10 + 1 0.0003936 -0.0000928 -0.0000371 -0.0004447 + 2 -0.0005153 -0.0001111 0.0000985 0.0008213 + 3 -0.0016097 -0.0000221 -0.0000018 -0.0017311 + Max gradient component = 1.782E-03 + RMS gradient = 7.193E-04 + Gradient time: CPU 6.08 s wall 6.64 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1960252808 -0.1451684506 -0.3660610710 + 2 C 0.0298199609 0.3951665075 0.4500978644 + 3 N -1.1756259565 -0.4375064649 0.3541685658 + 4 H 2.0911801378 0.4615991637 -0.2319238569 + 5 H 0.9489456593 -0.1610875772 -1.4281549512 + 6 H 1.4341225520 -1.1649161229 -0.0580130922 + 7 H -0.1980977048 1.4054535532 0.1082228475 + 8 H 0.3310614113 0.4726248462 1.4968373041 + 9 H -1.8876458210 0.0234894045 -0.1947384194 + 10 H -0.9657886666 -1.3012573267 -0.1300774504 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149454372 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 130.000 130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011493 0.042024 0.045198 0.077816 0.082754 0.083809 + 0.104944 0.134745 0.158544 0.160117 0.160690 0.162881 + 0.166142 0.234600 0.331755 0.345821 0.346044 0.347502 + 0.348763 0.349744 0.360329 0.457276 0.469332 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002022 + + Maximum Tolerance Cnvgd? + Gradient 0.000143 0.000300 YES + Displacement 0.001015 0.001200 YES + Energy change -0.000011 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522535 + N ( 3) 2.495781 1.468212 + H ( 4) 1.089707 2.172274 3.438592 + H ( 5) 1.090571 2.163803 2.786914 1.767316 + H ( 6) 1.091544 2.159653 2.740402 1.762816 1.766453 + H ( 7) 2.138446 1.090644 2.100608 2.499471 2.475927 3.049357 + H ( 8) 2.144813 1.091975 2.098604 2.467135 3.055970 2.513134 + H ( 9) 3.093028 2.056850 1.010341 4.003046 3.098651 3.530601 + H ( 10) 2.462858 2.050779 1.012221 3.530311 2.578992 2.404861 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.754545 + H ( 9) 2.203675 2.825918 + H ( 10) 2.823547 2.734105 1.615226 + + Final energy is -135.149454372151 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1960252808 -0.1451684506 -0.3660610710 + 2 C 0.0298199609 0.3951665075 0.4500978644 + 3 N -1.1756259565 -0.4375064649 0.3541685658 + 4 H 2.0911801378 0.4615991637 -0.2319238569 + 5 H 0.9489456593 -0.1610875772 -1.4281549512 + 6 H 1.4341225520 -1.1649161229 -0.0580130922 + 7 H -0.1980977048 1.4054535532 0.1082228475 + 8 H 0.3310614113 0.4726248462 1.4968373041 + 9 H -1.8876458210 0.0234894045 -0.1947384194 + 10 H -0.9657886666 -1.3012573267 -0.1300774504 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090644 +H 1 1.091975 2 107.002777 +N 1 1.468212 2 109.468746 3 -118.254745 0 +H 4 1.010341 1 110.813851 2 -13.013196 0 +H 4 1.012221 1 110.181975 2 -129.999974 0 +C 1 1.522535 2 108.710052 3 117.734603 0 +H 7 1.089707 1 111.445479 2 -61.339439 0 +H 7 1.090571 1 110.713740 2 59.280847 0 +H 7 1.091544 1 110.325078 2 178.898529 0 +$end + +PES scan, value: 130.0000 energy: -135.1494543722 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522535 + N ( 3) 2.495781 1.468212 + H ( 4) 1.089707 2.172274 3.438592 + H ( 5) 1.090571 2.163803 2.786914 1.767316 + H ( 6) 1.091544 2.159653 2.740402 1.762816 1.766453 + H ( 7) 2.138446 1.090644 2.100608 2.499471 2.475927 3.049357 + H ( 8) 2.144813 1.091975 2.098604 2.467135 3.055970 2.513134 + H ( 9) 3.093028 2.056850 1.010341 4.003046 3.098651 3.530601 + H ( 10) 2.462858 2.050779 1.012221 3.530311 2.578992 2.404861 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.754545 + H ( 9) 2.203675 2.825918 + H ( 10) 2.823547 2.734105 1.615226 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0875225384 3.49E-02 + 2 -134.9328846642 1.34E-02 + 3 -135.0977867155 3.97E-03 + 4 -135.1194627730 2.88E-03 + 5 -135.1491509798 2.83E-04 + 6 -135.1494387264 6.02E-05 + 7 -135.1494538788 1.02E-05 + 8 -135.1494543385 2.85E-06 + 9 -135.1494543698 8.63E-07 + 10 -135.1494543731 2.15E-07 + 11 -135.1494543732 3.38E-08 + 12 -135.1494543733 4.95E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.41 s wall 24.59 s + SCF energy in the final basis set = -135.1494543733 + Total energy in the final basis set = -135.1494543733 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.526 -0.982 -0.825 -0.693 -0.563 -0.511 + -0.500 -0.449 -0.421 -0.404 -0.301 + -- Virtual -- + 0.067 0.103 0.107 0.129 0.149 0.159 0.166 0.229 + 0.253 0.290 0.309 0.355 0.363 0.376 0.445 0.463 + 0.473 0.477 0.501 0.503 0.521 0.534 0.559 0.578 + 0.597 0.613 0.622 0.655 0.726 0.798 0.829 0.868 + 0.898 0.980 1.001 1.015 1.032 1.053 1.090 1.116 + 1.126 1.138 1.153 1.168 1.207 1.233 1.254 1.283 + 1.304 1.322 1.362 1.388 1.399 1.430 1.469 1.520 + 1.538 1.561 1.609 1.638 1.689 1.757 1.846 1.859 + 2.221 2.290 2.321 2.358 2.412 2.440 2.489 2.546 + 2.575 2.634 2.645 2.701 2.787 2.794 2.823 2.841 + 2.877 2.912 2.940 2.990 3.008 3.075 3.084 3.091 + 3.098 3.115 3.129 3.165 3.207 3.231 3.273 3.296 + 3.317 3.347 3.379 3.406 3.420 3.427 3.469 3.473 + 3.511 3.521 3.534 3.588 3.632 3.670 3.714 3.743 + 3.758 3.771 3.801 3.839 3.855 3.879 3.930 3.938 + 3.970 3.980 4.000 4.018 4.029 4.062 4.078 4.118 + 4.172 4.211 4.221 4.223 4.243 4.301 4.313 4.348 + 4.428 4.460 4.476 4.661 4.718 4.743 4.783 4.804 + 4.820 4.845 4.871 4.949 4.977 5.032 5.147 5.184 + 5.209 5.272 5.283 5.305 5.316 5.364 5.382 5.455 + 5.479 5.562 5.638 5.742 5.780 5.800 5.837 5.892 + 5.932 6.070 6.164 6.740 11.810 12.880 13.481 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.526 -0.982 -0.825 -0.693 -0.563 -0.511 + -0.500 -0.449 -0.421 -0.404 -0.301 + -- Virtual -- + 0.067 0.103 0.107 0.129 0.149 0.159 0.166 0.229 + 0.253 0.290 0.309 0.355 0.363 0.376 0.445 0.463 + 0.473 0.477 0.501 0.503 0.521 0.534 0.559 0.578 + 0.597 0.613 0.622 0.655 0.726 0.798 0.829 0.868 + 0.898 0.980 1.001 1.015 1.032 1.053 1.090 1.116 + 1.126 1.138 1.153 1.168 1.207 1.233 1.254 1.283 + 1.304 1.322 1.362 1.388 1.399 1.430 1.469 1.520 + 1.538 1.561 1.609 1.638 1.689 1.757 1.846 1.859 + 2.221 2.290 2.321 2.358 2.412 2.440 2.489 2.546 + 2.575 2.634 2.645 2.701 2.787 2.794 2.823 2.841 + 2.877 2.912 2.940 2.990 3.008 3.075 3.084 3.091 + 3.098 3.115 3.129 3.165 3.207 3.231 3.273 3.296 + 3.317 3.347 3.379 3.406 3.420 3.427 3.469 3.473 + 3.511 3.521 3.534 3.588 3.632 3.670 3.714 3.743 + 3.758 3.771 3.801 3.839 3.855 3.879 3.930 3.938 + 3.970 3.980 4.000 4.018 4.029 4.062 4.078 4.118 + 4.172 4.211 4.221 4.223 4.243 4.301 4.313 4.348 + 4.428 4.460 4.476 4.661 4.718 4.743 4.783 4.804 + 4.820 4.845 4.871 4.949 4.977 5.032 5.147 5.184 + 5.209 5.272 5.283 5.305 5.316 5.364 5.382 5.455 + 5.479 5.562 5.638 5.742 5.780 5.800 5.837 5.892 + 5.932 6.070 6.164 6.740 11.810 12.880 13.481 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341714 0.000000 + 2 C -0.099908 0.000000 + 3 N -0.415905 0.000000 + 4 H 0.104095 0.000000 + 5 H 0.107387 0.000000 + 6 H 0.108614 0.000000 + 7 H 0.099151 0.000000 + 8 H 0.097168 0.000000 + 9 H 0.171477 0.000000 + 10 H 0.169635 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.4364 Y 0.2932 Z -1.2901 + Tot 1.3931 + Quadrupole Moments (Debye-Ang) + XX -21.1767 XY -0.7275 YY -19.9155 + XZ 2.7688 YZ 0.8835 ZZ -22.3315 + Octopole Moments (Debye-Ang^2) + XXX -6.0787 XXY 3.6338 XYY -2.0306 + YYY 1.9521 XXZ -5.9722 XYZ -1.5467 + YYZ -3.0147 XZZ 0.3202 YZZ 2.2391 + ZZZ -7.3093 + Hexadecapole Moments (Debye-Ang^3) + XXXX -161.2112 XXXY -7.6868 XXYY -36.8138 + XYYY -5.6980 YYYY -53.6737 XXXZ 24.9157 + XXYZ 0.5109 XYYZ 7.4301 YYYZ -3.4737 + XXZZ -41.8226 XYZZ -3.3285 YYZZ -20.8668 + XZZZ 19.3903 YZZZ -2.7760 ZZZZ -57.3361 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001234 -0.0006127 0.0007429 -0.0000250 -0.0000208 -0.0000267 + 2 -0.0001068 0.0008025 -0.0010346 -0.0000022 0.0000728 -0.0000250 + 3 -0.0000516 0.0017819 0.0016574 0.0000495 0.0000071 -0.0000796 + 7 8 9 10 + 1 0.0003936 -0.0000928 -0.0000371 -0.0004447 + 2 -0.0005153 -0.0001111 0.0000985 0.0008213 + 3 -0.0016097 -0.0000221 -0.0000018 -0.0017311 + Max gradient component = 1.782E-03 + RMS gradient = 7.193E-04 + Gradient time: CPU 6.15 s wall 6.49 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1960252808 -0.1451684506 -0.3660610710 + 2 C 0.0298199609 0.3951665075 0.4500978644 + 3 N -1.1756259565 -0.4375064649 0.3541685658 + 4 H 2.0911801378 0.4615991637 -0.2319238569 + 5 H 0.9489456593 -0.1610875772 -1.4281549512 + 6 H 1.4341225520 -1.1649161229 -0.0580130922 + 7 H -0.1980977048 1.4054535532 0.1082228475 + 8 H 0.3310614113 0.4726248462 1.4968373041 + 9 H -1.8876458210 0.0234894045 -0.1947384194 + 10 H -0.9657886666 -1.3012573267 -0.1300774504 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149454373 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 130.000 140.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056805 0.071549 0.079794 0.082722 + 0.083603 0.103319 0.135615 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219570 0.301237 0.345854 0.346348 + 0.347383 0.347467 0.348465 0.359551 0.456027 0.459155 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01509732 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01492213 + Step Taken. Stepsize is 0.171959 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171951 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.227810 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2156356188 -0.1449190857 -0.3782336220 + 2 C 0.0383021129 0.3934626876 0.4227946693 + 3 N -1.1807730666 -0.4206143667 0.3373224924 + 4 H 2.1112008761 0.4564853519 -0.2240176891 + 5 H 0.9865952214 -0.1509050144 -1.4444721977 + 6 H 1.4440298417 -1.1682606168 -0.0747603965 + 7 H -0.2258321053 1.4159574036 0.1501502633 + 8 H 0.3146402557 0.4667186437 1.4767976691 + 9 H -1.9057252776 0.0316036574 -0.2017708806 + 10 H -0.9940766239 -1.3311311278 -0.0634525677 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8454480165 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522372 + N ( 3) 2.516109 1.468391 + H ( 4) 1.089728 2.172383 3.452752 + H ( 5) 1.090578 2.163858 2.818691 1.767249 + H ( 6) 1.091553 2.159308 2.760141 1.762724 1.766457 + H ( 7) 2.189373 1.090687 2.078447 2.553882 2.543199 3.084997 + H ( 8) 2.151054 1.092086 2.078948 2.473966 3.060523 2.521113 + H ( 9) 3.131325 2.073708 1.010286 4.039395 3.153274 3.560430 + H ( 10) 2.527650 2.067962 1.012184 3.586656 2.687603 2.443567 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.718475 + H ( 9) 2.205068 2.817258 + H ( 10) 2.860476 2.705065 1.645382 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000009 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17749 function pairs ( 22224 Cartesian) + Smallest overlap matrix eigenvalue = 7.30E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0800301181 3.48E-02 + 2 -134.9326534245 1.34E-02 + 3 -135.0972775472 3.98E-03 + 4 -135.1189400431 2.88E-03 + 5 -135.1486822745 2.81E-04 + 6 -135.1489655423 5.95E-05 + 7 -135.1489804531 9.93E-06 + 8 -135.1489808885 2.95E-06 + 9 -135.1489809220 8.58E-07 + 10 -135.1489809254 2.03E-07 + 11 -135.1489809256 3.47E-08 + 12 -135.1489809256 5.60E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 25.14 s + SCF energy in the final basis set = -135.1489809256 + Total energy in the final basis set = -135.1489809256 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.526 -0.979 -0.824 -0.694 -0.564 -0.508 + -0.498 -0.451 -0.423 -0.405 -0.295 + -- Virtual -- + 0.067 0.103 0.107 0.129 0.150 0.160 0.166 0.229 + 0.255 0.292 0.306 0.355 0.360 0.374 0.450 0.466 + 0.475 0.478 0.499 0.504 0.524 0.533 0.561 0.582 + 0.594 0.617 0.619 0.656 0.732 0.801 0.817 0.864 + 0.900 0.983 0.994 1.019 1.030 1.048 1.093 1.116 + 1.122 1.136 1.145 1.174 1.205 1.228 1.263 1.283 + 1.302 1.325 1.361 1.383 1.404 1.435 1.465 1.521 + 1.538 1.562 1.608 1.634 1.691 1.748 1.843 1.860 + 2.220 2.285 2.319 2.353 2.403 2.429 2.508 2.543 + 2.566 2.644 2.649 2.692 2.786 2.793 2.819 2.843 + 2.874 2.909 2.942 2.990 2.999 3.065 3.074 3.090 + 3.098 3.118 3.139 3.155 3.208 3.243 3.268 3.289 + 3.314 3.362 3.380 3.395 3.422 3.432 3.457 3.487 + 3.510 3.520 3.528 3.574 3.643 3.682 3.699 3.738 + 3.756 3.768 3.799 3.834 3.839 3.886 3.931 3.950 + 3.972 3.979 4.004 4.023 4.038 4.055 4.087 4.111 + 4.170 4.210 4.212 4.225 4.244 4.300 4.306 4.352 + 4.404 4.445 4.471 4.665 4.718 4.725 4.775 4.788 + 4.823 4.833 4.895 4.937 5.004 5.037 5.146 5.160 + 5.176 5.257 5.269 5.297 5.307 5.368 5.375 5.445 + 5.482 5.537 5.663 5.762 5.774 5.795 5.838 5.894 + 5.964 6.083 6.154 6.710 11.837 12.844 13.453 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.526 -0.979 -0.824 -0.694 -0.564 -0.508 + -0.498 -0.451 -0.423 -0.405 -0.295 + -- Virtual -- + 0.067 0.103 0.107 0.129 0.150 0.160 0.166 0.229 + 0.255 0.292 0.306 0.355 0.360 0.374 0.450 0.466 + 0.475 0.478 0.499 0.504 0.524 0.533 0.561 0.582 + 0.594 0.617 0.619 0.656 0.732 0.801 0.817 0.864 + 0.900 0.983 0.994 1.019 1.030 1.048 1.093 1.116 + 1.122 1.136 1.145 1.174 1.205 1.228 1.263 1.283 + 1.302 1.325 1.361 1.383 1.404 1.435 1.465 1.521 + 1.538 1.562 1.608 1.634 1.691 1.748 1.843 1.860 + 2.220 2.285 2.319 2.353 2.403 2.429 2.508 2.543 + 2.566 2.644 2.649 2.692 2.786 2.793 2.819 2.843 + 2.874 2.909 2.942 2.990 2.999 3.065 3.074 3.090 + 3.098 3.118 3.139 3.155 3.208 3.243 3.268 3.289 + 3.314 3.362 3.380 3.395 3.422 3.432 3.457 3.487 + 3.510 3.520 3.528 3.574 3.643 3.682 3.699 3.738 + 3.756 3.768 3.799 3.834 3.839 3.886 3.931 3.950 + 3.972 3.979 4.004 4.023 4.038 4.055 4.087 4.111 + 4.170 4.210 4.212 4.225 4.244 4.300 4.306 4.352 + 4.404 4.445 4.471 4.665 4.718 4.725 4.775 4.788 + 4.823 4.833 4.895 4.937 5.004 5.037 5.146 5.160 + 5.176 5.257 5.269 5.297 5.307 5.368 5.375 5.445 + 5.482 5.537 5.663 5.762 5.774 5.795 5.838 5.894 + 5.964 6.083 6.154 6.710 11.837 12.844 13.453 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336913 0.000000 + 2 C -0.101453 0.000000 + 3 N -0.430130 0.000000 + 4 H 0.104003 0.000000 + 5 H 0.107528 0.000000 + 6 H 0.107885 0.000000 + 7 H 0.099687 0.000000 + 8 H 0.098272 0.000000 + 9 H 0.177098 0.000000 + 10 H 0.174023 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.3833 Y 0.1935 Z -1.1897 + Tot 1.2648 + Quadrupole Moments (Debye-Ang) + XX -20.9901 XY -0.6349 YY -19.6270 + XZ 2.6059 YZ 0.7438 ZZ -22.4448 + Octopole Moments (Debye-Ang^2) + XXX -6.6988 XXY 3.3181 XYY -2.5272 + YYY 1.3569 XXZ -5.6746 XYZ -1.3205 + YYZ -2.3676 XZZ 0.1946 YZZ 2.1360 + ZZZ -6.6548 + Hexadecapole Moments (Debye-Ang^3) + XXXX -163.2081 XXXY -7.0549 XXYY -36.7908 + XYYY -5.0270 YYYY -52.4580 XXXZ 25.3172 + XXYZ 0.2111 XYYZ 7.2197 YYYZ -3.6122 + XXZZ -42.3573 XYZZ -3.1779 YYZZ -20.6488 + XZZZ 19.5044 YZZZ -2.9676 ZZZZ -56.7493 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0032094 0.0063362 -0.0008263 0.0001782 -0.0003025 0.0005443 + 2 -0.0030700 0.0002721 0.0003601 -0.0001232 0.0003809 -0.0003679 + 3 0.0019839 -0.0079870 -0.0003342 -0.0001972 0.0001138 -0.0004122 + 7 8 9 10 + 1 -0.0036035 -0.0038170 -0.0027665 0.0010478 + 2 -0.0001166 0.0021269 0.0024845 -0.0019468 + 3 0.0050632 -0.0005961 0.0021103 0.0002555 + Max gradient component = 7.987E-03 + RMS gradient = 2.651E-03 + Gradient time: CPU 6.07 s wall 6.51 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2156356188 -0.1449190857 -0.3782336220 + 2 C 0.0383021129 0.3934626876 0.4227946693 + 3 N -1.1807730666 -0.4206143667 0.3373224924 + 4 H 2.1112008761 0.4564853519 -0.2240176891 + 5 H 0.9865952214 -0.1509050144 -1.4444721977 + 6 H 1.4440298417 -1.1682606168 -0.0747603965 + 7 H -0.2258321053 1.4159574036 0.1501502633 + 8 H 0.3146402557 0.4667186437 1.4767976691 + 9 H -1.9057252776 0.0316036574 -0.2017708806 + 10 H -0.9940766239 -1.3311311278 -0.0634525677 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148980926 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 139.852 140.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.966312 0.045003 0.064512 0.072444 0.081218 0.082926 + 0.083612 0.120814 0.137484 0.159995 0.162315 0.223910 + 0.306190 0.346287 0.346749 0.347467 0.347644 0.348469 + 0.361194 0.456965 0.461938 1.038709 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002237 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00072099 + Step Taken. Stepsize is 0.079113 + + Maximum Tolerance Cnvgd? + Gradient 0.004549 0.000300 NO + Displacement 0.035686 0.001200 NO + Energy change 0.000473 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.094812 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2040957386 -0.1413137989 -0.3773526813 + 2 C 0.0360147148 0.3947954435 0.4314839239 + 3 N -1.1791357105 -0.4213281581 0.3350520259 + 4 H 2.1017941045 0.4569477180 -0.2236412251 + 5 H 0.9723883958 -0.1447743280 -1.4430734768 + 6 H 1.4281173757 -1.1657538690 -0.0755693066 + 7 H -0.2087117439 1.4196382292 0.1476461020 + 8 H 0.3258609583 0.4633907108 1.4837175823 + 9 H -1.8899869176 0.0220599198 -0.2267758086 + 10 H -0.9864400626 -1.3352643344 -0.0511293951 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9985010268 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518566 + N ( 3) 2.503142 1.466952 + H ( 4) 1.089682 2.168063 3.442093 + H ( 5) 1.090624 2.163769 2.804865 1.767666 + H ( 6) 1.091209 2.151829 2.742362 1.763215 1.766396 + H ( 7) 2.169843 1.091218 2.089498 2.530428 2.524435 3.068108 + H ( 8) 2.144888 1.093578 2.089779 2.463545 3.058426 2.510071 + H ( 9) 3.102050 2.069232 1.008738 4.015402 3.114547 3.527546 + H ( 10) 2.516026 2.066745 1.010716 3.574769 2.681750 2.420624 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.727792 + H ( 9) 2.218131 2.833821 + H ( 10) 2.869471 2.704265 1.639993 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000010 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17777 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.27E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0885288986 3.49E-02 + 2 -134.9336528495 1.34E-02 + 3 -135.0977744164 3.98E-03 + 4 -135.1194640289 2.88E-03 + 5 -135.1492154368 2.77E-04 + 6 -135.1494911600 5.98E-05 + 7 -135.1495061928 9.81E-06 + 8 -135.1495066196 2.89E-06 + 9 -135.1495066519 8.50E-07 + 10 -135.1495066552 2.02E-07 + 11 -135.1495066554 3.50E-08 + 12 -135.1495066554 5.58E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.06 s wall 25.40 s + SCF energy in the final basis set = -135.1495066554 + Total energy in the final basis set = -135.1495066554 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.980 -0.825 -0.694 -0.565 -0.509 + -0.499 -0.451 -0.423 -0.404 -0.296 + -- Virtual -- + 0.067 0.103 0.107 0.129 0.150 0.161 0.166 0.229 + 0.255 0.292 0.307 0.356 0.361 0.374 0.448 0.465 + 0.474 0.477 0.502 0.504 0.524 0.534 0.559 0.583 + 0.594 0.615 0.622 0.656 0.733 0.802 0.822 0.865 + 0.897 0.983 0.993 1.017 1.030 1.049 1.093 1.120 + 1.126 1.138 1.151 1.175 1.207 1.227 1.260 1.281 + 1.305 1.324 1.361 1.380 1.404 1.435 1.467 1.521 + 1.538 1.560 1.608 1.634 1.692 1.749 1.849 1.859 + 2.223 2.290 2.321 2.360 2.408 2.432 2.506 2.544 + 2.565 2.643 2.646 2.692 2.787 2.793 2.820 2.844 + 2.874 2.912 2.942 2.991 3.001 3.069 3.076 3.091 + 3.098 3.117 3.135 3.156 3.209 3.241 3.267 3.289 + 3.316 3.360 3.381 3.398 3.423 3.435 3.456 3.487 + 3.512 3.525 3.528 3.578 3.643 3.682 3.706 3.744 + 3.758 3.772 3.805 3.835 3.844 3.885 3.929 3.949 + 3.973 3.978 4.002 4.023 4.034 4.060 4.087 4.114 + 4.172 4.214 4.217 4.226 4.241 4.301 4.309 4.353 + 4.408 4.448 4.475 4.667 4.720 4.727 4.781 4.792 + 4.823 4.839 4.887 4.937 4.992 5.031 5.147 5.160 + 5.187 5.264 5.268 5.304 5.308 5.372 5.382 5.451 + 5.488 5.541 5.669 5.760 5.780 5.798 5.835 5.897 + 5.967 6.086 6.154 6.717 11.850 12.875 13.485 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.980 -0.825 -0.694 -0.565 -0.509 + -0.499 -0.451 -0.423 -0.404 -0.296 + -- Virtual -- + 0.067 0.103 0.107 0.129 0.150 0.161 0.166 0.229 + 0.255 0.292 0.307 0.356 0.361 0.374 0.448 0.465 + 0.474 0.477 0.502 0.504 0.524 0.534 0.559 0.583 + 0.594 0.615 0.622 0.656 0.733 0.802 0.822 0.865 + 0.897 0.983 0.993 1.017 1.030 1.049 1.093 1.120 + 1.126 1.138 1.151 1.175 1.207 1.227 1.260 1.281 + 1.305 1.324 1.361 1.380 1.404 1.435 1.467 1.521 + 1.538 1.560 1.608 1.634 1.692 1.749 1.849 1.859 + 2.223 2.290 2.321 2.360 2.408 2.432 2.506 2.544 + 2.565 2.643 2.646 2.692 2.787 2.793 2.820 2.844 + 2.874 2.912 2.942 2.991 3.001 3.069 3.076 3.091 + 3.098 3.117 3.135 3.156 3.209 3.241 3.267 3.289 + 3.316 3.360 3.381 3.398 3.423 3.435 3.456 3.487 + 3.512 3.525 3.528 3.578 3.643 3.682 3.706 3.744 + 3.758 3.772 3.805 3.835 3.844 3.885 3.929 3.949 + 3.973 3.978 4.002 4.023 4.034 4.060 4.087 4.114 + 4.172 4.214 4.217 4.226 4.241 4.301 4.309 4.353 + 4.408 4.448 4.475 4.667 4.720 4.727 4.781 4.792 + 4.823 4.839 4.887 4.937 4.992 5.031 5.147 5.160 + 5.187 5.264 5.268 5.304 5.308 5.372 5.382 5.451 + 5.488 5.541 5.669 5.760 5.780 5.798 5.835 5.897 + 5.967 6.086 6.154 6.717 11.850 12.875 13.485 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336104 0.000000 + 2 C -0.101000 0.000000 + 3 N -0.428781 0.000000 + 4 H 0.102887 0.000000 + 5 H 0.107430 0.000000 + 6 H 0.106403 0.000000 + 7 H 0.100816 0.000000 + 8 H 0.097509 0.000000 + 9 H 0.176876 0.000000 + 10 H 0.173964 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.4022 Y 0.1810 Z -1.1927 + Tot 1.2716 + Quadrupole Moments (Debye-Ang) + XX -21.1465 XY -0.5683 YY -19.6035 + XZ 2.6821 YZ 0.6870 ZZ -22.3935 + Octopole Moments (Debye-Ang^2) + XXX -6.3465 XXY 3.2609 XYY -2.4782 + YYY 1.2763 XXZ -5.8102 XYZ -1.2730 + YYZ -2.3804 XZZ 0.2265 YZZ 2.0947 + ZZZ -6.7123 + Hexadecapole Moments (Debye-Ang^3) + XXXX -162.4834 XXXY -7.1602 XXYY -36.5942 + XYYY -5.1120 YYYY -52.4109 XXXZ 25.3149 + XXYZ 0.1901 XYYZ 7.0958 YYYZ -3.7277 + XXZZ -41.9973 XYZZ -3.2178 YYZZ -20.6959 + XZZZ 19.2797 YZZZ -3.0146 ZZZZ -56.9321 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004538 0.0044572 -0.0002746 -0.0002196 -0.0000463 -0.0001357 + 2 -0.0016899 0.0000144 -0.0019376 0.0000500 0.0002414 0.0000204 + 3 0.0020078 -0.0056961 -0.0024284 0.0000089 -0.0000376 -0.0000486 + 7 8 9 10 + 1 -0.0012599 -0.0018247 -0.0013363 0.0001862 + 2 0.0005591 0.0019685 0.0015762 -0.0008024 + 3 0.0031382 0.0001435 0.0023260 0.0005864 + Max gradient component = 5.696E-03 + RMS gradient = 1.816E-03 + Gradient time: CPU 6.05 s wall 6.35 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2040957386 -0.1413137989 -0.3773526813 + 2 C 0.0360147148 0.3947954435 0.4314839239 + 3 N -1.1791357105 -0.4213281581 0.3350520259 + 4 H 2.1017941045 0.4569477180 -0.2236412251 + 5 H 0.9723883958 -0.1447743280 -1.4430734768 + 6 H 1.4281173757 -1.1657538690 -0.0755693066 + 7 H -0.2087117439 1.4196382292 0.1476461020 + 8 H 0.3258609583 0.4633907108 1.4837175823 + 9 H -1.8899869176 0.0220599198 -0.2267758086 + 10 H -0.9864400626 -1.3352643344 -0.0511293951 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149506655 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 140.000 140.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.955647 0.030324 0.045032 0.071268 0.079103 0.082756 + 0.083620 0.108569 0.135686 0.159887 0.160000 0.165756 + 0.235810 0.330467 0.346193 0.347076 0.347454 0.348211 + 0.351205 0.366937 0.456810 0.468672 1.055080 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000001 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00073095 + Step Taken. Stepsize is 0.150645 + + Maximum Tolerance Cnvgd? + Gradient 0.002435 0.000300 NO + Displacement 0.076869 0.001200 NO + Energy change -0.000526 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.147550 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1914253990 -0.1366763063 -0.3767158481 + 2 C 0.0293729576 0.3930702426 0.4486641364 + 3 N -1.1840548959 -0.4145096715 0.3395539971 + 4 H 2.0924487297 0.4586895471 -0.2276487653 + 5 H 0.9511600534 -0.1351401967 -1.4403559105 + 6 H 1.4192675942 -1.1631305722 -0.0838939586 + 7 H -0.1921389633 1.4160368477 0.1400489842 + 8 H 0.3363628085 0.4517945757 1.4972853214 + 9 H -1.8614396189 0.0120599609 -0.2731192981 + 10 H -0.9784072111 -1.3337968946 -0.0234609181 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1269847037 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520608 + N ( 3) 2.496626 1.461676 + H ( 4) 1.090195 2.172093 3.437975 + H ( 5) 1.090440 2.167278 2.793791 1.768002 + H ( 6) 1.091451 2.153413 2.741720 1.761857 1.765185 + H ( 7) 2.142945 1.091225 2.091554 2.504208 2.492180 3.049408 + H ( 8) 2.142268 1.094211 2.098212 2.461561 3.058137 2.506151 + H ( 9) 3.058241 2.059445 1.008058 3.979294 3.048742 3.489974 + H ( 10) 2.503210 2.054408 1.009534 3.561581 2.677237 2.404501 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746759 + H ( 9) 2.220005 2.856227 + H ( 10) 2.864706 2.688796 1.628928 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000012 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17807 function pairs ( 22299 Cartesian) + Smallest overlap matrix eigenvalue = 7.22E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0959952923 3.50E-02 + 2 -134.9341417676 1.34E-02 + 3 -135.0981901095 3.97E-03 + 4 -135.1199988754 2.87E-03 + 5 -135.1496571912 2.75E-04 + 6 -135.1499287864 5.97E-05 + 7 -135.1499438173 9.59E-06 + 8 -135.1499442296 2.82E-06 + 9 -135.1499442603 8.49E-07 + 10 -135.1499442636 1.99E-07 + 11 -135.1499442638 3.59E-08 + 12 -135.1499442638 5.64E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.18 s wall 26.43 s + SCF energy in the final basis set = -135.1499442638 + Total energy in the final basis set = -135.1499442638 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.983 -0.825 -0.693 -0.567 -0.509 + -0.499 -0.453 -0.422 -0.402 -0.298 + -- Virtual -- + 0.067 0.103 0.107 0.128 0.150 0.162 0.166 0.228 + 0.255 0.291 0.308 0.356 0.362 0.374 0.444 0.463 + 0.472 0.477 0.503 0.505 0.524 0.534 0.558 0.585 + 0.594 0.612 0.626 0.655 0.735 0.799 0.828 0.864 + 0.892 0.983 0.991 1.012 1.029 1.052 1.093 1.123 + 1.130 1.138 1.159 1.176 1.209 1.225 1.258 1.277 + 1.310 1.323 1.361 1.378 1.403 1.436 1.470 1.520 + 1.536 1.559 1.607 1.635 1.692 1.752 1.853 1.859 + 2.226 2.292 2.320 2.369 2.413 2.435 2.502 2.539 + 2.568 2.640 2.646 2.692 2.789 2.794 2.823 2.846 + 2.874 2.916 2.940 2.989 3.005 3.075 3.079 3.091 + 3.095 3.115 3.138 3.158 3.209 3.236 3.265 3.289 + 3.317 3.359 3.383 3.402 3.425 3.437 3.455 3.484 + 3.513 3.526 3.528 3.588 3.638 3.683 3.717 3.748 + 3.755 3.775 3.810 3.831 3.850 3.884 3.926 3.945 + 3.969 3.980 3.996 4.024 4.027 4.069 4.086 4.119 + 4.170 4.215 4.217 4.226 4.240 4.302 4.310 4.353 + 4.416 4.446 4.481 4.676 4.711 4.736 4.781 4.804 + 4.819 4.846 4.880 4.941 4.982 5.032 5.141 5.168 + 5.200 5.266 5.275 5.307 5.313 5.370 5.387 5.455 + 5.488 5.551 5.669 5.759 5.783 5.800 5.827 5.902 + 5.967 6.082 6.163 6.729 11.872 12.915 13.487 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.983 -0.825 -0.693 -0.567 -0.509 + -0.499 -0.453 -0.422 -0.402 -0.298 + -- Virtual -- + 0.067 0.103 0.107 0.128 0.150 0.162 0.166 0.228 + 0.255 0.291 0.308 0.356 0.362 0.374 0.444 0.463 + 0.472 0.477 0.503 0.505 0.524 0.534 0.558 0.585 + 0.594 0.612 0.626 0.655 0.735 0.799 0.828 0.864 + 0.892 0.983 0.991 1.012 1.029 1.052 1.093 1.123 + 1.130 1.138 1.159 1.176 1.209 1.225 1.258 1.277 + 1.310 1.323 1.361 1.378 1.403 1.436 1.470 1.520 + 1.536 1.559 1.607 1.635 1.692 1.752 1.853 1.859 + 2.226 2.292 2.320 2.369 2.413 2.435 2.502 2.539 + 2.568 2.640 2.646 2.692 2.789 2.794 2.823 2.846 + 2.874 2.916 2.940 2.989 3.005 3.075 3.079 3.091 + 3.095 3.115 3.138 3.158 3.209 3.236 3.265 3.289 + 3.317 3.359 3.383 3.402 3.425 3.437 3.455 3.484 + 3.513 3.526 3.528 3.588 3.638 3.683 3.717 3.748 + 3.755 3.775 3.810 3.831 3.850 3.884 3.926 3.945 + 3.969 3.980 3.996 4.024 4.027 4.069 4.086 4.119 + 4.170 4.215 4.217 4.226 4.240 4.302 4.310 4.353 + 4.416 4.446 4.481 4.676 4.711 4.736 4.781 4.804 + 4.819 4.846 4.880 4.941 4.982 5.032 5.141 5.168 + 5.200 5.266 5.275 5.307 5.313 5.370 5.387 5.455 + 5.488 5.551 5.669 5.759 5.783 5.800 5.827 5.902 + 5.967 6.082 6.163 6.729 11.872 12.915 13.487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336497 0.000000 + 2 C -0.101930 0.000000 + 3 N -0.422656 0.000000 + 4 H 0.102037 0.000000 + 5 H 0.107404 0.000000 + 6 H 0.104461 0.000000 + 7 H 0.101844 0.000000 + 8 H 0.097762 0.000000 + 9 H 0.175414 0.000000 + 10 H 0.172161 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.4539 Y 0.1478 Z -1.2141 + Tot 1.3046 + Quadrupole Moments (Debye-Ang) + XX -21.4395 XY -0.4854 YY -19.6134 + XZ 2.8310 YZ 0.5665 ZZ -22.2985 + Octopole Moments (Debye-Ang^2) + XXX -5.4031 XXY 3.1514 XYY -2.3744 + YYY 1.1188 XXZ -6.1669 XYZ -1.1787 + YYZ -2.4431 XZZ 0.2888 YZZ 1.9973 + ZZZ -6.9196 + Hexadecapole Moments (Debye-Ang^3) + XXXX -162.9739 XXXY -7.1441 XXYY -36.3938 + XYYY -5.0984 YYYY -52.0980 XXXZ 25.7808 + XXYZ 0.1535 XYYZ 6.9775 YYYZ -3.9354 + XXZZ -41.7782 XYZZ -3.1852 YYZZ -20.7480 + XZZZ 19.3514 YZZZ -3.0559 ZZZZ -57.5231 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010998 -0.0014522 0.0014694 0.0000538 0.0002904 -0.0003509 + 2 0.0003156 -0.0014022 -0.0017629 -0.0000375 -0.0000268 0.0002286 + 3 0.0006451 -0.0001304 -0.0029358 0.0000735 -0.0000283 0.0001663 + 7 8 9 10 + 1 0.0008469 0.0003746 -0.0000743 -0.0000578 + 2 0.0002630 0.0009055 0.0003648 0.0011518 + 3 -0.0007529 0.0006922 0.0020129 0.0002576 + Max gradient component = 2.936E-03 + RMS gradient = 9.726E-04 + Gradient time: CPU 6.06 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1914253990 -0.1366763063 -0.3767158481 + 2 C 0.0293729576 0.3930702426 0.4486641364 + 3 N -1.1840548959 -0.4145096715 0.3395539971 + 4 H 2.0924487297 0.4586895471 -0.2276487653 + 5 H 0.9511600534 -0.1351401967 -1.4403559105 + 6 H 1.4192675942 -1.1631305722 -0.0838939586 + 7 H -0.1921389633 1.4160368477 0.1400489842 + 8 H 0.3363628085 0.4517945757 1.4972853214 + 9 H -1.8614396189 0.0120599609 -0.2731192981 + 10 H -0.9784072111 -1.3337968946 -0.0234609181 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149944264 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 140.000 140.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.941177 0.020674 0.045062 0.072236 0.079935 0.082925 + 0.083620 0.116251 0.136026 0.159934 0.160000 0.161832 + 0.165931 0.237117 0.331545 0.346294 0.347193 0.347478 + 0.348484 0.361032 0.367257 0.457568 0.477323 1.080179 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000096 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00013530 + Step Taken. Stepsize is 0.070064 + + Maximum Tolerance Cnvgd? + Gradient 0.001644 0.000300 NO + Displacement 0.038702 0.001200 NO + Energy change -0.000438 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.064174 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1893863365 -0.1359946951 -0.3767639895 + 2 C 0.0282594431 0.3925554296 0.4553782313 + 3 N -1.1888151608 -0.4105938813 0.3452524789 + 4 H 2.0899137713 0.4609289951 -0.2307683520 + 5 H 0.9425107629 -0.1320883803 -1.4388916612 + 6 H 1.4224724312 -1.1631298654 -0.0889410363 + 7 H -0.1898723853 1.4134021863 0.1388658909 + 8 H 0.3383577828 0.4469558559 1.5021194892 + 9 H -1.8466065535 0.0096032297 -0.2942704343 + 10 H -0.9816095752 -1.3332413415 -0.0116228764 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0851261976 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523168 + N ( 3) 2.500511 1.462343 + H ( 4) 1.090221 2.173911 3.441136 + H ( 5) 1.090449 2.167802 2.793436 1.768549 + H ( 6) 1.091869 2.158766 2.752028 1.761579 1.765156 + H ( 7) 2.137489 1.090821 2.089843 2.498251 2.481965 3.047961 + H ( 8) 2.143428 1.093063 2.099045 2.463949 3.057751 2.509812 + H ( 9) 3.040601 2.055176 1.009081 3.962817 3.018180 3.479129 + H ( 10) 2.505983 2.053363 1.010729 3.563892 2.679945 2.411333 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.752571 + H ( 9) 2.214278 2.862230 + H ( 10) 2.862437 2.683809 1.622141 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000013 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17807 function pairs ( 22299 Cartesian) + Smallest overlap matrix eigenvalue = 7.23E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0923755163 3.49E-02 + 2 -134.9336864068 1.34E-02 + 3 -135.0982178087 3.98E-03 + 4 -135.1201012716 2.87E-03 + 5 -135.1497493365 2.79E-04 + 6 -135.1500291320 5.96E-05 + 7 -135.1500441411 9.55E-06 + 8 -135.1500445529 2.83E-06 + 9 -135.1500445839 8.59E-07 + 10 -135.1500445872 2.00E-07 + 11 -135.1500445875 3.66E-08 + 12 -135.1500445875 5.84E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 25.91 s + SCF energy in the final basis set = -135.1500445875 + Total energy in the final basis set = -135.1500445875 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.525 -0.983 -0.825 -0.693 -0.566 -0.509 + -0.498 -0.453 -0.422 -0.402 -0.300 + -- Virtual -- + 0.067 0.103 0.107 0.128 0.150 0.161 0.166 0.227 + 0.255 0.291 0.308 0.356 0.362 0.374 0.442 0.462 + 0.472 0.477 0.503 0.505 0.524 0.534 0.557 0.587 + 0.594 0.611 0.627 0.654 0.735 0.797 0.829 0.862 + 0.891 0.982 0.989 1.010 1.030 1.052 1.093 1.123 + 1.131 1.137 1.161 1.177 1.209 1.224 1.259 1.276 + 1.312 1.323 1.362 1.377 1.401 1.437 1.469 1.519 + 1.533 1.559 1.608 1.637 1.690 1.752 1.852 1.861 + 2.226 2.292 2.318 2.370 2.413 2.435 2.498 2.535 + 2.570 2.639 2.645 2.691 2.788 2.794 2.824 2.845 + 2.875 2.916 2.939 2.989 3.006 3.074 3.081 3.091 + 3.093 3.114 3.142 3.158 3.209 3.233 3.265 3.290 + 3.316 3.359 3.383 3.404 3.424 3.435 3.454 3.482 + 3.512 3.523 3.525 3.592 3.633 3.683 3.718 3.747 + 3.754 3.773 3.811 3.828 3.851 3.881 3.927 3.943 + 3.965 3.982 3.994 4.023 4.025 4.071 4.085 4.121 + 4.166 4.212 4.216 4.225 4.238 4.302 4.309 4.353 + 4.418 4.443 4.482 4.680 4.708 4.737 4.779 4.808 + 4.819 4.845 4.880 4.942 4.980 5.035 5.136 5.171 + 5.202 5.266 5.277 5.306 5.314 5.367 5.384 5.454 + 5.485 5.555 5.661 5.755 5.778 5.799 5.823 5.899 + 5.962 6.074 6.162 6.734 11.871 12.894 13.472 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.525 -0.983 -0.825 -0.693 -0.566 -0.509 + -0.498 -0.453 -0.422 -0.402 -0.300 + -- Virtual -- + 0.067 0.103 0.107 0.128 0.150 0.161 0.166 0.227 + 0.255 0.291 0.308 0.356 0.362 0.374 0.442 0.462 + 0.472 0.477 0.503 0.505 0.524 0.534 0.557 0.587 + 0.594 0.611 0.627 0.654 0.735 0.797 0.829 0.862 + 0.891 0.982 0.989 1.010 1.030 1.052 1.093 1.123 + 1.131 1.137 1.161 1.177 1.209 1.224 1.259 1.276 + 1.312 1.323 1.362 1.377 1.401 1.437 1.469 1.519 + 1.533 1.559 1.608 1.637 1.690 1.752 1.852 1.861 + 2.226 2.292 2.318 2.370 2.413 2.435 2.498 2.535 + 2.570 2.639 2.645 2.691 2.788 2.794 2.824 2.845 + 2.875 2.916 2.939 2.989 3.006 3.074 3.081 3.091 + 3.093 3.114 3.142 3.158 3.209 3.233 3.265 3.290 + 3.316 3.359 3.383 3.404 3.424 3.435 3.454 3.482 + 3.512 3.523 3.525 3.592 3.633 3.683 3.718 3.747 + 3.754 3.773 3.811 3.828 3.851 3.881 3.927 3.943 + 3.965 3.982 3.994 4.023 4.025 4.071 4.085 4.121 + 4.166 4.212 4.216 4.225 4.238 4.302 4.309 4.353 + 4.418 4.443 4.482 4.680 4.708 4.737 4.779 4.808 + 4.819 4.845 4.880 4.942 4.980 5.035 5.136 5.171 + 5.202 5.266 5.277 5.306 5.314 5.367 5.384 5.454 + 5.485 5.555 5.661 5.755 5.778 5.799 5.823 5.899 + 5.962 6.074 6.162 6.734 11.871 12.894 13.472 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336725 0.000000 + 2 C -0.103666 0.000000 + 3 N -0.419345 0.000000 + 4 H 0.101996 0.000000 + 5 H 0.107209 0.000000 + 6 H 0.104363 0.000000 + 7 H 0.102460 0.000000 + 8 H 0.099116 0.000000 + 9 H 0.173831 0.000000 + 10 H 0.170762 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.4914 Y 0.1337 Z -1.2300 + Tot 1.3313 + Quadrupole Moments (Debye-Ang) + XX -21.5923 XY -0.4541 YY -19.6141 + XZ 2.9075 YZ 0.5250 ZZ -22.2588 + Octopole Moments (Debye-Ang^2) + XXX -4.8701 XXY 3.0834 XYY -2.3411 + YYY 1.0614 XXZ -6.3519 XYZ -1.1422 + YYZ -2.4772 XZZ 0.3113 YZZ 1.9628 + ZZZ -7.0424 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.0636 XXXY -7.0991 XXYY -36.3492 + XYYY -5.0781 YYYY -51.9633 XXXZ 26.1488 + XXYZ 0.1438 XYYZ 6.9666 YYYZ -3.9953 + XXZZ -41.8481 XYZZ -3.1612 YYZZ -20.7743 + XZZZ 19.5513 YZZZ -3.0531 ZZZZ -57.8364 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005231 -0.0026325 0.0018037 0.0000901 0.0001641 -0.0000977 + 2 0.0005768 -0.0003952 -0.0012520 -0.0001111 -0.0000587 -0.0000002 + 3 -0.0000360 0.0021922 -0.0013761 0.0001631 -0.0000015 0.0000908 + 7 8 9 10 + 1 0.0010129 0.0006204 -0.0001091 -0.0003290 + 2 -0.0001783 0.0004114 0.0001036 0.0009039 + 3 -0.0019258 0.0002739 0.0013075 -0.0006881 + Max gradient component = 2.632E-03 + RMS gradient = 9.633E-04 + Gradient time: CPU 5.98 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1893863365 -0.1359946951 -0.3767639895 + 2 C 0.0282594431 0.3925554296 0.4553782313 + 3 N -1.1888151608 -0.4105938813 0.3452524789 + 4 H 2.0899137713 0.4609289951 -0.2307683520 + 5 H 0.9425107629 -0.1320883803 -1.4388916612 + 6 H 1.4224724312 -1.1631298654 -0.0889410363 + 7 H -0.1898723853 1.4134021863 0.1388658909 + 8 H 0.3383577828 0.4469558559 1.5021194892 + 9 H -1.8466065535 0.0096032297 -0.2942704343 + 10 H -0.9816095752 -1.3332413415 -0.0116228764 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150044587 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 140.000 140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011937 0.045180 0.071887 0.080463 0.082676 0.083620 + 0.111510 0.135922 0.158896 0.159967 0.160001 0.163874 + 0.166534 0.232877 0.328065 0.345254 0.347296 0.347384 + 0.347795 0.348907 0.370807 0.456798 0.462347 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00011854 + Step Taken. Stepsize is 0.085466 + + Maximum Tolerance Cnvgd? + Gradient 0.001202 0.000300 NO + Displacement 0.043308 0.001200 NO + Energy change -0.000100 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.074886 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1873655137 -0.1364711982 -0.3771370806 + 2 C 0.0286201528 0.3920899026 0.4616910191 + 3 N -1.1948984347 -0.4061109522 0.3540932279 + 4 H 2.0866480819 0.4635642531 -0.2365794007 + 5 H 0.9321494803 -0.1308233275 -1.4373385768 + 6 H 1.4257760448 -1.1635497492 -0.0932759599 + 7 H -0.1905926698 1.4107287423 0.1408017037 + 8 H 0.3380889006 0.4417583090 1.5073118212 + 9 H -1.8260524369 0.0074141511 -0.3183206676 + 10 H -0.9831077796 -1.3302025980 -0.0008883457 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0308753520 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525025 + N ( 3) 2.506509 1.464821 + H ( 4) 1.090187 2.174435 3.445835 + H ( 5) 1.090502 2.167053 2.794520 1.768611 + H ( 6) 1.091928 2.163342 2.764378 1.762041 1.765416 + H ( 7) 2.135616 1.090252 2.086871 2.495068 2.475371 3.048664 + H ( 8) 2.146338 1.091586 2.097343 2.469634 3.058059 2.514351 + H ( 9) 3.017424 2.048464 1.010692 3.940048 2.979763 3.463552 + H ( 10) 2.505496 2.050333 1.012330 3.563222 2.677706 2.416408 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756633 + H ( 9) 2.203364 2.864454 + H ( 10) 2.856722 2.675831 1.612618 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000015 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17782 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0879187411 3.49E-02 + 2 -134.9329991288 1.34E-02 + 3 -135.0982073247 3.98E-03 + 4 -135.1201873804 2.87E-03 + 5 -135.1498075190 2.85E-04 + 6 -135.1501007209 5.95E-05 + 7 -135.1501157117 9.59E-06 + 8 -135.1501161282 2.90E-06 + 9 -135.1501161607 8.74E-07 + 10 -135.1501161642 2.01E-07 + 11 -135.1501161644 3.71E-08 + 12 -135.1501161644 6.05E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.29 s wall 25.61 s + SCF energy in the final basis set = -135.1501161644 + Total energy in the final basis set = -135.1501161644 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.556 -10.525 -0.984 -0.825 -0.694 -0.565 -0.508 + -0.498 -0.454 -0.422 -0.402 -0.302 + -- Virtual -- + 0.066 0.103 0.108 0.127 0.149 0.161 0.167 0.226 + 0.255 0.291 0.308 0.355 0.363 0.373 0.438 0.461 + 0.471 0.478 0.502 0.505 0.524 0.533 0.556 0.588 + 0.594 0.610 0.628 0.654 0.735 0.793 0.829 0.861 + 0.890 0.982 0.989 1.008 1.030 1.051 1.094 1.122 + 1.130 1.136 1.162 1.178 1.210 1.223 1.261 1.275 + 1.316 1.322 1.362 1.377 1.398 1.437 1.468 1.518 + 1.529 1.560 1.608 1.639 1.686 1.753 1.849 1.862 + 2.227 2.291 2.314 2.369 2.413 2.435 2.493 2.531 + 2.573 2.640 2.644 2.689 2.786 2.795 2.824 2.843 + 2.875 2.914 2.937 2.988 3.006 3.069 3.083 3.091 + 3.093 3.114 3.149 3.159 3.208 3.229 3.266 3.291 + 3.315 3.360 3.384 3.406 3.421 3.434 3.454 3.479 + 3.510 3.520 3.522 3.596 3.625 3.683 3.716 3.747 + 3.753 3.772 3.810 3.826 3.852 3.877 3.931 3.943 + 3.958 3.985 3.992 4.017 4.027 4.071 4.084 4.125 + 4.158 4.208 4.215 4.223 4.234 4.300 4.310 4.354 + 4.420 4.442 4.484 4.684 4.703 4.738 4.778 4.809 + 4.823 4.845 4.882 4.945 4.982 5.040 5.129 5.175 + 5.204 5.266 5.279 5.303 5.314 5.364 5.380 5.452 + 5.482 5.561 5.646 5.748 5.772 5.797 5.820 5.895 + 5.953 6.064 6.160 6.741 11.870 12.854 13.461 + + Beta MOs + -- Occupied -- +-14.717 -10.556 -10.525 -0.984 -0.825 -0.694 -0.565 -0.508 + -0.498 -0.454 -0.422 -0.402 -0.302 + -- Virtual -- + 0.066 0.103 0.108 0.127 0.149 0.161 0.167 0.226 + 0.255 0.291 0.308 0.355 0.363 0.373 0.438 0.461 + 0.471 0.478 0.502 0.505 0.524 0.533 0.556 0.588 + 0.594 0.610 0.628 0.654 0.735 0.793 0.829 0.861 + 0.890 0.982 0.989 1.008 1.030 1.051 1.094 1.122 + 1.130 1.136 1.162 1.178 1.210 1.223 1.261 1.275 + 1.316 1.322 1.362 1.377 1.398 1.437 1.468 1.518 + 1.529 1.560 1.608 1.639 1.686 1.753 1.849 1.862 + 2.227 2.291 2.314 2.369 2.413 2.435 2.493 2.531 + 2.573 2.640 2.644 2.689 2.786 2.795 2.824 2.843 + 2.875 2.914 2.937 2.988 3.006 3.069 3.083 3.091 + 3.093 3.114 3.149 3.159 3.208 3.229 3.266 3.291 + 3.315 3.360 3.384 3.406 3.421 3.434 3.454 3.479 + 3.510 3.520 3.522 3.596 3.625 3.683 3.716 3.747 + 3.753 3.772 3.810 3.826 3.852 3.877 3.931 3.943 + 3.958 3.985 3.992 4.017 4.027 4.071 4.084 4.125 + 4.158 4.208 4.215 4.223 4.234 4.300 4.310 4.354 + 4.420 4.442 4.484 4.684 4.703 4.738 4.778 4.809 + 4.823 4.845 4.882 4.945 4.982 5.040 5.129 5.175 + 5.204 5.266 5.279 5.303 5.314 5.364 5.380 5.452 + 5.482 5.561 5.646 5.748 5.772 5.797 5.820 5.895 + 5.953 6.064 6.160 6.741 11.870 12.854 13.461 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336840 0.000000 + 2 C -0.106515 0.000000 + 3 N -0.414300 0.000000 + 4 H 0.102161 0.000000 + 5 H 0.106944 0.000000 + 6 H 0.104673 0.000000 + 7 H 0.103062 0.000000 + 8 H 0.101052 0.000000 + 9 H 0.171340 0.000000 + 10 H 0.168423 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5499 Y 0.1223 Z -1.2557 + Tot 1.3763 + Quadrupole Moments (Debye-Ang) + XX -21.7914 XY -0.4360 YY -19.6247 + XZ 2.9904 YZ 0.4923 ZZ -22.2105 + Octopole Moments (Debye-Ang^2) + XXX -4.1565 XXY 3.0325 XYY -2.2791 + YYY 1.0418 XXZ -6.5713 XYZ -1.1174 + YYZ -2.5215 XZZ 0.3347 YZZ 1.9331 + ZZZ -7.2029 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.4602 XXXY -7.0336 XXYY -36.3103 + XYYY -5.0819 YYYY -51.8595 XXXZ 26.5815 + XXYZ 0.1328 XYYZ 6.9788 YYYZ -4.0341 + XXZZ -41.9416 XYZZ -3.1288 YYZZ -20.8051 + XZZZ 19.8327 YZZZ -3.0409 ZZZZ -58.2169 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002416 -0.0023582 0.0014357 0.0000436 -0.0000140 0.0000653 + 2 0.0002953 0.0007812 -0.0008779 -0.0000694 -0.0000038 -0.0000928 + 3 -0.0005214 0.0034218 0.0013628 0.0002307 0.0000390 -0.0000328 + 7 8 9 10 + 1 0.0006912 0.0002707 0.0000134 -0.0003893 + 2 -0.0007612 -0.0000750 -0.0000081 0.0008117 + 3 -0.0027099 -0.0001869 0.0003462 -0.0019496 + Max gradient component = 3.422E-03 + RMS gradient = 1.100E-03 + Gradient time: CPU 6.06 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1873655137 -0.1364711982 -0.3771370806 + 2 C 0.0286201528 0.3920899026 0.4616910191 + 3 N -1.1948984347 -0.4061109522 0.3540932279 + 4 H 2.0866480819 0.4635642531 -0.2365794007 + 5 H 0.9321494803 -0.1308233275 -1.4373385768 + 6 H 1.4257760448 -1.1635497492 -0.0932759599 + 7 H -0.1905926698 1.4107287423 0.1408017037 + 8 H 0.3380889006 0.4417583090 1.5073118212 + 9 H -1.8260524369 0.0074141511 -0.3183206676 + 10 H -0.9831077796 -1.3302025980 -0.0008883457 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150116164 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 140.000 140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011341 0.045266 0.068212 0.078315 0.082521 0.083622 + 0.102953 0.135865 0.159689 0.159975 0.160269 0.164060 + 0.166082 0.232265 0.328241 0.342430 0.347076 0.347296 + 0.347518 0.348591 0.376158 0.457049 0.461938 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001788 + Step Taken. Stepsize is 0.022691 + + Maximum Tolerance Cnvgd? + Gradient 0.000719 0.000300 NO + Displacement 0.011664 0.001200 NO + Energy change -0.000072 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.017054 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1869588003 -0.1369665050 -0.3770850776 + 2 C 0.0296462024 0.3923803001 0.4623029760 + 3 N -1.1964820032 -0.4056834575 0.3564881818 + 4 H 2.0860475841 0.4640051270 -0.2395847688 + 5 H 0.9299396523 -0.1321299414 -1.4369096688 + 6 H 1.4259994735 -1.1635321744 -0.0925042747 + 7 H -0.1914655850 1.4113285387 0.1436555216 + 8 H 0.3376385804 0.4412582365 1.5083008513 + 9 H -1.8218286301 0.0065229489 -0.3230292914 + 10 H -0.9824572214 -1.3287855401 -0.0012767088 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0072705039 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524517 + N ( 3) 2.508212 1.466797 + H ( 4) 1.090153 2.174066 3.447704 + H ( 5) 1.090555 2.166252 2.795134 1.767922 + H ( 6) 1.091771 2.162979 2.766467 1.762434 1.765585 + H ( 7) 2.137391 1.090267 2.087316 2.496269 2.477499 3.049897 + H ( 8) 2.147177 1.091494 2.097024 2.472358 3.058408 2.514450 + H ( 9) 3.012692 2.047826 1.011294 3.935448 2.971899 3.459849 + H ( 10) 2.503603 2.049798 1.012877 3.561827 2.674002 2.415842 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.755917 + H ( 9) 2.202126 2.864623 + H ( 10) 2.855678 2.674796 1.609695 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000015 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17782 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0859486575 3.49E-02 + 2 -134.9327046244 1.34E-02 + 3 -135.0981628659 3.98E-03 + 4 -135.1201840619 2.87E-03 + 5 -135.1498138059 2.87E-04 + 6 -135.1501119738 5.96E-05 + 7 -135.1501269963 9.65E-06 + 8 -135.1501274172 2.94E-06 + 9 -135.1501274507 8.80E-07 + 10 -135.1501274542 2.01E-07 + 11 -135.1501274544 3.71E-08 + 12 -135.1501274544 6.08E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.58 s + SCF energy in the final basis set = -135.1501274544 + Total energy in the final basis set = -135.1501274544 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.556 -10.526 -0.983 -0.825 -0.694 -0.565 -0.508 + -0.497 -0.454 -0.422 -0.402 -0.303 + -- Virtual -- + 0.066 0.103 0.108 0.127 0.149 0.161 0.167 0.225 + 0.255 0.291 0.307 0.355 0.363 0.373 0.437 0.461 + 0.471 0.478 0.502 0.505 0.524 0.533 0.555 0.588 + 0.594 0.610 0.628 0.653 0.735 0.792 0.829 0.860 + 0.890 0.982 0.989 1.008 1.031 1.050 1.094 1.122 + 1.130 1.136 1.162 1.178 1.209 1.223 1.262 1.275 + 1.317 1.322 1.362 1.377 1.397 1.438 1.467 1.518 + 1.528 1.559 1.608 1.640 1.685 1.753 1.849 1.862 + 2.227 2.290 2.313 2.369 2.413 2.435 2.491 2.531 + 2.574 2.641 2.644 2.689 2.786 2.794 2.824 2.841 + 2.874 2.913 2.937 2.988 3.005 3.068 3.082 3.090 + 3.093 3.114 3.150 3.159 3.208 3.229 3.266 3.291 + 3.315 3.360 3.385 3.406 3.420 3.433 3.454 3.478 + 3.510 3.520 3.522 3.596 3.623 3.682 3.714 3.746 + 3.753 3.772 3.808 3.826 3.852 3.876 3.932 3.943 + 3.956 3.985 3.991 4.016 4.028 4.071 4.083 4.126 + 4.156 4.207 4.215 4.222 4.232 4.299 4.311 4.353 + 4.421 4.442 4.484 4.684 4.701 4.738 4.778 4.808 + 4.824 4.844 4.884 4.946 4.983 5.041 5.127 5.175 + 5.204 5.266 5.279 5.302 5.313 5.363 5.378 5.451 + 5.482 5.563 5.640 5.745 5.772 5.796 5.821 5.892 + 5.949 6.061 6.157 6.743 11.865 12.831 13.462 + + Beta MOs + -- Occupied -- +-14.717 -10.556 -10.526 -0.983 -0.825 -0.694 -0.565 -0.508 + -0.497 -0.454 -0.422 -0.402 -0.303 + -- Virtual -- + 0.066 0.103 0.108 0.127 0.149 0.161 0.167 0.225 + 0.255 0.291 0.307 0.355 0.363 0.373 0.437 0.461 + 0.471 0.478 0.502 0.505 0.524 0.533 0.555 0.588 + 0.594 0.610 0.628 0.653 0.735 0.792 0.829 0.860 + 0.890 0.982 0.989 1.008 1.031 1.050 1.094 1.122 + 1.130 1.136 1.162 1.178 1.209 1.223 1.262 1.275 + 1.317 1.322 1.362 1.377 1.397 1.438 1.467 1.518 + 1.528 1.559 1.608 1.640 1.685 1.753 1.849 1.862 + 2.227 2.290 2.313 2.369 2.413 2.435 2.491 2.531 + 2.574 2.641 2.644 2.689 2.786 2.794 2.824 2.841 + 2.874 2.913 2.937 2.988 3.005 3.068 3.082 3.090 + 3.093 3.114 3.150 3.159 3.208 3.229 3.266 3.291 + 3.315 3.360 3.385 3.406 3.420 3.433 3.454 3.478 + 3.510 3.520 3.522 3.596 3.623 3.682 3.714 3.746 + 3.753 3.772 3.808 3.826 3.852 3.876 3.932 3.943 + 3.956 3.985 3.991 4.016 4.028 4.071 4.083 4.126 + 4.156 4.207 4.215 4.222 4.232 4.299 4.311 4.353 + 4.421 4.442 4.484 4.684 4.701 4.738 4.778 4.808 + 4.824 4.844 4.884 4.946 4.983 5.041 5.127 5.175 + 5.204 5.266 5.279 5.302 5.313 5.363 5.378 5.451 + 5.482 5.563 5.640 5.745 5.772 5.796 5.821 5.892 + 5.949 6.061 6.157 6.743 11.865 12.831 13.462 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336800 0.000000 + 2 C -0.107288 0.000000 + 3 N -0.413089 0.000000 + 4 H 0.102264 0.000000 + 5 H 0.106880 0.000000 + 6 H 0.104959 0.000000 + 7 H 0.103214 0.000000 + 8 H 0.101545 0.000000 + 9 H 0.170643 0.000000 + 10 H 0.167673 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5684 Y 0.1237 Z -1.2648 + Tot 1.3922 + Quadrupole Moments (Debye-Ang) + XX -21.8345 XY -0.4400 YY -19.6313 + XZ 3.0058 YZ 0.4973 ZZ -22.2017 + Octopole Moments (Debye-Ang^2) + XXX -3.9850 XXY 3.0346 XYY -2.2531 + YYY 1.0645 XXZ -6.6260 XYZ -1.1258 + YYZ -2.5337 XZZ 0.3430 YZZ 1.9340 + ZZZ -7.2447 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.7619 XXXY -7.0355 XXYY -36.3225 + XYYY -5.1148 YYYY -51.8868 XXXZ 26.6524 + XXYZ 0.1325 XYYZ 6.9906 YYYZ -4.0269 + XXZZ -41.9621 XYZZ -3.1288 YYZZ -20.8154 + XZZZ 19.8904 YZZZ -3.0365 ZZZZ -58.2926 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002848 -0.0012814 0.0007807 0.0000119 -0.0000197 0.0000294 + 2 0.0000616 0.0010469 -0.0010299 -0.0000238 0.0000599 -0.0000427 + 3 -0.0003097 0.0028889 0.0023163 0.0001579 0.0000352 -0.0000519 + 7 8 9 10 + 1 0.0004931 0.0000732 -0.0000018 -0.0003702 + 2 -0.0007358 -0.0000320 -0.0000661 0.0007620 + 3 -0.0025381 -0.0001418 -0.0000199 -0.0023368 + Max gradient component = 2.889E-03 + RMS gradient = 1.029E-03 + Gradient time: CPU 6.04 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1869588003 -0.1369665050 -0.3770850776 + 2 C 0.0296462024 0.3923803001 0.4623029760 + 3 N -1.1964820032 -0.4056834575 0.3564881818 + 4 H 2.0860475841 0.4640051270 -0.2395847688 + 5 H 0.9299396523 -0.1321299414 -1.4369096688 + 6 H 1.4259994735 -1.1635321744 -0.0925042747 + 7 H -0.1914655850 1.4113285387 0.1436555216 + 8 H 0.3376385804 0.4412582365 1.5083008513 + 9 H -1.8218286301 0.0065229489 -0.3230292914 + 10 H -0.9824572214 -1.3287855401 -0.0012767088 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150127454 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 140.000 140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013184 0.037282 0.057238 0.076711 0.082603 0.083621 + 0.101182 0.135860 0.159624 0.159800 0.160171 0.161986 + 0.165112 0.233811 0.330716 0.344620 0.347274 0.347322 + 0.348295 0.348393 0.357580 0.457244 0.464004 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000469 + Step Taken. Stepsize is 0.010172 + + Maximum Tolerance Cnvgd? + Gradient 0.000272 0.000300 YES + Displacement 0.005353 0.001200 NO + Energy change -0.000011 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009872 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1867786682 -0.1372581635 -0.3769558721 + 2 C 0.0302078474 0.3926136883 0.4616586047 + 3 N -1.1963400807 -0.4061619360 0.3565746528 + 4 H 2.0858498460 0.4641360279 -0.2412871167 + 5 H 0.9298816153 -0.1340891714 -1.4368604663 + 6 H 1.4257579862 -1.1632390863 -0.0906008569 + 7 H -0.1919674395 1.4123076555 0.1458009431 + 8 H 0.3371960551 0.4413933290 1.5081381744 + 9 H -1.8221517883 0.0067495913 -0.3222524225 + 10 H -0.9812158566 -1.3280544021 -0.0038579000 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0083128731 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523711 + N ( 3) 2.507914 1.467483 + H ( 4) 1.090142 2.173686 3.447844 + H ( 5) 1.090598 2.165919 2.794862 1.767352 + H ( 6) 1.091672 2.161765 2.765598 1.762605 1.765632 + H ( 7) 2.139011 1.090369 2.088066 2.497462 2.480868 3.050633 + H ( 8) 2.147139 1.091669 2.096707 2.473620 3.058672 2.513121 + H ( 9) 3.012871 2.048083 1.011406 3.935509 2.972520 3.459979 + H ( 10) 2.501479 2.049483 1.012954 3.560226 2.670457 2.414169 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.754609 + H ( 9) 2.202764 2.863918 + H ( 10) 2.855678 2.674937 1.609425 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000015 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17782 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0859330754 3.49E-02 + 2 -134.9326639702 1.34E-02 + 3 -135.0981440180 3.98E-03 + 4 -135.1201779449 2.87E-03 + 5 -135.1498161707 2.87E-04 + 6 -135.1501148008 5.97E-05 + 7 -135.1501298521 9.68E-06 + 8 -135.1501302750 2.96E-06 + 9 -135.1501303089 8.80E-07 + 10 -135.1501303124 2.01E-07 + 11 -135.1501303126 3.70E-08 + 12 -135.1501303126 6.06E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.19 s wall 25.66 s + SCF energy in the final basis set = -135.1501303126 + Total energy in the final basis set = -135.1501303126 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.556 -10.526 -0.983 -0.825 -0.694 -0.565 -0.508 + -0.497 -0.454 -0.422 -0.403 -0.303 + -- Virtual -- + 0.066 0.103 0.108 0.127 0.149 0.161 0.166 0.225 + 0.255 0.291 0.307 0.355 0.363 0.372 0.437 0.461 + 0.471 0.478 0.502 0.505 0.524 0.533 0.555 0.588 + 0.594 0.610 0.628 0.653 0.734 0.792 0.829 0.860 + 0.890 0.982 0.989 1.008 1.031 1.050 1.094 1.122 + 1.130 1.136 1.162 1.178 1.209 1.223 1.262 1.275 + 1.317 1.322 1.362 1.378 1.397 1.438 1.467 1.518 + 1.528 1.559 1.608 1.640 1.685 1.753 1.849 1.862 + 2.227 2.290 2.313 2.370 2.412 2.435 2.491 2.531 + 2.574 2.641 2.644 2.689 2.786 2.794 2.824 2.841 + 2.874 2.913 2.937 2.988 3.005 3.068 3.082 3.090 + 3.094 3.114 3.150 3.159 3.208 3.229 3.266 3.292 + 3.315 3.360 3.385 3.406 3.419 3.433 3.454 3.477 + 3.509 3.520 3.522 3.596 3.623 3.682 3.714 3.746 + 3.754 3.773 3.807 3.826 3.851 3.876 3.933 3.944 + 3.957 3.985 3.991 4.016 4.028 4.071 4.083 4.126 + 4.156 4.207 4.216 4.223 4.232 4.299 4.311 4.353 + 4.421 4.443 4.484 4.684 4.701 4.738 4.779 4.808 + 4.824 4.844 4.884 4.947 4.983 5.041 5.127 5.175 + 5.203 5.266 5.279 5.302 5.313 5.363 5.377 5.451 + 5.482 5.563 5.639 5.744 5.772 5.796 5.822 5.892 + 5.949 6.060 6.157 6.744 11.864 12.824 13.465 + + Beta MOs + -- Occupied -- +-14.717 -10.556 -10.526 -0.983 -0.825 -0.694 -0.565 -0.508 + -0.497 -0.454 -0.422 -0.403 -0.303 + -- Virtual -- + 0.066 0.103 0.108 0.127 0.149 0.161 0.166 0.225 + 0.255 0.291 0.307 0.355 0.363 0.372 0.437 0.461 + 0.471 0.478 0.502 0.505 0.524 0.533 0.555 0.588 + 0.594 0.610 0.628 0.653 0.734 0.792 0.829 0.860 + 0.890 0.982 0.989 1.008 1.031 1.050 1.094 1.122 + 1.130 1.136 1.162 1.178 1.209 1.223 1.262 1.275 + 1.317 1.322 1.362 1.378 1.397 1.438 1.467 1.518 + 1.528 1.559 1.608 1.640 1.685 1.753 1.849 1.862 + 2.227 2.290 2.313 2.370 2.412 2.435 2.491 2.531 + 2.574 2.641 2.644 2.689 2.786 2.794 2.824 2.841 + 2.874 2.913 2.937 2.988 3.005 3.068 3.082 3.090 + 3.094 3.114 3.150 3.159 3.208 3.229 3.266 3.292 + 3.315 3.360 3.385 3.406 3.419 3.433 3.454 3.477 + 3.509 3.520 3.522 3.596 3.623 3.682 3.714 3.746 + 3.754 3.773 3.807 3.826 3.851 3.876 3.933 3.944 + 3.957 3.985 3.991 4.016 4.028 4.071 4.083 4.126 + 4.156 4.207 4.216 4.223 4.232 4.299 4.311 4.353 + 4.421 4.443 4.484 4.684 4.701 4.738 4.779 4.808 + 4.824 4.844 4.884 4.947 4.983 5.041 5.127 5.175 + 5.203 5.266 5.279 5.302 5.313 5.363 5.377 5.451 + 5.482 5.563 5.639 5.744 5.772 5.796 5.822 5.892 + 5.949 6.060 6.157 6.744 11.864 12.824 13.465 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336779 0.000000 + 2 C -0.107338 0.000000 + 3 N -0.413012 0.000000 + 4 H 0.102282 0.000000 + 5 H 0.106872 0.000000 + 6 H 0.105111 0.000000 + 7 H 0.103190 0.000000 + 8 H 0.101533 0.000000 + 9 H 0.170593 0.000000 + 10 H 0.167546 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5714 Y 0.1275 Z -1.2672 + Tot 1.3959 + Quadrupole Moments (Debye-Ang) + XX -21.8316 XY -0.4486 YY -19.6347 + XZ 3.0020 YZ 0.5069 ZZ -22.2035 + Octopole Moments (Debye-Ang^2) + XXX -3.9845 XXY 3.0498 XYY -2.2431 + YYY 1.0887 XXZ -6.6278 XYZ -1.1373 + YYZ -2.5349 XZZ 0.3442 YZZ 1.9388 + ZZZ -7.2460 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.6935 XXXY -7.0504 XXYY -36.3310 + XYYY -5.1340 YYYY -51.9236 XXXZ 26.6185 + XXYZ 0.1322 XYYZ 6.9962 YYYZ -4.0152 + XXZZ -41.9491 XYZZ -3.1339 YYZZ -20.8162 + XZZZ 19.8749 YZZZ -3.0364 ZZZZ -58.2792 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000828 -0.0006651 0.0005299 -0.0000005 0.0000279 -0.0000215 + 2 -0.0000362 0.0009538 -0.0011674 0.0000041 0.0000816 0.0000011 + 3 -0.0000451 0.0022259 0.0024911 0.0000889 0.0000134 -0.0000377 + 7 8 9 10 + 1 0.0004138 -0.0000394 -0.0000166 -0.0003114 + 2 -0.0006174 0.0000647 -0.0000501 0.0007658 + 3 -0.0022613 -0.0000404 -0.0000728 -0.0023621 + Max gradient component = 2.491E-03 + RMS gradient = 9.332E-04 + Gradient time: CPU 6.06 s wall 6.56 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1867786682 -0.1372581635 -0.3769558721 + 2 C 0.0302078474 0.3926136883 0.4616586047 + 3 N -1.1963400807 -0.4061619360 0.3565746528 + 4 H 2.0858498460 0.4641360279 -0.2412871167 + 5 H 0.9298816153 -0.1340891714 -1.4368604663 + 6 H 1.4257579862 -1.1632390863 -0.0906008569 + 7 H -0.1919674395 1.4123076555 0.1458009431 + 8 H 0.3371960551 0.4413933290 1.5081381744 + 9 H -1.8221517883 0.0067495913 -0.3222524225 + 10 H -0.9812158566 -1.3280544021 -0.0038579000 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150130313 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 140.000 140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013181 0.023762 0.066180 0.077663 0.082679 0.083621 + 0.107470 0.135851 0.157774 0.159788 0.160066 0.162607 + 0.165361 0.233263 0.327460 0.345411 0.347297 0.347355 + 0.348019 0.349017 0.359753 0.456846 0.462640 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.006018 + + Maximum Tolerance Cnvgd? + Gradient 0.000098 0.000300 YES + Displacement 0.003649 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005897 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1866600286 -0.1372891091 -0.3768456140 + 2 C 0.0302618783 0.3925646438 0.4615047419 + 3 N -1.1963017568 -0.4063225687 0.3562692294 + 4 H 2.0855549656 0.4646555153 -0.2424115315 + 5 H 0.9296278560 -0.1355420995 -1.4367411245 + 6 H 1.4262247018 -1.1627874678 -0.0892994107 + 7 H -0.1918111109 1.4126869023 0.1468171966 + 8 H 0.3371660203 0.4409959679 1.5081251827 + 9 H -1.8224199630 0.0071624288 -0.3218882199 + 10 H -0.9809657667 -1.3277266802 -0.0051727095 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0111987234 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523428 + N ( 3) 2.507657 1.467567 + H ( 4) 1.090148 2.173689 3.447841 + H ( 5) 1.090618 2.165893 2.794241 1.767152 + H ( 6) 1.091660 2.161300 2.765577 1.762592 1.765628 + H ( 7) 2.139353 1.090410 2.088460 2.497330 2.482397 3.050715 + H ( 8) 2.146897 1.091765 2.096722 2.474228 3.058700 2.511958 + H ( 9) 3.013046 2.048089 1.011381 3.935465 2.972714 3.460718 + H ( 10) 2.500777 2.049334 1.012914 3.559841 2.668531 2.414301 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.754183 + H ( 9) 2.203195 2.863734 + H ( 10) 2.855824 2.675055 1.609436 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000015 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17782 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0861429103 3.49E-02 + 2 -134.9326693308 1.34E-02 + 3 -135.0981404986 3.98E-03 + 4 -135.1201782405 2.87E-03 + 5 -135.1498172774 2.87E-04 + 6 -135.1501155774 5.97E-05 + 7 -135.1501306398 9.68E-06 + 8 -135.1501310633 2.96E-06 + 9 -135.1501310971 8.80E-07 + 10 -135.1501311007 2.01E-07 + 11 -135.1501311009 3.70E-08 + 12 -135.1501311009 6.05E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 25.73 s + SCF energy in the final basis set = -135.1501311009 + Total energy in the final basis set = -135.1501311009 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.556 -10.526 -0.983 -0.825 -0.694 -0.565 -0.508 + -0.497 -0.454 -0.422 -0.403 -0.303 + -- Virtual -- + 0.066 0.103 0.108 0.127 0.149 0.161 0.166 0.225 + 0.255 0.291 0.307 0.355 0.363 0.372 0.437 0.461 + 0.471 0.478 0.502 0.505 0.524 0.533 0.555 0.588 + 0.594 0.610 0.628 0.654 0.734 0.792 0.828 0.860 + 0.890 0.982 0.989 1.008 1.031 1.050 1.094 1.122 + 1.130 1.136 1.162 1.178 1.209 1.224 1.261 1.275 + 1.317 1.322 1.362 1.378 1.397 1.438 1.467 1.518 + 1.528 1.559 1.608 1.640 1.685 1.753 1.850 1.862 + 2.227 2.290 2.313 2.370 2.412 2.435 2.491 2.532 + 2.574 2.642 2.644 2.689 2.786 2.794 2.823 2.841 + 2.874 2.913 2.937 2.988 3.005 3.068 3.082 3.090 + 3.094 3.114 3.150 3.159 3.208 3.230 3.267 3.292 + 3.315 3.360 3.385 3.406 3.419 3.433 3.455 3.478 + 3.509 3.520 3.522 3.596 3.623 3.681 3.714 3.746 + 3.754 3.773 3.807 3.827 3.851 3.876 3.932 3.944 + 3.957 3.985 3.992 4.017 4.028 4.071 4.083 4.126 + 4.156 4.207 4.216 4.223 4.232 4.299 4.311 4.353 + 4.421 4.443 4.484 4.683 4.701 4.738 4.779 4.808 + 4.824 4.844 4.884 4.947 4.983 5.040 5.127 5.176 + 5.204 5.266 5.279 5.302 5.313 5.364 5.377 5.451 + 5.482 5.563 5.639 5.745 5.772 5.796 5.823 5.892 + 5.949 6.060 6.156 6.744 11.864 12.823 13.467 + + Beta MOs + -- Occupied -- +-14.717 -10.556 -10.526 -0.983 -0.825 -0.694 -0.565 -0.508 + -0.497 -0.454 -0.422 -0.403 -0.303 + -- Virtual -- + 0.066 0.103 0.108 0.127 0.149 0.161 0.166 0.225 + 0.255 0.291 0.307 0.355 0.363 0.372 0.437 0.461 + 0.471 0.478 0.502 0.505 0.524 0.533 0.555 0.588 + 0.594 0.610 0.628 0.654 0.734 0.792 0.828 0.860 + 0.890 0.982 0.989 1.008 1.031 1.050 1.094 1.122 + 1.130 1.136 1.162 1.178 1.209 1.224 1.261 1.275 + 1.317 1.322 1.362 1.378 1.397 1.438 1.467 1.518 + 1.528 1.559 1.608 1.640 1.685 1.753 1.850 1.862 + 2.227 2.290 2.313 2.370 2.412 2.435 2.491 2.532 + 2.574 2.642 2.644 2.689 2.786 2.794 2.823 2.841 + 2.874 2.913 2.937 2.988 3.005 3.068 3.082 3.090 + 3.094 3.114 3.150 3.159 3.208 3.230 3.267 3.292 + 3.315 3.360 3.385 3.406 3.419 3.433 3.455 3.478 + 3.509 3.520 3.522 3.596 3.623 3.681 3.714 3.746 + 3.754 3.773 3.807 3.827 3.851 3.876 3.932 3.944 + 3.957 3.985 3.992 4.017 4.028 4.071 4.083 4.126 + 4.156 4.207 4.216 4.223 4.232 4.299 4.311 4.353 + 4.421 4.443 4.484 4.683 4.701 4.738 4.779 4.808 + 4.824 4.844 4.884 4.947 4.983 5.040 5.127 5.176 + 5.204 5.266 5.279 5.302 5.313 5.364 5.377 5.451 + 5.482 5.563 5.639 5.745 5.772 5.796 5.823 5.892 + 5.949 6.060 6.156 6.744 11.864 12.823 13.467 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336799 0.000000 + 2 C -0.107289 0.000000 + 3 N -0.413033 0.000000 + 4 H 0.102266 0.000000 + 5 H 0.106852 0.000000 + 6 H 0.105176 0.000000 + 7 H 0.103173 0.000000 + 8 H 0.101477 0.000000 + 9 H 0.170625 0.000000 + 10 H 0.167552 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5715 Y 0.1289 Z -1.2675 + Tot 1.3964 + Quadrupole Moments (Debye-Ang) + XX -21.8289 XY -0.4516 YY -19.6359 + XZ 3.0000 YZ 0.5102 ZZ -22.2039 + Octopole Moments (Debye-Ang^2) + XXX -3.9883 XXY 3.0563 XYY -2.2394 + YYY 1.0990 XXZ -6.6265 XYZ -1.1419 + YYZ -2.5349 XZZ 0.3441 YZZ 1.9386 + ZZZ -7.2428 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.6613 XXXY -7.0587 XXYY -36.3309 + XYYY -5.1369 YYYY -51.9297 XXXZ 26.5938 + XXYZ 0.1298 XYYZ 6.9966 YYYZ -4.0124 + XXZZ -41.9411 XYZZ -3.1359 YYZZ -20.8142 + XZZZ 19.8593 YZZZ -3.0382 ZZZZ -58.2695 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000235 -0.0005747 0.0004794 0.0000115 0.0000520 -0.0000339 + 2 -0.0000128 0.0008736 -0.0012362 0.0000062 0.0000757 0.0000129 + 3 0.0000552 0.0020074 0.0024690 0.0000575 0.0000024 -0.0000216 + 7 8 9 10 + 1 0.0004285 -0.0000395 0.0000017 -0.0003015 + 2 -0.0005655 0.0000950 -0.0000496 0.0008008 + 3 -0.0021739 -0.0000008 -0.0000548 -0.0023403 + Max gradient component = 2.469E-03 + RMS gradient = 9.028E-04 + Gradient time: CPU 6.08 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1866600286 -0.1372891091 -0.3768456140 + 2 C 0.0302618783 0.3925646438 0.4615047419 + 3 N -1.1963017568 -0.4063225687 0.3562692294 + 4 H 2.0855549656 0.4646555153 -0.2424115315 + 5 H 0.9296278560 -0.1355420995 -1.4367411245 + 6 H 1.4262247018 -1.1627874678 -0.0892994107 + 7 H -0.1918111109 1.4126869023 0.1468171966 + 8 H 0.3371660203 0.4409959679 1.5081251827 + 9 H -1.8224199630 0.0071624288 -0.3218882199 + 10 H -0.9809657667 -1.3277266802 -0.0051727095 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150131101 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 140.000 140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.007945 0.013727 0.070702 0.078756 0.082834 0.083637 + 0.101898 0.135926 0.159761 0.160044 0.161264 0.165211 + 0.170392 0.232995 0.334305 0.343102 0.347285 0.347327 + 0.347696 0.348779 0.383338 0.457923 0.468719 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000183 + Step Taken. Stepsize is 0.014416 + + Maximum Tolerance Cnvgd? + Gradient 0.000080 0.000300 YES + Displacement 0.009037 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523428 + N ( 3) 2.507657 1.467567 + H ( 4) 1.090148 2.173689 3.447841 + H ( 5) 1.090618 2.165893 2.794241 1.767152 + H ( 6) 1.091660 2.161300 2.765577 1.762592 1.765628 + H ( 7) 2.139353 1.090410 2.088460 2.497330 2.482397 3.050715 + H ( 8) 2.146897 1.091765 2.096722 2.474228 3.058700 2.511958 + H ( 9) 3.013046 2.048089 1.011381 3.935465 2.972714 3.460718 + H ( 10) 2.500777 2.049334 1.012914 3.559841 2.668531 2.414301 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.754183 + H ( 9) 2.203195 2.863734 + H ( 10) 2.855824 2.675055 1.609436 + + Final energy is -135.150131100899 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1866600286 -0.1372891091 -0.3768456140 + 2 C 0.0302618783 0.3925646438 0.4615047419 + 3 N -1.1963017568 -0.4063225687 0.3562692294 + 4 H 2.0855549656 0.4646555153 -0.2424115315 + 5 H 0.9296278560 -0.1355420995 -1.4367411245 + 6 H 1.4262247018 -1.1627874678 -0.0892994107 + 7 H -0.1918111109 1.4126869023 0.1468171966 + 8 H 0.3371660203 0.4409959679 1.5081251827 + 9 H -1.8224199630 0.0071624288 -0.3218882199 + 10 H -0.9809657667 -1.3277266802 -0.0051727095 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090410 +H 1 1.091765 2 107.002395 +N 1 1.467567 2 108.563927 3 -117.666622 0 +H 4 1.011381 1 110.055965 2 -24.353093 0 +H 4 1.012914 1 110.065291 2 -139.999989 0 +C 1 1.523428 2 108.733216 3 117.881068 0 +H 7 1.090148 1 111.468998 2 -60.752163 0 +H 7 1.090618 1 110.814915 2 59.889336 0 +H 7 1.091660 1 110.386542 2 179.505062 0 +$end + +PES scan, value: 140.0000 energy: -135.1501311009 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523428 + N ( 3) 2.507657 1.467567 + H ( 4) 1.090148 2.173689 3.447841 + H ( 5) 1.090618 2.165893 2.794241 1.767152 + H ( 6) 1.091660 2.161300 2.765577 1.762592 1.765628 + H ( 7) 2.139353 1.090410 2.088460 2.497330 2.482397 3.050715 + H ( 8) 2.146897 1.091765 2.096722 2.474228 3.058700 2.511958 + H ( 9) 3.013046 2.048089 1.011381 3.935465 2.972714 3.460718 + H ( 10) 2.500777 2.049334 1.012914 3.559841 2.668531 2.414301 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.754183 + H ( 9) 2.203195 2.863734 + H ( 10) 2.855824 2.675055 1.609436 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000015 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0861429118 3.49E-02 + 2 -134.9326693323 1.34E-02 + 3 -135.0981405001 3.98E-03 + 4 -135.1201782420 2.87E-03 + 5 -135.1498172789 2.87E-04 + 6 -135.1501155789 5.97E-05 + 7 -135.1501306413 9.68E-06 + 8 -135.1501310647 2.96E-06 + 9 -135.1501310986 8.80E-07 + 10 -135.1501311021 2.01E-07 + 11 -135.1501311024 3.70E-08 + 12 -135.1501311024 6.05E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.95 s wall 24.42 s + SCF energy in the final basis set = -135.1501311024 + Total energy in the final basis set = -135.1501311024 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.556 -10.526 -0.983 -0.825 -0.694 -0.565 -0.508 + -0.497 -0.454 -0.422 -0.403 -0.303 + -- Virtual -- + 0.066 0.103 0.108 0.127 0.149 0.161 0.166 0.225 + 0.255 0.291 0.307 0.355 0.363 0.372 0.437 0.461 + 0.471 0.478 0.502 0.505 0.524 0.533 0.555 0.588 + 0.594 0.610 0.628 0.654 0.734 0.792 0.828 0.860 + 0.890 0.982 0.989 1.008 1.031 1.050 1.094 1.122 + 1.130 1.136 1.162 1.178 1.209 1.224 1.261 1.275 + 1.317 1.322 1.362 1.378 1.397 1.438 1.467 1.518 + 1.528 1.559 1.608 1.640 1.685 1.753 1.850 1.862 + 2.227 2.290 2.313 2.370 2.412 2.435 2.491 2.532 + 2.574 2.642 2.644 2.689 2.786 2.794 2.823 2.841 + 2.874 2.913 2.937 2.988 3.005 3.068 3.082 3.090 + 3.094 3.114 3.150 3.159 3.208 3.230 3.267 3.292 + 3.315 3.360 3.385 3.406 3.419 3.433 3.455 3.478 + 3.509 3.520 3.522 3.596 3.623 3.681 3.714 3.746 + 3.754 3.773 3.807 3.827 3.851 3.876 3.932 3.944 + 3.957 3.985 3.992 4.017 4.028 4.071 4.083 4.126 + 4.156 4.207 4.216 4.223 4.232 4.299 4.311 4.353 + 4.421 4.443 4.484 4.683 4.701 4.738 4.779 4.808 + 4.824 4.844 4.884 4.947 4.983 5.040 5.127 5.176 + 5.204 5.266 5.279 5.302 5.313 5.364 5.377 5.451 + 5.482 5.563 5.639 5.745 5.772 5.796 5.823 5.892 + 5.949 6.060 6.156 6.744 11.864 12.823 13.467 + + Beta MOs + -- Occupied -- +-14.717 -10.556 -10.526 -0.983 -0.825 -0.694 -0.565 -0.508 + -0.497 -0.454 -0.422 -0.403 -0.303 + -- Virtual -- + 0.066 0.103 0.108 0.127 0.149 0.161 0.166 0.225 + 0.255 0.291 0.307 0.355 0.363 0.372 0.437 0.461 + 0.471 0.478 0.502 0.505 0.524 0.533 0.555 0.588 + 0.594 0.610 0.628 0.654 0.734 0.792 0.828 0.860 + 0.890 0.982 0.989 1.008 1.031 1.050 1.094 1.122 + 1.130 1.136 1.162 1.178 1.209 1.224 1.261 1.275 + 1.317 1.322 1.362 1.378 1.397 1.438 1.467 1.518 + 1.528 1.559 1.608 1.640 1.685 1.753 1.850 1.862 + 2.227 2.290 2.313 2.370 2.412 2.435 2.491 2.532 + 2.574 2.642 2.644 2.689 2.786 2.794 2.823 2.841 + 2.874 2.913 2.937 2.988 3.005 3.068 3.082 3.090 + 3.094 3.114 3.150 3.159 3.208 3.230 3.267 3.292 + 3.315 3.360 3.385 3.406 3.419 3.433 3.455 3.478 + 3.509 3.520 3.522 3.596 3.623 3.681 3.714 3.746 + 3.754 3.773 3.807 3.827 3.851 3.876 3.932 3.944 + 3.957 3.985 3.992 4.017 4.028 4.071 4.083 4.126 + 4.156 4.207 4.216 4.223 4.232 4.299 4.311 4.353 + 4.421 4.443 4.484 4.683 4.701 4.738 4.779 4.808 + 4.824 4.844 4.884 4.947 4.983 5.040 5.127 5.176 + 5.204 5.266 5.279 5.302 5.313 5.364 5.377 5.451 + 5.482 5.563 5.639 5.745 5.772 5.796 5.823 5.892 + 5.949 6.060 6.156 6.744 11.864 12.823 13.467 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336799 0.000000 + 2 C -0.107289 0.000000 + 3 N -0.413033 0.000000 + 4 H 0.102266 0.000000 + 5 H 0.106852 0.000000 + 6 H 0.105176 0.000000 + 7 H 0.103173 0.000000 + 8 H 0.101477 0.000000 + 9 H 0.170625 0.000000 + 10 H 0.167552 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5715 Y 0.1289 Z -1.2675 + Tot 1.3964 + Quadrupole Moments (Debye-Ang) + XX -21.8289 XY -0.4516 YY -19.6359 + XZ 3.0000 YZ 0.5102 ZZ -22.2039 + Octopole Moments (Debye-Ang^2) + XXX -3.9883 XXY 3.0563 XYY -2.2394 + YYY 1.0990 XXZ -6.6265 XYZ -1.1419 + YYZ -2.5349 XZZ 0.3441 YZZ 1.9386 + ZZZ -7.2428 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.6613 XXXY -7.0587 XXYY -36.3309 + XYYY -5.1369 YYYY -51.9297 XXXZ 26.5938 + XXYZ 0.1298 XYYZ 6.9966 YYYZ -4.0124 + XXZZ -41.9411 XYZZ -3.1359 YYZZ -20.8142 + XZZZ 19.8593 YZZZ -3.0382 ZZZZ -58.2695 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000235 -0.0005747 0.0004794 0.0000115 0.0000520 -0.0000339 + 2 -0.0000128 0.0008736 -0.0012362 0.0000062 0.0000757 0.0000129 + 3 0.0000552 0.0020074 0.0024690 0.0000575 0.0000024 -0.0000216 + 7 8 9 10 + 1 0.0004285 -0.0000395 0.0000017 -0.0003015 + 2 -0.0005655 0.0000950 -0.0000496 0.0008008 + 3 -0.0021739 -0.0000008 -0.0000548 -0.0023403 + Max gradient component = 2.469E-03 + RMS gradient = 9.028E-04 + Gradient time: CPU 6.11 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1866600286 -0.1372891091 -0.3768456140 + 2 C 0.0302618783 0.3925646438 0.4615047419 + 3 N -1.1963017568 -0.4063225687 0.3562692294 + 4 H 2.0855549656 0.4646555153 -0.2424115315 + 5 H 0.9296278560 -0.1355420995 -1.4367411245 + 6 H 1.4262247018 -1.1627874678 -0.0892994107 + 7 H -0.1918111109 1.4126869023 0.1468171966 + 8 H 0.3371660203 0.4409959679 1.5081251827 + 9 H -1.8224199630 0.0071624288 -0.3218882199 + 10 H -0.9809657667 -1.3277266802 -0.0051727095 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150131102 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 140.000 150.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.057208 0.071198 0.079744 0.082646 + 0.083513 0.104194 0.136307 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219772 0.300388 0.346095 0.346215 + 0.347413 0.347653 0.347956 0.360330 0.454880 0.457421 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01492022 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01509937 + Step Taken. Stepsize is 0.171969 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171952 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.231626 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2073525638 -0.1370758733 -0.3894599964 + 2 C 0.0389257060 0.3901283593 0.4338777308 + 3 N -1.1992192205 -0.3917645659 0.3387066529 + 4 H 2.1059118816 0.4606009201 -0.2352373490 + 5 H 0.9679365585 -0.1259569306 -1.4534181830 + 6 H 1.4387134981 -1.1656920515 -0.1062934280 + 7 H -0.2200140835 1.4207438141 0.1894186140 + 8 H 0.3203611808 0.4346825080 1.4877997990 + 9 H -1.8420700832 0.0118322452 -0.3296474264 + 10 H -1.0139011484 -1.3491008925 0.0646113266 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8044282325 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523499 + N ( 3) 2.527188 1.467453 + H ( 4) 1.090143 2.173733 3.461189 + H ( 5) 1.090619 2.165939 2.824700 1.767202 + H ( 6) 1.091679 2.161427 2.784902 1.762558 1.765623 + H ( 7) 2.190725 1.090403 2.065506 2.551889 2.549985 3.086823 + H ( 8) 2.153547 1.091761 2.076669 2.481475 3.063402 2.520525 + H ( 9) 3.053642 2.065000 1.011358 3.974527 3.029519 3.492849 + H ( 10) 2.570827 2.066330 1.012899 3.619138 2.779960 2.465394 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.717590 + H ( 9) 2.210323 2.856226 + H ( 10) 2.884072 2.643408 1.641171 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000013 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17769 function pairs ( 22248 Cartesian) + Smallest overlap matrix eigenvalue = 7.88E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0788326530 3.48E-02 + 2 -134.9325879742 1.34E-02 + 3 -135.0977799680 3.99E-03 + 4 -135.1198168601 2.88E-03 + 5 -135.1495342202 2.85E-04 + 6 -135.1498282871 5.91E-05 + 7 -135.1498431146 9.48E-06 + 8 -135.1498435162 3.06E-06 + 9 -135.1498435525 8.60E-07 + 10 -135.1498435559 1.88E-07 + 11 -135.1498435561 3.79E-08 + 12 -135.1498435562 6.56E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.14 s wall 25.65 s + SCF energy in the final basis set = -135.1498435562 + Total energy in the final basis set = -135.1498435562 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.526 -0.980 -0.824 -0.695 -0.566 -0.507 + -0.494 -0.456 -0.423 -0.402 -0.298 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.150 0.162 0.167 0.225 + 0.257 0.293 0.305 0.355 0.360 0.370 0.440 0.462 + 0.475 0.478 0.502 0.504 0.525 0.533 0.557 0.590 + 0.591 0.618 0.626 0.656 0.739 0.800 0.814 0.857 + 0.891 0.981 0.982 1.012 1.030 1.046 1.093 1.116 + 1.131 1.134 1.162 1.181 1.208 1.218 1.271 1.272 + 1.315 1.325 1.361 1.377 1.399 1.442 1.462 1.516 + 1.538 1.563 1.607 1.636 1.687 1.742 1.846 1.862 + 2.230 2.284 2.309 2.361 2.403 2.426 2.504 2.532 + 2.567 2.644 2.656 2.682 2.785 2.795 2.820 2.842 + 2.873 2.909 2.938 2.990 2.997 3.068 3.070 3.087 + 3.096 3.115 3.151 3.157 3.207 3.245 3.262 3.283 + 3.314 3.365 3.381 3.395 3.426 3.438 3.442 3.494 + 3.508 3.515 3.526 3.583 3.640 3.682 3.693 3.742 + 3.750 3.774 3.808 3.819 3.841 3.886 3.934 3.947 + 3.961 3.984 3.993 4.022 4.040 4.066 4.085 4.121 + 4.158 4.190 4.204 4.226 4.253 4.301 4.304 4.352 + 4.399 4.433 4.471 4.687 4.710 4.724 4.774 4.788 + 4.824 4.832 4.908 4.929 5.007 5.039 5.127 5.155 + 5.178 5.243 5.264 5.300 5.305 5.365 5.375 5.441 + 5.483 5.535 5.670 5.760 5.765 5.792 5.824 5.895 + 5.983 6.066 6.156 6.712 11.897 12.797 13.435 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.526 -0.980 -0.824 -0.695 -0.566 -0.507 + -0.494 -0.456 -0.423 -0.402 -0.298 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.150 0.162 0.167 0.225 + 0.257 0.293 0.305 0.355 0.360 0.370 0.440 0.462 + 0.475 0.478 0.502 0.504 0.525 0.533 0.557 0.590 + 0.591 0.618 0.626 0.656 0.739 0.800 0.814 0.857 + 0.891 0.981 0.982 1.012 1.030 1.046 1.093 1.116 + 1.131 1.134 1.162 1.181 1.208 1.218 1.271 1.272 + 1.315 1.325 1.361 1.377 1.399 1.442 1.462 1.516 + 1.538 1.563 1.607 1.636 1.687 1.742 1.846 1.862 + 2.230 2.284 2.309 2.361 2.403 2.426 2.504 2.532 + 2.567 2.644 2.656 2.682 2.785 2.795 2.820 2.842 + 2.873 2.909 2.938 2.990 2.997 3.068 3.070 3.087 + 3.096 3.115 3.151 3.157 3.207 3.245 3.262 3.283 + 3.314 3.365 3.381 3.395 3.426 3.438 3.442 3.494 + 3.508 3.515 3.526 3.583 3.640 3.682 3.693 3.742 + 3.750 3.774 3.808 3.819 3.841 3.886 3.934 3.947 + 3.961 3.984 3.993 4.022 4.040 4.066 4.085 4.121 + 4.158 4.190 4.204 4.226 4.253 4.301 4.304 4.352 + 4.399 4.433 4.471 4.687 4.710 4.724 4.774 4.788 + 4.824 4.832 4.908 4.929 5.007 5.039 5.127 5.155 + 5.178 5.243 5.264 5.300 5.305 5.365 5.375 5.441 + 5.483 5.535 5.670 5.760 5.765 5.792 5.824 5.895 + 5.983 6.066 6.156 6.712 11.897 12.797 13.435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331005 0.000000 + 2 C -0.109995 0.000000 + 3 N -0.428091 0.000000 + 4 H 0.102169 0.000000 + 5 H 0.105907 0.000000 + 6 H 0.105156 0.000000 + 7 H 0.103936 0.000000 + 8 H 0.103296 0.000000 + 9 H 0.176327 0.000000 + 10 H 0.172299 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5008 Y 0.0395 Z -1.1590 + Tot 1.2632 + Quadrupole Moments (Debye-Ang) + XX -21.6102 XY -0.3468 YY -19.4094 + XZ 2.8283 YZ 0.3590 ZZ -22.2663 + Octopole Moments (Debye-Ang^2) + XXX -4.7465 XXY 2.6992 XYY -2.7139 + YYY 0.6309 XXZ -6.3018 XYZ -0.8762 + YYZ -1.8512 XZZ 0.1402 YZZ 1.8309 + ZZZ -6.5456 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.6093 XXXY -6.3375 XXYY -36.3187 + XYYY -4.5643 YYYY -50.8957 XXXZ 26.9940 + XXYZ -0.2151 XYYZ 6.7498 YYYZ -4.1549 + XXZZ -42.3865 XYZZ -2.9570 YYZZ -20.5513 + XZZZ 19.9685 YZZZ -3.1659 ZZZZ -57.6879 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0029857 0.0061676 -0.0005117 0.0001758 -0.0002320 0.0005932 + 2 -0.0030486 0.0005139 -0.0006802 -0.0001172 0.0003066 -0.0003570 + 3 0.0017970 -0.0074372 0.0006281 -0.0001455 0.0000971 -0.0003811 + 7 8 9 10 + 1 -0.0036754 -0.0036008 -0.0026025 0.0007000 + 2 -0.0002890 0.0024594 0.0027385 -0.0015265 + 3 0.0045494 -0.0005089 0.0013831 0.0000180 + Max gradient component = 7.437E-03 + RMS gradient = 2.514E-03 + Gradient time: CPU 6.04 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2073525638 -0.1370758733 -0.3894599964 + 2 C 0.0389257060 0.3901283593 0.4338777308 + 3 N -1.1992192205 -0.3917645659 0.3387066529 + 4 H 2.1059118816 0.4606009201 -0.2352373490 + 5 H 0.9679365585 -0.1259569306 -1.4534181830 + 6 H 1.4387134981 -1.1656920515 -0.1062934280 + 7 H -0.2200140835 1.4207438141 0.1894186140 + 8 H 0.3203611808 0.4346825080 1.4877997990 + 9 H -1.8420700832 0.0118322452 -0.3296474264 + 10 H -1.0139011484 -1.3491008925 0.0646113266 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149843556 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 149.852 150.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.966672 0.044992 0.064849 0.071595 0.081131 0.082802 + 0.083517 0.122170 0.139076 0.159999 0.162030 0.224207 + 0.305757 0.346205 0.346988 0.347414 0.347886 0.347966 + 0.361791 0.455545 0.459834 1.038222 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002136 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00070568 + Step Taken. Stepsize is 0.077857 + + Maximum Tolerance Cnvgd? + Gradient 0.004451 0.000300 NO + Displacement 0.033463 0.001200 NO + Energy change 0.000288 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.093142 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1962537621 -0.1333507403 -0.3883899556 + 2 C 0.0364914282 0.3914520321 0.4418935269 + 3 N -1.1977687374 -0.3920432937 0.3355221526 + 4 H 2.0968319426 0.4612148070 -0.2343117673 + 5 H 0.9542859683 -0.1191740075 -1.4517631987 + 6 H 1.4229133926 -1.1631500851 -0.1071531061 + 7 H -0.2018641359 1.4246790873 0.1858109800 + 8 H 0.3298804957 0.4301979785 1.4941936150 + 9 H -1.8249511795 0.0000233973 -0.3521093285 + 10 H -1.0080760836 -1.3514516427 0.0766648223 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9564495662 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519815 + N ( 3) 2.514421 1.465803 + H ( 4) 1.090087 2.169591 3.450674 + H ( 5) 1.090648 2.165415 2.810727 1.767612 + H ( 6) 1.091309 2.154160 2.767407 1.763206 1.765637 + H ( 7) 2.170691 1.090848 2.077190 2.527602 2.530181 3.069624 + H ( 8) 2.147629 1.093121 2.086220 2.472005 3.061103 2.509540 + H ( 9) 3.024365 2.061219 1.009907 3.950564 2.991255 3.458555 + H ( 10) 2.561077 2.064516 1.011659 3.608728 2.775872 2.445190 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.727313 + H ( 9) 2.225627 2.870050 + H ( 10) 2.892887 2.640794 1.636343 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000014 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17769 function pairs ( 22248 Cartesian) + Smallest overlap matrix eigenvalue = 7.84E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0872206872 3.49E-02 + 2 -134.9335994443 1.34E-02 + 3 -135.0982926207 3.99E-03 + 4 -135.1203411871 2.88E-03 + 5 -135.1500674097 2.81E-04 + 6 -135.1503531306 5.94E-05 + 7 -135.1503680821 9.35E-06 + 8 -135.1503684755 2.99E-06 + 9 -135.1503685102 8.57E-07 + 10 -135.1503685136 1.85E-07 + 11 -135.1503685138 3.83E-08 + 12 -135.1503685138 6.62E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 25.35 s + SCF energy in the final basis set = -135.1503685138 + Total energy in the final basis set = -135.1503685138 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.981 -0.824 -0.694 -0.567 -0.508 + -0.494 -0.457 -0.423 -0.401 -0.298 + -- Virtual -- + 0.067 0.104 0.108 0.126 0.150 0.162 0.168 0.225 + 0.257 0.292 0.306 0.356 0.361 0.370 0.439 0.461 + 0.474 0.478 0.503 0.506 0.525 0.533 0.556 0.590 + 0.591 0.616 0.630 0.656 0.740 0.800 0.818 0.858 + 0.888 0.980 0.981 1.011 1.030 1.047 1.095 1.117 + 1.132 1.139 1.167 1.182 1.210 1.217 1.270 1.270 + 1.318 1.324 1.359 1.376 1.399 1.442 1.464 1.518 + 1.535 1.561 1.606 1.635 1.688 1.745 1.853 1.861 + 2.231 2.289 2.311 2.363 2.411 2.429 2.504 2.534 + 2.568 2.645 2.652 2.683 2.786 2.795 2.822 2.844 + 2.873 2.912 2.939 2.992 2.997 3.069 3.073 3.090 + 3.095 3.115 3.151 3.155 3.210 3.242 3.265 3.283 + 3.314 3.364 3.381 3.396 3.426 3.441 3.444 3.495 + 3.510 3.516 3.528 3.589 3.639 3.685 3.701 3.747 + 3.752 3.777 3.814 3.821 3.845 3.885 3.930 3.944 + 3.960 3.985 3.993 4.022 4.035 4.072 4.085 4.125 + 4.158 4.197 4.204 4.231 4.249 4.301 4.307 4.353 + 4.401 4.437 4.476 4.689 4.711 4.723 4.776 4.797 + 4.824 4.839 4.899 4.931 4.996 5.034 5.126 5.154 + 5.187 5.251 5.267 5.302 5.310 5.371 5.381 5.447 + 5.490 5.539 5.675 5.760 5.766 5.795 5.822 5.897 + 5.985 6.071 6.154 6.717 11.915 12.831 13.466 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.981 -0.824 -0.694 -0.567 -0.508 + -0.494 -0.457 -0.423 -0.401 -0.298 + -- Virtual -- + 0.067 0.104 0.108 0.126 0.150 0.162 0.168 0.225 + 0.257 0.292 0.306 0.356 0.361 0.370 0.439 0.461 + 0.474 0.478 0.503 0.506 0.525 0.533 0.556 0.590 + 0.591 0.616 0.630 0.656 0.740 0.800 0.818 0.858 + 0.888 0.980 0.981 1.011 1.030 1.047 1.095 1.117 + 1.132 1.139 1.167 1.182 1.210 1.217 1.270 1.270 + 1.318 1.324 1.359 1.376 1.399 1.442 1.464 1.518 + 1.535 1.561 1.606 1.635 1.688 1.745 1.853 1.861 + 2.231 2.289 2.311 2.363 2.411 2.429 2.504 2.534 + 2.568 2.645 2.652 2.683 2.786 2.795 2.822 2.844 + 2.873 2.912 2.939 2.992 2.997 3.069 3.073 3.090 + 3.095 3.115 3.151 3.155 3.210 3.242 3.265 3.283 + 3.314 3.364 3.381 3.396 3.426 3.441 3.444 3.495 + 3.510 3.516 3.528 3.589 3.639 3.685 3.701 3.747 + 3.752 3.777 3.814 3.821 3.845 3.885 3.930 3.944 + 3.960 3.985 3.993 4.022 4.035 4.072 4.085 4.125 + 4.158 4.197 4.204 4.231 4.249 4.301 4.307 4.353 + 4.401 4.437 4.476 4.689 4.711 4.723 4.776 4.797 + 4.824 4.839 4.899 4.931 4.996 5.034 5.126 5.154 + 5.187 5.251 5.267 5.302 5.310 5.371 5.381 5.447 + 5.490 5.539 5.675 5.760 5.766 5.795 5.822 5.897 + 5.985 6.071 6.154 6.717 11.915 12.831 13.466 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330198 0.000000 + 2 C -0.110098 0.000000 + 3 N -0.426332 0.000000 + 4 H 0.101138 0.000000 + 5 H 0.105792 0.000000 + 6 H 0.103794 0.000000 + 7 H 0.105114 0.000000 + 8 H 0.102865 0.000000 + 9 H 0.175848 0.000000 + 10 H 0.172076 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5204 Y 0.0258 Z -1.1552 + Tot 1.2673 + Quadrupole Moments (Debye-Ang) + XX -21.7653 XY -0.2716 YY -19.3967 + XZ 2.8852 YZ 0.3039 ZZ -22.1973 + Octopole Moments (Debye-Ang^2) + XXX -4.3849 XXY 2.6240 XYY -2.6599 + YYY 0.5607 XXZ -6.3790 XYZ -0.8351 + YYZ -1.8590 XZZ 0.1443 YZZ 1.7759 + ZZZ -6.5743 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.9215 XXXY -6.4135 XXYY -36.1256 + XYYY -4.6553 YYYY -50.8625 XXXZ 26.8788 + XXYZ -0.2274 XYYZ 6.6246 YYYZ -4.2690 + XXZZ -41.9947 XYZZ -2.9842 YYZZ -20.5867 + XZZZ 19.7313 YZZZ -3.2138 ZZZZ -57.8140 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004159 0.0042515 0.0002926 -0.0001978 -0.0000193 -0.0000865 + 2 -0.0016057 0.0001826 -0.0026660 0.0000469 0.0001922 0.0000306 + 3 0.0018150 -0.0052540 -0.0014427 0.0000523 -0.0000299 0.0000045 + 7 8 9 10 + 1 -0.0012878 -0.0017292 -0.0015819 -0.0000576 + 2 0.0003156 0.0021299 0.0018369 -0.0004631 + 3 0.0026405 0.0001804 0.0019583 0.0000758 + Max gradient component = 5.254E-03 + RMS gradient = 1.706E-03 + Gradient time: CPU 6.01 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1962537621 -0.1333507403 -0.3883899556 + 2 C 0.0364914282 0.3914520321 0.4418935269 + 3 N -1.1977687374 -0.3920432937 0.3355221526 + 4 H 2.0968319426 0.4612148070 -0.2343117673 + 5 H 0.9542859683 -0.1191740075 -1.4517631987 + 6 H 1.4229133926 -1.1631500851 -0.1071531061 + 7 H -0.2018641359 1.4246790873 0.1858109800 + 8 H 0.3298804957 0.4301979785 1.4941936150 + 9 H -1.8249511795 0.0000233973 -0.3521093285 + 10 H -1.0080760836 -1.3514516427 0.0766648223 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150368514 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 150.000 150.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.955647 0.028895 0.045059 0.071083 0.079021 0.082756 + 0.083537 0.110245 0.136075 0.159924 0.160000 0.166613 + 0.233808 0.331035 0.346170 0.347347 0.347460 0.347834 + 0.351580 0.365956 0.455671 0.465897 1.054888 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000001 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00081052 + Step Taken. Stepsize is 0.162433 + + Maximum Tolerance Cnvgd? + Gradient 0.002577 0.000300 NO + Displacement 0.085259 0.001200 NO + Energy change -0.000525 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.163874 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1820187917 -0.1284588544 -0.3871578130 + 2 C 0.0289361522 0.3904505023 0.4596560500 + 3 N -1.2029154184 -0.3840671259 0.3379507289 + 4 H 2.0863641569 0.4624749343 -0.2379237486 + 5 H 0.9303842310 -0.1069798577 -1.4480296795 + 6 H 1.4112164699 -1.1608589285 -0.1171679679 + 7 H -0.1814085099 1.4227703729 0.1763679125 + 8 H 0.3378506388 0.4168201192 1.5085118116 + 9 H -1.7872525179 -0.0167431666 -0.3981219955 + 10 H -1.0011971413 -1.3470104627 0.1062724422 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1076827786 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521828 + N ( 3) 2.505799 1.460188 + H ( 4) 1.090557 2.173664 3.444942 + H ( 5) 1.090518 2.167789 2.795974 1.767746 + H ( 6) 1.091456 2.156383 2.764819 1.762277 1.764385 + H ( 7) 2.140749 1.090954 2.081885 2.497318 2.492967 3.049223 + H ( 8) 2.145580 1.093719 2.094181 2.471724 3.060490 2.506795 + H ( 9) 2.971392 2.049422 1.009049 3.906433 2.914790 3.408539 + H ( 10) 2.548485 2.050567 1.010755 3.595239 2.772100 2.429880 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.748191 + H ( 9) 2.231809 2.887783 + H ( 10) 2.889404 2.621149 1.625395 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000016 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22270 Cartesian) + Smallest overlap matrix eigenvalue = 7.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0955181258 3.50E-02 + 2 -134.9341120084 1.34E-02 + 3 -135.0987481504 3.99E-03 + 4 -135.1209371883 2.87E-03 + 5 -135.1505672820 2.79E-04 + 6 -135.1508483218 5.94E-05 + 7 -135.1508632976 9.12E-06 + 8 -135.1508636773 2.90E-06 + 9 -135.1508637099 8.65E-07 + 10 -135.1508637133 1.80E-07 + 11 -135.1508637135 3.92E-08 + 12 -135.1508637135 6.77E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 26.06 s + SCF energy in the final basis set = -135.1508637135 + Total energy in the final basis set = -135.1508637135 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.984 -0.824 -0.694 -0.568 -0.508 + -0.494 -0.458 -0.422 -0.401 -0.301 + -- Virtual -- + 0.066 0.104 0.108 0.125 0.150 0.162 0.170 0.224 + 0.257 0.291 0.307 0.356 0.363 0.370 0.435 0.459 + 0.470 0.479 0.502 0.509 0.526 0.534 0.554 0.590 + 0.593 0.615 0.634 0.655 0.742 0.797 0.825 0.857 + 0.884 0.976 0.980 1.008 1.029 1.049 1.097 1.118 + 1.132 1.147 1.173 1.183 1.213 1.217 1.266 1.271 + 1.322 1.324 1.357 1.374 1.398 1.442 1.467 1.518 + 1.531 1.560 1.605 1.635 1.689 1.750 1.857 1.864 + 2.233 2.292 2.309 2.361 2.421 2.433 2.498 2.534 + 2.574 2.645 2.648 2.683 2.790 2.795 2.825 2.846 + 2.875 2.916 2.938 2.989 3.002 3.061 3.078 3.093 + 3.095 3.114 3.152 3.161 3.212 3.234 3.268 3.283 + 3.316 3.362 3.381 3.400 3.426 3.444 3.447 3.495 + 3.508 3.516 3.528 3.601 3.632 3.687 3.712 3.748 + 3.752 3.779 3.817 3.823 3.850 3.882 3.925 3.938 + 3.955 3.981 3.999 4.022 4.026 4.083 4.086 4.128 + 4.155 4.201 4.204 4.235 4.244 4.301 4.310 4.356 + 4.399 4.440 4.484 4.691 4.711 4.729 4.775 4.810 + 4.825 4.848 4.890 4.936 4.985 5.036 5.118 5.158 + 5.199 5.259 5.274 5.303 5.317 5.368 5.384 5.451 + 5.493 5.549 5.675 5.758 5.766 5.798 5.818 5.901 + 5.987 6.071 6.159 6.728 11.950 12.877 13.470 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.984 -0.824 -0.694 -0.568 -0.508 + -0.494 -0.458 -0.422 -0.401 -0.301 + -- Virtual -- + 0.066 0.104 0.108 0.125 0.150 0.162 0.170 0.224 + 0.257 0.291 0.307 0.356 0.363 0.370 0.435 0.459 + 0.470 0.479 0.502 0.509 0.526 0.534 0.554 0.590 + 0.593 0.615 0.634 0.655 0.742 0.797 0.825 0.857 + 0.884 0.976 0.980 1.008 1.029 1.049 1.097 1.118 + 1.132 1.147 1.173 1.183 1.213 1.217 1.266 1.271 + 1.322 1.324 1.357 1.374 1.398 1.442 1.467 1.518 + 1.531 1.560 1.605 1.635 1.689 1.750 1.857 1.864 + 2.233 2.292 2.309 2.361 2.421 2.433 2.498 2.534 + 2.574 2.645 2.648 2.683 2.790 2.795 2.825 2.846 + 2.875 2.916 2.938 2.989 3.002 3.061 3.078 3.093 + 3.095 3.114 3.152 3.161 3.212 3.234 3.268 3.283 + 3.316 3.362 3.381 3.400 3.426 3.444 3.447 3.495 + 3.508 3.516 3.528 3.601 3.632 3.687 3.712 3.748 + 3.752 3.779 3.817 3.823 3.850 3.882 3.925 3.938 + 3.955 3.981 3.999 4.022 4.026 4.083 4.086 4.128 + 4.155 4.201 4.204 4.235 4.244 4.301 4.310 4.356 + 4.399 4.440 4.484 4.691 4.711 4.729 4.775 4.810 + 4.825 4.848 4.890 4.936 4.985 5.036 5.118 5.158 + 5.199 5.259 5.274 5.303 5.317 5.368 5.384 5.451 + 5.493 5.549 5.675 5.758 5.766 5.798 5.818 5.901 + 5.987 6.071 6.159 6.728 11.950 12.877 13.470 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330848 0.000000 + 2 C -0.112142 0.000000 + 3 N -0.418669 0.000000 + 4 H 0.100366 0.000000 + 5 H 0.105717 0.000000 + 6 H 0.101909 0.000000 + 7 H 0.106365 0.000000 + 8 H 0.103695 0.000000 + 9 H 0.173551 0.000000 + 10 H 0.170056 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5809 Y -0.0150 Z -1.1631 + Tot 1.3002 + Quadrupole Moments (Debye-Ang) + XX -22.1009 XY -0.1591 YY -19.4257 + XZ 2.9975 YZ 0.1810 ZZ -22.0552 + Octopole Moments (Debye-Ang^2) + XXX -3.2868 XXY 2.4556 XYY -2.5280 + YYY 0.4045 XXZ -6.6319 XYZ -0.7409 + YYZ -1.9255 XZZ 0.1535 YZZ 1.6386 + ZZZ -6.7350 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.3972 XXXY -6.3112 XXYY -35.8906 + XYYY -4.6535 YYYY -50.6241 XXXZ 27.0914 + XXYZ -0.2673 XYYZ 6.4871 YYYZ -4.4949 + XXZZ -41.6439 XYZZ -2.9119 YYZZ -20.6320 + XZZZ 19.7537 YZZZ -3.2920 ZZZZ -58.3503 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0012249 -0.0020707 0.0021167 0.0000396 0.0002703 -0.0003298 + 2 0.0005206 -0.0012650 -0.0026046 -0.0000135 -0.0000454 0.0002626 + 3 0.0004780 0.0005066 -0.0020937 0.0000989 -0.0000214 0.0001959 + 7 8 9 10 + 1 0.0011469 0.0004783 -0.0002617 -0.0001648 + 2 0.0000599 0.0008246 0.0009174 0.0013435 + 3 -0.0014802 0.0007337 0.0021813 -0.0005990 + Max gradient component = 2.605E-03 + RMS gradient = 1.109E-03 + Gradient time: CPU 6.04 s wall 6.52 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1820187917 -0.1284588544 -0.3871578130 + 2 C 0.0289361522 0.3904505023 0.4596560500 + 3 N -1.2029154184 -0.3840671259 0.3379507289 + 4 H 2.0863641569 0.4624749343 -0.2379237486 + 5 H 0.9303842310 -0.1069798577 -1.4480296795 + 6 H 1.4112164699 -1.1608589285 -0.1171679679 + 7 H -0.1814085099 1.4227703729 0.1763679125 + 8 H 0.3378506388 0.4168201192 1.5085118116 + 9 H -1.7872525179 -0.0167431666 -0.3981219955 + 10 H -1.0011971413 -1.3470104627 0.1062724422 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150863714 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 150.000 150.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.939928 0.019295 0.045043 0.071909 0.079990 0.082934 + 0.083538 0.118971 0.136507 0.159994 0.160000 0.161316 + 0.167337 0.234950 0.332371 0.346211 0.347424 0.347501 + 0.347993 0.361752 0.367997 0.456055 0.474578 1.082135 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000120 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00016806 + Step Taken. Stepsize is 0.081038 + + Maximum Tolerance Cnvgd? + Gradient 0.001838 0.000300 NO + Displacement 0.046349 0.001200 NO + Energy change -0.000495 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.074960 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1787885757 -0.1278314191 -0.3868057955 + 2 C 0.0275256443 0.3912578183 0.4673329014 + 3 N -1.2080912333 -0.3785069564 0.3426652736 + 4 H 2.0838417651 0.4629240292 -0.2411928690 + 5 H 0.9194189264 -0.1018051210 -1.4458047584 + 6 H 1.4113649587 -1.1617281887 -0.1239770780 + 7 H -0.1769331459 1.4219029850 0.1749744357 + 8 H 0.3388222089 0.4118666083 1.5144146898 + 9 H -1.7680855315 -0.0257580309 -0.4203882394 + 10 H -1.0026553152 -1.3439241918 0.1191391803 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0718082000 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524603 + N ( 3) 2.508418 1.461105 + H ( 4) 1.090558 2.176139 3.447567 + H ( 5) 1.090609 2.167644 2.793114 1.768018 + H ( 6) 1.091839 2.162504 2.773579 1.762231 1.764278 + H ( 7) 2.134304 1.090645 2.081558 2.490771 2.480040 3.047493 + H ( 8) 2.147430 1.092571 2.095383 2.475855 3.060041 2.512146 + H ( 9) 2.948833 2.046013 1.010087 3.886935 2.877489 3.389276 + H ( 10) 2.548246 2.047772 1.012027 3.594580 2.772414 2.433063 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.755072 + H ( 9) 2.232027 2.893793 + H ( 10) 2.886994 2.613266 1.616952 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000018 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22270 Cartesian) + Smallest overlap matrix eigenvalue = 7.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0916120504 3.49E-02 + 2 -134.9335502744 1.34E-02 + 3 -135.0987601273 3.99E-03 + 4 -135.1210474443 2.87E-03 + 5 -135.1506729144 2.84E-04 + 6 -135.1509635981 5.93E-05 + 7 -135.1509785588 9.08E-06 + 8 -135.1509789379 2.91E-06 + 9 -135.1509789707 8.76E-07 + 10 -135.1509789743 1.78E-07 + 11 -135.1509789745 3.96E-08 + 12 -135.1509789745 6.91E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.26 s wall 25.50 s + SCF energy in the final basis set = -135.1509789745 + Total energy in the final basis set = -135.1509789745 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.556 -10.524 -0.984 -0.824 -0.694 -0.568 -0.508 + -0.493 -0.459 -0.422 -0.401 -0.302 + -- Virtual -- + 0.066 0.104 0.108 0.125 0.150 0.161 0.170 0.222 + 0.257 0.291 0.307 0.356 0.363 0.370 0.432 0.457 + 0.469 0.480 0.502 0.509 0.526 0.534 0.553 0.589 + 0.593 0.614 0.635 0.655 0.742 0.795 0.826 0.856 + 0.882 0.974 0.979 1.006 1.029 1.049 1.098 1.118 + 1.130 1.149 1.173 1.183 1.212 1.219 1.264 1.273 + 1.322 1.326 1.357 1.373 1.396 1.442 1.466 1.516 + 1.530 1.560 1.606 1.636 1.687 1.751 1.855 1.867 + 2.233 2.291 2.307 2.358 2.423 2.434 2.492 2.534 + 2.578 2.645 2.646 2.682 2.790 2.796 2.827 2.846 + 2.876 2.917 2.937 2.987 3.002 3.055 3.078 3.094 + 3.097 3.113 3.152 3.167 3.212 3.230 3.270 3.284 + 3.315 3.360 3.381 3.402 3.424 3.444 3.447 3.494 + 3.505 3.514 3.526 3.605 3.626 3.686 3.712 3.746 + 3.753 3.778 3.817 3.822 3.851 3.878 3.925 3.935 + 3.951 3.979 4.003 4.018 4.028 4.082 4.088 4.129 + 4.148 4.200 4.205 4.235 4.240 4.301 4.310 4.357 + 4.398 4.442 4.487 4.689 4.713 4.729 4.773 4.809 + 4.829 4.849 4.888 4.939 4.983 5.039 5.112 5.158 + 5.200 5.260 5.276 5.302 5.317 5.364 5.380 5.450 + 5.492 5.556 5.662 5.751 5.763 5.797 5.816 5.897 + 5.984 6.064 6.156 6.734 11.955 12.853 13.452 + + Beta MOs + -- Occupied -- +-14.717 -10.556 -10.524 -0.984 -0.824 -0.694 -0.568 -0.508 + -0.493 -0.459 -0.422 -0.401 -0.302 + -- Virtual -- + 0.066 0.104 0.108 0.125 0.150 0.161 0.170 0.222 + 0.257 0.291 0.307 0.356 0.363 0.370 0.432 0.457 + 0.469 0.480 0.502 0.509 0.526 0.534 0.553 0.589 + 0.593 0.614 0.635 0.655 0.742 0.795 0.826 0.856 + 0.882 0.974 0.979 1.006 1.029 1.049 1.098 1.118 + 1.130 1.149 1.173 1.183 1.212 1.219 1.264 1.273 + 1.322 1.326 1.357 1.373 1.396 1.442 1.466 1.516 + 1.530 1.560 1.606 1.636 1.687 1.751 1.855 1.867 + 2.233 2.291 2.307 2.358 2.423 2.434 2.492 2.534 + 2.578 2.645 2.646 2.682 2.790 2.796 2.827 2.846 + 2.876 2.917 2.937 2.987 3.002 3.055 3.078 3.094 + 3.097 3.113 3.152 3.167 3.212 3.230 3.270 3.284 + 3.315 3.360 3.381 3.402 3.424 3.444 3.447 3.494 + 3.505 3.514 3.526 3.605 3.626 3.686 3.712 3.746 + 3.753 3.778 3.817 3.822 3.851 3.878 3.925 3.935 + 3.951 3.979 4.003 4.018 4.028 4.082 4.088 4.129 + 4.148 4.200 4.205 4.235 4.240 4.301 4.310 4.357 + 4.398 4.442 4.487 4.689 4.713 4.729 4.773 4.809 + 4.829 4.849 4.888 4.939 4.983 5.039 5.112 5.158 + 5.200 5.260 5.276 5.302 5.317 5.364 5.380 5.450 + 5.492 5.556 5.662 5.751 5.763 5.797 5.816 5.897 + 5.984 6.064 6.156 6.734 11.955 12.853 13.452 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331503 0.000000 + 2 C -0.114139 0.000000 + 3 N -0.414822 0.000000 + 4 H 0.100479 0.000000 + 5 H 0.105608 0.000000 + 6 H 0.101807 0.000000 + 7 H 0.107193 0.000000 + 8 H 0.105258 0.000000 + 9 H 0.171677 0.000000 + 10 H 0.168443 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6270 Y -0.0353 Z -1.1731 + Tot 1.3306 + Quadrupole Moments (Debye-Ang) + XX -22.2761 XY -0.1099 YY -19.4412 + XZ 3.0547 YZ 0.1429 ZZ -21.9907 + Octopole Moments (Debye-Ang^2) + XXX -2.6562 XXY 2.3403 XYY -2.4676 + YYY 0.3328 XXZ -6.7748 XYZ -0.7065 + YYZ -1.9688 XZZ 0.1537 YZZ 1.5770 + ZZZ -6.8422 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.3938 XXXY -6.1824 XXYY -35.8424 + XYYY -4.6438 YYYY -50.5506 XXXZ 27.3273 + XXYZ -0.2831 XYYZ 6.4618 YYYZ -4.5822 + XXZZ -41.6465 XYZZ -2.8563 YYZZ -20.6615 + XZZZ 19.9255 YZZZ -3.3366 ZZZZ -58.6573 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0006161 -0.0032114 0.0018427 0.0000731 0.0001196 -0.0000728 + 2 0.0007413 -0.0002658 -0.0016985 -0.0000834 -0.0000525 0.0000266 + 3 -0.0001731 0.0031578 -0.0004176 0.0001383 -0.0000144 0.0000611 + 7 8 9 10 + 1 0.0014178 0.0007747 -0.0000198 -0.0003077 + 2 -0.0003455 0.0002618 0.0003093 0.0011066 + 3 -0.0027801 0.0003266 0.0014111 -0.0017096 + Max gradient component = 3.211E-03 + RMS gradient = 1.222E-03 + Gradient time: CPU 5.99 s wall 6.52 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1787885757 -0.1278314191 -0.3868057955 + 2 C 0.0275256443 0.3912578183 0.4673329014 + 3 N -1.2080912333 -0.3785069564 0.3426652736 + 4 H 2.0838417651 0.4629240292 -0.2411928690 + 5 H 0.9194189264 -0.1018051210 -1.4458047584 + 6 H 1.4113649587 -1.1617281887 -0.1239770780 + 7 H -0.1769331459 1.4219029850 0.1749744357 + 8 H 0.3388222089 0.4118666083 1.5144146898 + 9 H -1.7680855315 -0.0257580309 -0.4203882394 + 10 H -1.0026553152 -1.3439241918 0.1191391803 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150978974 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 150.000 150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014655 0.045068 0.071277 0.079690 0.082602 0.083529 + 0.113398 0.136424 0.159743 0.159998 0.160000 0.162296 + 0.166067 0.232614 0.327884 0.345554 0.347140 0.347460 + 0.347657 0.348570 0.368089 0.454728 0.458586 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00008923 + Step Taken. Stepsize is 0.059065 + + Maximum Tolerance Cnvgd? + Gradient 0.001378 0.000300 NO + Displacement 0.030577 0.001200 NO + Energy change -0.000115 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.048427 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1777250691 -0.1285735259 -0.3869976267 + 2 C 0.0283534197 0.3924340481 0.4708148115 + 3 N -1.2122309630 -0.3742544897 0.3483355046 + 4 H 2.0828788596 0.4627206350 -0.2448007720 + 5 H 0.9128403906 -0.0998931339 -1.4446516025 + 6 H 1.4115097339 -1.1630754706 -0.1276429658 + 7 H -0.1779622875 1.4218805168 0.1769605123 + 8 H 0.3371407826 0.4088921966 1.5174530636 + 9 H -1.7541058238 -0.0314900659 -0.4342447132 + 10 H -1.0021523281 -1.3402431776 0.1251315286 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0236175901 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525892 + N ( 3) 2.512561 1.463510 + H ( 4) 1.090483 2.176722 3.451099 + H ( 5) 1.090696 2.166498 2.793923 1.767814 + H ( 6) 1.091840 2.165845 2.780793 1.762860 1.764522 + H ( 7) 2.135379 1.090264 2.079707 2.491841 2.476948 3.049787 + H ( 8) 2.149973 1.091363 2.093014 2.481136 3.060124 2.516285 + H ( 9) 2.933818 2.043528 1.011705 3.873317 2.852754 3.375739 + H ( 10) 2.546033 2.045387 1.013453 3.592345 2.769456 2.433320 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.757384 + H ( 9) 2.229369 2.894196 + H ( 10) 2.882933 2.606097 1.609711 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000019 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17785 function pairs ( 22267 Cartesian) + Smallest overlap matrix eigenvalue = 7.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0873297512 3.49E-02 + 2 -134.9329365994 1.34E-02 + 3 -135.0987121408 3.99E-03 + 4 -135.1210821892 2.87E-03 + 5 -135.1507155757 2.89E-04 + 6 -135.1510183048 5.92E-05 + 7 -135.1510332419 9.12E-06 + 8 -135.1510336249 2.97E-06 + 9 -135.1510336590 8.86E-07 + 10 -135.1510336627 1.78E-07 + 11 -135.1510336628 3.97E-08 + 12 -135.1510336628 6.98E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 25.73 s + SCF energy in the final basis set = -135.1510336628 + Total energy in the final basis set = -135.1510336628 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.525 -0.985 -0.824 -0.694 -0.567 -0.507 + -0.493 -0.459 -0.422 -0.401 -0.304 + -- Virtual -- + 0.066 0.104 0.108 0.125 0.150 0.161 0.170 0.221 + 0.257 0.291 0.306 0.355 0.364 0.369 0.429 0.456 + 0.469 0.480 0.502 0.509 0.526 0.534 0.553 0.589 + 0.594 0.614 0.635 0.656 0.742 0.792 0.827 0.855 + 0.881 0.973 0.979 1.006 1.029 1.048 1.099 1.117 + 1.129 1.150 1.173 1.182 1.211 1.220 1.264 1.276 + 1.321 1.327 1.357 1.372 1.394 1.442 1.465 1.515 + 1.529 1.560 1.606 1.636 1.684 1.751 1.853 1.868 + 2.233 2.290 2.304 2.356 2.423 2.435 2.487 2.533 + 2.582 2.644 2.647 2.680 2.789 2.795 2.827 2.845 + 2.877 2.916 2.937 2.986 3.002 3.049 3.077 3.095 + 3.098 3.113 3.151 3.173 3.212 3.229 3.271 3.286 + 3.314 3.359 3.381 3.403 3.423 3.444 3.446 3.492 + 3.503 3.513 3.524 3.607 3.621 3.684 3.709 3.745 + 3.753 3.777 3.817 3.819 3.853 3.874 3.926 3.933 + 3.947 3.978 4.005 4.014 4.030 4.079 4.089 4.131 + 4.142 4.200 4.204 4.233 4.237 4.299 4.310 4.357 + 4.397 4.445 4.490 4.687 4.713 4.730 4.772 4.809 + 4.832 4.848 4.889 4.942 4.985 5.043 5.107 5.158 + 5.199 5.260 5.275 5.300 5.315 5.361 5.376 5.448 + 5.490 5.561 5.647 5.743 5.763 5.796 5.815 5.892 + 5.978 6.057 6.152 6.739 11.954 12.814 13.441 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.525 -0.985 -0.824 -0.694 -0.567 -0.507 + -0.493 -0.459 -0.422 -0.401 -0.304 + -- Virtual -- + 0.066 0.104 0.108 0.125 0.150 0.161 0.170 0.221 + 0.257 0.291 0.306 0.355 0.364 0.369 0.429 0.456 + 0.469 0.480 0.502 0.509 0.526 0.534 0.553 0.589 + 0.594 0.614 0.635 0.656 0.742 0.792 0.827 0.855 + 0.881 0.973 0.979 1.006 1.029 1.048 1.099 1.117 + 1.129 1.150 1.173 1.182 1.211 1.220 1.264 1.276 + 1.321 1.327 1.357 1.372 1.394 1.442 1.465 1.515 + 1.529 1.560 1.606 1.636 1.684 1.751 1.853 1.868 + 2.233 2.290 2.304 2.356 2.423 2.435 2.487 2.533 + 2.582 2.644 2.647 2.680 2.789 2.795 2.827 2.845 + 2.877 2.916 2.937 2.986 3.002 3.049 3.077 3.095 + 3.098 3.113 3.151 3.173 3.212 3.229 3.271 3.286 + 3.314 3.359 3.381 3.403 3.423 3.444 3.446 3.492 + 3.503 3.513 3.524 3.607 3.621 3.684 3.709 3.745 + 3.753 3.777 3.817 3.819 3.853 3.874 3.926 3.933 + 3.947 3.978 4.005 4.014 4.030 4.079 4.089 4.131 + 4.142 4.200 4.204 4.233 4.237 4.299 4.310 4.357 + 4.397 4.445 4.490 4.687 4.713 4.730 4.772 4.809 + 4.832 4.848 4.889 4.942 4.985 5.043 5.107 5.158 + 5.199 5.260 5.275 5.300 5.315 5.361 5.376 5.448 + 5.490 5.561 5.647 5.743 5.763 5.796 5.815 5.892 + 5.978 6.057 6.152 6.739 11.954 12.814 13.441 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331885 0.000000 + 2 C -0.116053 0.000000 + 3 N -0.411668 0.000000 + 4 H 0.100832 0.000000 + 5 H 0.105557 0.000000 + 6 H 0.102132 0.000000 + 7 H 0.107749 0.000000 + 8 H 0.106699 0.000000 + 9 H 0.169863 0.000000 + 10 H 0.166774 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6705 Y -0.0460 Z -1.1872 + Tot 1.3642 + Quadrupole Moments (Debye-Ang) + XX -22.4030 XY -0.0934 YY -19.4568 + XZ 3.0891 YZ 0.1330 ZZ -21.9532 + Octopole Moments (Debye-Ang^2) + XXX -2.1770 XXY 2.2793 XYY -2.4152 + YYY 0.3096 XXZ -6.8792 XYZ -0.7011 + YYZ -2.0043 XZZ 0.1577 YZZ 1.5435 + ZZZ -6.9342 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.2387 XXXY -6.0670 XXYY -35.8398 + XYYY -4.6529 YYYY -50.5390 XXXZ 27.5262 + XXYZ -0.2902 XYYZ 6.4759 YYYZ -4.6099 + XXZZ -41.7008 XYZZ -2.8135 YYZZ -20.6849 + XZZZ 20.1074 YZZZ -3.3623 ZZZZ -58.8767 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001412 -0.0023453 0.0010976 0.0000268 -0.0000369 0.0000478 + 2 0.0002879 0.0007256 -0.0008899 -0.0000421 0.0000317 -0.0000622 + 3 -0.0003858 0.0037827 0.0021142 0.0001381 0.0000150 -0.0000767 + 7 8 9 10 + 1 0.0009649 0.0003217 -0.0000289 -0.0001888 + 2 -0.0007178 -0.0001166 -0.0000092 0.0007926 + 3 -0.0030920 -0.0000869 0.0003411 -0.0027497 + Max gradient component = 3.783E-03 + RMS gradient = 1.246E-03 + Gradient time: CPU 6.03 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1777250691 -0.1285735259 -0.3869976267 + 2 C 0.0283534197 0.3924340481 0.4708148115 + 3 N -1.2122309630 -0.3742544897 0.3483355046 + 4 H 2.0828788596 0.4627206350 -0.2448007720 + 5 H 0.9128403906 -0.0998931339 -1.4446516025 + 6 H 1.4115097339 -1.1630754706 -0.1276429658 + 7 H -0.1779622875 1.4218805168 0.1769605123 + 8 H 0.3371407826 0.4088921966 1.5174530636 + 9 H -1.7541058238 -0.0314900659 -0.4342447132 + 10 H -1.0021523281 -1.3402431776 0.1251315286 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151033663 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 150.000 150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015363 0.045143 0.063704 0.077239 0.082524 0.083537 + 0.099193 0.136225 0.159672 0.159999 0.160338 0.162750 + 0.165698 0.230100 0.327983 0.341628 0.346805 0.347438 + 0.347545 0.348071 0.370632 0.453446 0.457542 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001510 + Step Taken. Stepsize is 0.016415 + + Maximum Tolerance Cnvgd? + Gradient 0.000719 0.000300 NO + Displacement 0.010401 0.001200 NO + Energy change -0.000055 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.010861 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1778794689 -0.1290706938 -0.3871381357 + 2 C 0.0295006307 0.3929171134 0.4704444957 + 3 N -1.2132403569 -0.3738892963 0.3502829813 + 4 H 2.0830114741 0.4625793616 -0.2465714167 + 5 H 0.9123825477 -0.1008401547 -1.4446883999 + 6 H 1.4113340228 -1.1632904623 -0.1269560254 + 7 H -0.1799211504 1.4224638322 0.1792481720 + 8 H 0.3363564332 0.4088748866 1.5175313860 + 9 H -1.7515687985 -0.0319568845 -0.4358074304 + 10 H -1.0017374186 -1.3393901694 0.1240121138 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0021520149 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525350 + N ( 3) 2.514196 1.465209 + H ( 4) 1.090446 2.176206 3.452708 + H ( 5) 1.090733 2.165874 2.795488 1.767285 + H ( 6) 1.091699 2.165210 2.781960 1.763210 1.764702 + H ( 7) 2.138148 1.090238 2.079396 2.494707 2.480071 3.051554 + H ( 8) 2.150654 1.091241 2.091994 2.483092 3.060451 2.516271 + H ( 9) 2.931462 2.043042 1.012252 3.870967 2.849425 3.373316 + H ( 10) 2.544971 2.045570 1.013964 3.591671 2.767433 2.432470 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756390 + H ( 9) 2.227938 2.892974 + H ( 10) 2.882060 2.605537 1.607802 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000019 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17785 function pairs ( 22267 Cartesian) + Smallest overlap matrix eigenvalue = 7.78E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0856497930 3.49E-02 + 2 -134.9327130617 1.34E-02 + 3 -135.0986786042 4.00E-03 + 4 -135.1210762784 2.88E-03 + 5 -135.1507200839 2.91E-04 + 6 -135.1510272335 5.92E-05 + 7 -135.1510421809 9.17E-06 + 8 -135.1510425672 3.01E-06 + 9 -135.1510426023 8.88E-07 + 10 -135.1510426060 1.78E-07 + 11 -135.1510426061 3.96E-08 + 12 -135.1510426061 6.99E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.30 s wall 26.03 s + SCF energy in the final basis set = -135.1510426061 + Total energy in the final basis set = -135.1510426061 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.525 -0.984 -0.824 -0.694 -0.567 -0.506 + -0.492 -0.460 -0.422 -0.401 -0.304 + -- Virtual -- + 0.066 0.104 0.108 0.125 0.150 0.161 0.170 0.221 + 0.257 0.291 0.306 0.355 0.363 0.369 0.428 0.457 + 0.469 0.480 0.502 0.509 0.526 0.533 0.552 0.589 + 0.594 0.614 0.634 0.656 0.742 0.791 0.826 0.855 + 0.882 0.973 0.979 1.006 1.029 1.048 1.099 1.117 + 1.129 1.150 1.173 1.182 1.211 1.219 1.264 1.277 + 1.321 1.327 1.358 1.372 1.394 1.442 1.464 1.514 + 1.529 1.560 1.607 1.637 1.684 1.751 1.853 1.867 + 2.233 2.289 2.303 2.356 2.423 2.435 2.486 2.533 + 2.582 2.644 2.647 2.679 2.788 2.795 2.827 2.844 + 2.877 2.915 2.937 2.986 3.001 3.047 3.076 3.095 + 3.098 3.113 3.151 3.174 3.212 3.229 3.272 3.287 + 3.313 3.359 3.381 3.404 3.423 3.444 3.446 3.491 + 3.502 3.513 3.523 3.607 3.619 3.683 3.708 3.745 + 3.753 3.777 3.817 3.817 3.853 3.873 3.927 3.933 + 3.947 3.978 4.005 4.014 4.031 4.077 4.088 4.132 + 4.141 4.199 4.204 4.232 4.237 4.298 4.310 4.357 + 4.397 4.445 4.490 4.687 4.712 4.730 4.772 4.809 + 4.832 4.847 4.890 4.943 4.986 5.044 5.106 5.158 + 5.198 5.259 5.274 5.299 5.314 5.360 5.375 5.447 + 5.490 5.562 5.642 5.741 5.763 5.795 5.816 5.890 + 5.975 6.055 6.150 6.740 11.950 12.794 13.442 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.525 -0.984 -0.824 -0.694 -0.567 -0.506 + -0.492 -0.460 -0.422 -0.401 -0.304 + -- Virtual -- + 0.066 0.104 0.108 0.125 0.150 0.161 0.170 0.221 + 0.257 0.291 0.306 0.355 0.363 0.369 0.428 0.457 + 0.469 0.480 0.502 0.509 0.526 0.533 0.552 0.589 + 0.594 0.614 0.634 0.656 0.742 0.791 0.826 0.855 + 0.882 0.973 0.979 1.006 1.029 1.048 1.099 1.117 + 1.129 1.150 1.173 1.182 1.211 1.219 1.264 1.277 + 1.321 1.327 1.358 1.372 1.394 1.442 1.464 1.514 + 1.529 1.560 1.607 1.637 1.684 1.751 1.853 1.867 + 2.233 2.289 2.303 2.356 2.423 2.435 2.486 2.533 + 2.582 2.644 2.647 2.679 2.788 2.795 2.827 2.844 + 2.877 2.915 2.937 2.986 3.001 3.047 3.076 3.095 + 3.098 3.113 3.151 3.174 3.212 3.229 3.272 3.287 + 3.313 3.359 3.381 3.404 3.423 3.444 3.446 3.491 + 3.502 3.513 3.523 3.607 3.619 3.683 3.708 3.745 + 3.753 3.777 3.817 3.817 3.853 3.873 3.927 3.933 + 3.947 3.978 4.005 4.014 4.031 4.077 4.088 4.132 + 4.141 4.199 4.204 4.232 4.237 4.298 4.310 4.357 + 4.397 4.445 4.490 4.687 4.712 4.730 4.772 4.809 + 4.832 4.847 4.890 4.943 4.986 5.044 5.106 5.158 + 5.198 5.259 5.274 5.299 5.314 5.360 5.375 5.447 + 5.490 5.562 5.642 5.741 5.763 5.795 5.816 5.890 + 5.975 6.055 6.150 6.740 11.950 12.794 13.442 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331859 0.000000 + 2 C -0.116558 0.000000 + 3 N -0.411033 0.000000 + 4 H 0.100996 0.000000 + 5 H 0.105564 0.000000 + 6 H 0.102384 0.000000 + 7 H 0.107857 0.000000 + 8 H 0.107026 0.000000 + 9 H 0.169348 0.000000 + 10 H 0.166274 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6838 Y -0.0450 Z -1.1938 + Tot 1.3765 + Quadrupole Moments (Debye-Ang) + XX -22.4259 XY -0.0994 YY -19.4604 + XZ 3.0932 YZ 0.1412 ZZ -21.9514 + Octopole Moments (Debye-Ang^2) + XXX -2.0750 XXY 2.2821 XYY -2.4023 + YYY 0.3227 XXZ -6.9044 XYZ -0.7112 + YYZ -2.0123 XZZ 0.1648 YZZ 1.5457 + ZZZ -6.9608 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.4418 XXXY -6.0590 XXYY -35.8551 + XYYY -4.6751 YYYY -50.5647 XXXZ 27.5647 + XXYZ -0.2885 XYYZ 6.4925 YYYZ -4.5946 + XXZZ -41.7286 XYZZ -2.8131 YYZZ -20.6923 + XZZZ 20.1561 YZZZ -3.3595 ZZZZ -58.9134 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002370 -0.0012066 0.0004740 -0.0000026 -0.0000392 0.0000127 + 2 0.0000137 0.0010167 -0.0008917 -0.0000003 0.0000913 -0.0000224 + 3 -0.0001830 0.0030875 0.0030321 0.0000849 0.0000160 -0.0000918 + 7 8 9 10 + 1 0.0006444 0.0000384 -0.0000173 -0.0001409 + 2 -0.0007204 -0.0001032 -0.0000173 0.0006336 + 3 -0.0028210 -0.0000754 -0.0000006 -0.0030487 + Max gradient component = 3.087E-03 + RMS gradient = 1.169E-03 + Gradient time: CPU 5.97 s wall 6.49 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1778794689 -0.1290706938 -0.3871381357 + 2 C 0.0295006307 0.3929171134 0.4704444957 + 3 N -1.2132403569 -0.3738892963 0.3502829813 + 4 H 2.0830114741 0.4625793616 -0.2465714167 + 5 H 0.9123825477 -0.1008401547 -1.4446883999 + 6 H 1.4113340228 -1.1632904623 -0.1269560254 + 7 H -0.1799211504 1.4224638322 0.1792481720 + 8 H 0.3363564332 0.4088748866 1.5175313860 + 9 H -1.7515687985 -0.0319568845 -0.4358074304 + 10 H -1.0017374186 -1.3393901694 0.1240121138 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151042606 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 150.000 150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016300 0.042452 0.054309 0.076007 0.082621 0.083538 + 0.097993 0.136083 0.159815 0.160012 0.160357 0.161261 + 0.165720 0.231019 0.331480 0.341816 0.346805 0.347460 + 0.347519 0.347964 0.360781 0.455365 0.458889 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000148 + Step Taken. Stepsize is 0.005198 + + Maximum Tolerance Cnvgd? + Gradient 0.000185 0.000300 YES + Displacement 0.002122 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005126 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1777829261 -0.1291753805 -0.3871309096 + 2 C 0.0298570045 0.3929871254 0.4699942810 + 3 N -1.2131760509 -0.3741796080 0.3503979819 + 4 H 2.0829324488 0.4626106549 -0.2472192536 + 5 H 0.9126841166 -0.1018028347 -1.4448182532 + 6 H 1.4111359878 -1.1631136219 -0.1259412904 + 7 H -0.1804456114 1.4228244837 0.1802907683 + 8 H 0.3363001672 0.4090544217 1.5173266544 + 9 H -1.7518668689 -0.0315563103 -0.4351954032 + 10 H -1.0012072666 -1.3392513977 0.1226531649 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0030948830 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524812 + N ( 3) 2.514092 1.465599 + H ( 4) 1.090450 2.175859 3.452781 + H ( 5) 1.090747 2.165804 2.795760 1.766999 + H ( 6) 1.091651 2.164375 2.781426 1.763235 1.764730 + H ( 7) 2.139031 1.090285 2.079589 2.495527 2.482015 3.051882 + H ( 8) 2.150522 1.091362 2.091902 2.483388 3.060637 2.515415 + H ( 9) 2.931670 2.043073 1.012292 3.871075 2.850282 3.373521 + H ( 10) 2.544044 2.045578 1.013983 3.591021 2.766085 2.431506 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.755682 + H ( 9) 2.227872 2.892563 + H ( 10) 2.882019 2.605881 1.607716 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000019 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17785 function pairs ( 22267 Cartesian) + Smallest overlap matrix eigenvalue = 7.78E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0857266360 3.49E-02 + 2 -134.9327024286 1.34E-02 + 3 -135.0986705280 4.00E-03 + 4 -135.1210737266 2.88E-03 + 5 -135.1507207930 2.91E-04 + 6 -135.1510280962 5.93E-05 + 7 -135.1510430580 9.19E-06 + 8 -135.1510434452 3.02E-06 + 9 -135.1510434805 8.87E-07 + 10 -135.1510434841 1.78E-07 + 11 -135.1510434843 3.95E-08 + 12 -135.1510434843 6.97E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.33 s wall 25.51 s + SCF energy in the final basis set = -135.1510434843 + Total energy in the final basis set = -135.1510434843 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.525 -0.984 -0.824 -0.694 -0.567 -0.506 + -0.492 -0.460 -0.422 -0.401 -0.304 + -- Virtual -- + 0.066 0.104 0.108 0.125 0.150 0.161 0.170 0.221 + 0.257 0.291 0.306 0.355 0.363 0.369 0.428 0.457 + 0.469 0.480 0.502 0.509 0.526 0.533 0.552 0.589 + 0.594 0.614 0.634 0.656 0.742 0.791 0.826 0.855 + 0.882 0.973 0.979 1.006 1.029 1.048 1.099 1.117 + 1.129 1.149 1.173 1.182 1.211 1.219 1.264 1.277 + 1.321 1.327 1.358 1.372 1.394 1.442 1.464 1.514 + 1.529 1.560 1.607 1.637 1.684 1.751 1.853 1.867 + 2.233 2.289 2.303 2.356 2.423 2.435 2.486 2.533 + 2.582 2.645 2.648 2.679 2.788 2.795 2.826 2.843 + 2.876 2.915 2.937 2.986 3.001 3.047 3.076 3.094 + 3.098 3.113 3.151 3.174 3.212 3.229 3.272 3.287 + 3.313 3.359 3.381 3.404 3.423 3.444 3.445 3.491 + 3.502 3.513 3.523 3.607 3.619 3.682 3.708 3.745 + 3.753 3.777 3.816 3.817 3.853 3.873 3.928 3.933 + 3.947 3.978 4.005 4.014 4.031 4.077 4.088 4.132 + 4.141 4.200 4.204 4.232 4.237 4.298 4.311 4.357 + 4.397 4.445 4.490 4.687 4.712 4.730 4.772 4.810 + 4.831 4.846 4.890 4.944 4.987 5.044 5.106 5.158 + 5.197 5.259 5.274 5.299 5.314 5.360 5.374 5.447 + 5.490 5.562 5.641 5.741 5.763 5.795 5.816 5.890 + 5.975 6.055 6.149 6.740 11.949 12.790 13.444 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.525 -0.984 -0.824 -0.694 -0.567 -0.506 + -0.492 -0.460 -0.422 -0.401 -0.304 + -- Virtual -- + 0.066 0.104 0.108 0.125 0.150 0.161 0.170 0.221 + 0.257 0.291 0.306 0.355 0.363 0.369 0.428 0.457 + 0.469 0.480 0.502 0.509 0.526 0.533 0.552 0.589 + 0.594 0.614 0.634 0.656 0.742 0.791 0.826 0.855 + 0.882 0.973 0.979 1.006 1.029 1.048 1.099 1.117 + 1.129 1.149 1.173 1.182 1.211 1.219 1.264 1.277 + 1.321 1.327 1.358 1.372 1.394 1.442 1.464 1.514 + 1.529 1.560 1.607 1.637 1.684 1.751 1.853 1.867 + 2.233 2.289 2.303 2.356 2.423 2.435 2.486 2.533 + 2.582 2.645 2.648 2.679 2.788 2.795 2.826 2.843 + 2.876 2.915 2.937 2.986 3.001 3.047 3.076 3.094 + 3.098 3.113 3.151 3.174 3.212 3.229 3.272 3.287 + 3.313 3.359 3.381 3.404 3.423 3.444 3.445 3.491 + 3.502 3.513 3.523 3.607 3.619 3.682 3.708 3.745 + 3.753 3.777 3.816 3.817 3.853 3.873 3.928 3.933 + 3.947 3.978 4.005 4.014 4.031 4.077 4.088 4.132 + 4.141 4.200 4.204 4.232 4.237 4.298 4.311 4.357 + 4.397 4.445 4.490 4.687 4.712 4.730 4.772 4.810 + 4.831 4.846 4.890 4.944 4.987 5.044 5.106 5.158 + 5.197 5.259 5.274 5.299 5.314 5.360 5.374 5.447 + 5.490 5.562 5.641 5.741 5.763 5.795 5.816 5.890 + 5.975 6.055 6.149 6.740 11.949 12.790 13.444 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331826 0.000000 + 2 C -0.116537 0.000000 + 3 N -0.411041 0.000000 + 4 H 0.101007 0.000000 + 5 H 0.105588 0.000000 + 6 H 0.102440 0.000000 + 7 H 0.107833 0.000000 + 8 H 0.106988 0.000000 + 9 H 0.169327 0.000000 + 10 H 0.166221 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6853 Y -0.0431 Z -1.1953 + Tot 1.3785 + Quadrupole Moments (Debye-Ang) + XX -22.4233 XY -0.1045 YY -19.4612 + XZ 3.0916 YZ 0.1463 ZZ -21.9537 + Octopole Moments (Debye-Ang^2) + XXX -2.0776 XXY 2.2914 XYY -2.3995 + YYY 0.3329 XXZ -6.9056 XYZ -0.7170 + YYZ -2.0123 XZZ 0.1683 YZZ 1.5496 + ZZZ -6.9627 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.4066 XXXY -6.0713 XXYY -35.8590 + XYYY -4.6848 YYYY -50.5786 XXXZ 27.5514 + XXYZ -0.2873 XYYZ 6.4968 YYYZ -4.5861 + XXZZ -41.7249 XYZZ -2.8177 YYZZ -20.6926 + XZZZ 20.1492 YZZZ -3.3568 ZZZZ -58.9045 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000822 -0.0008158 0.0003117 -0.0000057 -0.0000007 -0.0000166 + 2 -0.0000135 0.0009545 -0.0009949 0.0000127 0.0000999 0.0000048 + 3 -0.0000384 0.0026962 0.0031103 0.0000557 0.0000033 -0.0000752 + 7 8 9 10 + 1 0.0005802 -0.0000136 -0.0000052 -0.0001165 + 2 -0.0006699 -0.0000470 0.0000052 0.0006481 + 3 -0.0026716 -0.0000062 -0.0000183 -0.0030558 + Max gradient component = 3.110E-03 + RMS gradient = 1.116E-03 + Gradient time: CPU 6.01 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1777829261 -0.1291753805 -0.3871309096 + 2 C 0.0298570045 0.3929871254 0.4699942810 + 3 N -1.2131760509 -0.3741796080 0.3503979819 + 4 H 2.0829324488 0.4626106549 -0.2472192536 + 5 H 0.9126841166 -0.1018028347 -1.4448182532 + 6 H 1.4111359878 -1.1631136219 -0.1259412904 + 7 H -0.1804456114 1.4228244837 0.1802907683 + 8 H 0.3363001672 0.4090544217 1.5173266544 + 9 H -1.7518668689 -0.0315563103 -0.4351954032 + 10 H -1.0012072666 -1.3392513977 0.1226531649 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151043484 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 150.000 150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016114 0.030805 0.061253 0.076294 0.082548 0.083490 + 0.103967 0.136196 0.157102 0.159996 0.160063 0.162247 + 0.165717 0.231171 0.323707 0.343505 0.346688 0.347434 + 0.347579 0.347645 0.353832 0.454179 0.457899 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002455 + + Maximum Tolerance Cnvgd? + Gradient 0.000046 0.000300 YES + Displacement 0.001240 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524812 + N ( 3) 2.514092 1.465599 + H ( 4) 1.090450 2.175859 3.452781 + H ( 5) 1.090747 2.165804 2.795760 1.766999 + H ( 6) 1.091651 2.164375 2.781426 1.763235 1.764730 + H ( 7) 2.139031 1.090285 2.079589 2.495527 2.482015 3.051882 + H ( 8) 2.150522 1.091362 2.091902 2.483388 3.060637 2.515415 + H ( 9) 2.931670 2.043073 1.012292 3.871075 2.850282 3.373521 + H ( 10) 2.544044 2.045578 1.013983 3.591021 2.766085 2.431506 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.755682 + H ( 9) 2.227872 2.892563 + H ( 10) 2.882019 2.605881 1.607716 + + Final energy is -135.151043484299 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1777829261 -0.1291753805 -0.3871309096 + 2 C 0.0298570045 0.3929871254 0.4699942810 + 3 N -1.2131760509 -0.3741796080 0.3503979819 + 4 H 2.0829324488 0.4626106549 -0.2472192536 + 5 H 0.9126841166 -0.1018028347 -1.4448182532 + 6 H 1.4111359878 -1.1631136219 -0.1259412904 + 7 H -0.1804456114 1.4228244837 0.1802907683 + 8 H 0.3363001672 0.4090544217 1.5173266544 + 9 H -1.7518668689 -0.0315563103 -0.4351954032 + 10 H -1.0012072666 -1.3392513977 0.1226531649 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090285 +H 1 1.091362 2 107.172453 +N 1 1.465599 2 108.007998 3 -117.208115 0 +H 4 1.012292 1 109.724454 2 -35.047746 0 +H 4 1.013983 1 109.829848 2 -149.999985 0 +C 1 1.524812 2 108.621057 3 118.165560 0 +H 7 1.090450 1 111.526713 2 -60.389631 0 +H 7 1.090747 1 110.702579 2 60.156979 0 +H 7 1.091651 1 110.534605 2 179.685275 0 +$end + +PES scan, value: 150.0000 energy: -135.1510434843 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524812 + N ( 3) 2.514092 1.465599 + H ( 4) 1.090450 2.175859 3.452781 + H ( 5) 1.090747 2.165804 2.795760 1.766999 + H ( 6) 1.091651 2.164375 2.781426 1.763235 1.764730 + H ( 7) 2.139031 1.090285 2.079589 2.495527 2.482015 3.051882 + H ( 8) 2.150522 1.091362 2.091902 2.483388 3.060637 2.515415 + H ( 9) 2.931670 2.043073 1.012292 3.871075 2.850282 3.373521 + H ( 10) 2.544044 2.045578 1.013983 3.591021 2.766085 2.431506 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.755682 + H ( 9) 2.227872 2.892563 + H ( 10) 2.882019 2.605881 1.607716 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000019 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0857266379 3.49E-02 + 2 -134.9327024305 1.34E-02 + 3 -135.0986705298 4.00E-03 + 4 -135.1210737285 2.88E-03 + 5 -135.1507207948 2.91E-04 + 6 -135.1510280981 5.93E-05 + 7 -135.1510430599 9.19E-06 + 8 -135.1510434470 3.02E-06 + 9 -135.1510434823 8.87E-07 + 10 -135.1510434860 1.78E-07 + 11 -135.1510434862 3.95E-08 + 12 -135.1510434862 6.97E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.89 s wall 24.58 s + SCF energy in the final basis set = -135.1510434862 + Total energy in the final basis set = -135.1510434862 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.525 -0.984 -0.824 -0.694 -0.567 -0.506 + -0.492 -0.460 -0.422 -0.401 -0.304 + -- Virtual -- + 0.066 0.104 0.108 0.125 0.150 0.161 0.170 0.221 + 0.257 0.291 0.306 0.355 0.363 0.369 0.428 0.457 + 0.469 0.480 0.502 0.509 0.526 0.533 0.552 0.589 + 0.594 0.614 0.634 0.656 0.742 0.791 0.826 0.855 + 0.882 0.973 0.979 1.006 1.029 1.048 1.099 1.117 + 1.129 1.149 1.173 1.182 1.211 1.219 1.264 1.277 + 1.321 1.327 1.358 1.372 1.394 1.442 1.464 1.514 + 1.529 1.560 1.607 1.637 1.684 1.751 1.853 1.867 + 2.233 2.289 2.303 2.356 2.423 2.435 2.486 2.533 + 2.582 2.645 2.648 2.679 2.788 2.795 2.826 2.843 + 2.876 2.915 2.937 2.986 3.001 3.047 3.076 3.094 + 3.098 3.113 3.151 3.174 3.212 3.229 3.272 3.287 + 3.313 3.359 3.381 3.404 3.423 3.444 3.445 3.491 + 3.502 3.513 3.523 3.607 3.619 3.682 3.708 3.745 + 3.753 3.777 3.816 3.817 3.853 3.873 3.928 3.933 + 3.947 3.978 4.005 4.014 4.031 4.077 4.088 4.132 + 4.141 4.200 4.204 4.232 4.237 4.298 4.311 4.357 + 4.397 4.445 4.490 4.687 4.712 4.730 4.772 4.810 + 4.831 4.846 4.890 4.944 4.987 5.044 5.106 5.158 + 5.197 5.259 5.274 5.299 5.314 5.360 5.374 5.447 + 5.490 5.562 5.641 5.741 5.763 5.795 5.816 5.890 + 5.975 6.055 6.149 6.740 11.949 12.790 13.444 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.525 -0.984 -0.824 -0.694 -0.567 -0.506 + -0.492 -0.460 -0.422 -0.401 -0.304 + -- Virtual -- + 0.066 0.104 0.108 0.125 0.150 0.161 0.170 0.221 + 0.257 0.291 0.306 0.355 0.363 0.369 0.428 0.457 + 0.469 0.480 0.502 0.509 0.526 0.533 0.552 0.589 + 0.594 0.614 0.634 0.656 0.742 0.791 0.826 0.855 + 0.882 0.973 0.979 1.006 1.029 1.048 1.099 1.117 + 1.129 1.149 1.173 1.182 1.211 1.219 1.264 1.277 + 1.321 1.327 1.358 1.372 1.394 1.442 1.464 1.514 + 1.529 1.560 1.607 1.637 1.684 1.751 1.853 1.867 + 2.233 2.289 2.303 2.356 2.423 2.435 2.486 2.533 + 2.582 2.645 2.648 2.679 2.788 2.795 2.826 2.843 + 2.876 2.915 2.937 2.986 3.001 3.047 3.076 3.094 + 3.098 3.113 3.151 3.174 3.212 3.229 3.272 3.287 + 3.313 3.359 3.381 3.404 3.423 3.444 3.445 3.491 + 3.502 3.513 3.523 3.607 3.619 3.682 3.708 3.745 + 3.753 3.777 3.816 3.817 3.853 3.873 3.928 3.933 + 3.947 3.978 4.005 4.014 4.031 4.077 4.088 4.132 + 4.141 4.200 4.204 4.232 4.237 4.298 4.311 4.357 + 4.397 4.445 4.490 4.687 4.712 4.730 4.772 4.810 + 4.831 4.846 4.890 4.944 4.987 5.044 5.106 5.158 + 5.197 5.259 5.274 5.299 5.314 5.360 5.374 5.447 + 5.490 5.562 5.641 5.741 5.763 5.795 5.816 5.890 + 5.975 6.055 6.149 6.740 11.949 12.790 13.444 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331826 0.000000 + 2 C -0.116537 0.000000 + 3 N -0.411041 0.000000 + 4 H 0.101007 0.000000 + 5 H 0.105588 0.000000 + 6 H 0.102440 0.000000 + 7 H 0.107833 0.000000 + 8 H 0.106988 0.000000 + 9 H 0.169327 0.000000 + 10 H 0.166221 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6853 Y -0.0431 Z -1.1953 + Tot 1.3785 + Quadrupole Moments (Debye-Ang) + XX -22.4233 XY -0.1045 YY -19.4612 + XZ 3.0916 YZ 0.1463 ZZ -21.9537 + Octopole Moments (Debye-Ang^2) + XXX -2.0776 XXY 2.2914 XYY -2.3995 + YYY 0.3329 XXZ -6.9056 XYZ -0.7170 + YYZ -2.0123 XZZ 0.1683 YZZ 1.5496 + ZZZ -6.9627 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.4066 XXXY -6.0713 XXYY -35.8590 + XYYY -4.6848 YYYY -50.5786 XXXZ 27.5514 + XXYZ -0.2873 XYYZ 6.4968 YYYZ -4.5861 + XXZZ -41.7249 XYZZ -2.8177 YYZZ -20.6926 + XZZZ 20.1492 YZZZ -3.3568 ZZZZ -58.9045 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000822 -0.0008158 0.0003117 -0.0000057 -0.0000007 -0.0000166 + 2 -0.0000135 0.0009545 -0.0009949 0.0000127 0.0000999 0.0000048 + 3 -0.0000384 0.0026962 0.0031103 0.0000557 0.0000033 -0.0000752 + 7 8 9 10 + 1 0.0005802 -0.0000136 -0.0000052 -0.0001165 + 2 -0.0006699 -0.0000470 0.0000052 0.0006481 + 3 -0.0026716 -0.0000062 -0.0000183 -0.0030558 + Max gradient component = 3.110E-03 + RMS gradient = 1.116E-03 + Gradient time: CPU 6.03 s wall 6.64 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1777829261 -0.1291753805 -0.3871309096 + 2 C 0.0298570045 0.3929871254 0.4699942810 + 3 N -1.2131760509 -0.3741796080 0.3503979819 + 4 H 2.0829324488 0.4626106549 -0.2472192536 + 5 H 0.9126841166 -0.1018028347 -1.4448182532 + 6 H 1.4111359878 -1.1631136219 -0.1259412904 + 7 H -0.1804456114 1.4228244837 0.1802907683 + 8 H 0.3363001672 0.4090544217 1.5173266544 + 9 H -1.7518668689 -0.0315563103 -0.4351954032 + 10 H -1.0012072666 -1.3392513977 0.1226531649 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151043486 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 150.000 160.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.057447 0.071006 0.079743 0.082621 + 0.083454 0.104674 0.136696 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219955 0.299078 0.346225 0.346557 + 0.347264 0.347607 0.347798 0.362722 0.453120 0.455909 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01473121 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01529054 + Step Taken. Stepsize is 0.171957 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171953 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.235215 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1992682682 -0.1288423896 -0.4000906913 + 2 C 0.0388641361 0.3898285489 0.4420274974 + 3 N -1.2140406187 -0.3626971691 0.3328641887 + 4 H 2.1037098443 0.4590462200 -0.2404995987 + 5 H 0.9519558608 -0.0923199798 -1.4618062484 + 6 H 1.4252966479 -1.1655088044 -0.1432923285 + 7 H -0.2094839519 1.4287398368 0.2235214524 + 8 H 0.3198718864 0.4027775879 1.4965506034 + 9 H -1.7732339013 -0.0310142693 -0.4430136568 + 10 H -1.0382113187 -1.3516120485 0.1940965222 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7964101047 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524703 + N ( 3) 2.532977 1.465600 + H ( 4) 1.090457 2.175827 3.465758 + H ( 5) 1.090751 2.165822 2.825860 1.766956 + H ( 6) 1.091655 2.164225 2.799524 1.763200 1.764728 + H ( 7) 2.190785 1.090302 2.056778 2.550782 2.550077 3.088233 + H ( 8) 2.157129 1.091399 2.071957 2.490499 3.065376 2.523999 + H ( 9) 2.974421 2.060123 1.012273 3.913038 2.910044 3.406979 + H ( 10) 2.618117 2.062566 1.013965 3.652263 2.878992 2.493459 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.718552 + H ( 9) 2.240639 2.886378 + H ( 10) 2.901381 2.572676 1.640166 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000017 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17775 function pairs ( 22255 Cartesian) + Smallest overlap matrix eigenvalue = 8.42E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0785011479 3.48E-02 + 2 -134.9327809344 1.34E-02 + 3 -135.0984359200 4.00E-03 + 4 -135.1208339113 2.88E-03 + 5 -135.1505583767 2.89E-04 + 6 -135.1508608727 5.88E-05 + 7 -135.1508756587 9.06E-06 + 8 -135.1508760311 3.13E-06 + 9 -135.1508760692 8.58E-07 + 10 -135.1508760727 1.65E-07 + 11 -135.1508760729 4.03E-08 + 12 -135.1508760729 7.49E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 25.57 s + SCF energy in the final basis set = -135.1508760729 + Total energy in the final basis set = -135.1508760729 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.525 -0.981 -0.823 -0.695 -0.567 -0.506 + -0.489 -0.462 -0.423 -0.400 -0.300 + -- Virtual -- + 0.066 0.104 0.108 0.124 0.151 0.162 0.171 0.221 + 0.258 0.292 0.304 0.356 0.361 0.368 0.432 0.457 + 0.473 0.481 0.503 0.507 0.527 0.533 0.554 0.587 + 0.594 0.621 0.635 0.659 0.745 0.802 0.808 0.851 + 0.883 0.970 0.973 1.013 1.025 1.048 1.095 1.112 + 1.125 1.149 1.179 1.187 1.209 1.214 1.261 1.286 + 1.323 1.325 1.358 1.377 1.394 1.444 1.458 1.506 + 1.550 1.565 1.605 1.633 1.688 1.741 1.851 1.864 + 2.239 2.283 2.298 2.349 2.413 2.427 2.496 2.535 + 2.579 2.644 2.662 2.675 2.785 2.799 2.823 2.844 + 2.877 2.910 2.936 2.988 2.995 3.051 3.073 3.090 + 3.094 3.113 3.151 3.176 3.210 3.243 3.272 3.281 + 3.311 3.352 3.376 3.397 3.427 3.436 3.454 3.504 + 3.509 3.510 3.526 3.593 3.640 3.682 3.684 3.741 + 3.747 3.777 3.805 3.815 3.859 3.879 3.928 3.933 + 3.948 3.976 3.997 4.022 4.045 4.077 4.087 4.129 + 4.150 4.179 4.195 4.239 4.263 4.302 4.305 4.355 + 4.379 4.436 4.472 4.692 4.720 4.723 4.769 4.793 + 4.825 4.836 4.909 4.926 5.003 5.035 5.106 5.147 + 5.174 5.234 5.264 5.303 5.304 5.361 5.376 5.438 + 5.489 5.533 5.675 5.752 5.764 5.792 5.816 5.892 + 6.005 6.063 6.158 6.708 11.969 12.785 13.411 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.525 -0.981 -0.823 -0.695 -0.567 -0.506 + -0.489 -0.462 -0.423 -0.400 -0.300 + -- Virtual -- + 0.066 0.104 0.108 0.124 0.151 0.162 0.171 0.221 + 0.258 0.292 0.304 0.356 0.361 0.368 0.432 0.457 + 0.473 0.481 0.503 0.507 0.527 0.533 0.554 0.587 + 0.594 0.621 0.635 0.659 0.745 0.802 0.808 0.851 + 0.883 0.970 0.973 1.013 1.025 1.048 1.095 1.112 + 1.125 1.149 1.179 1.187 1.209 1.214 1.261 1.286 + 1.323 1.325 1.358 1.377 1.394 1.444 1.458 1.506 + 1.550 1.565 1.605 1.633 1.688 1.741 1.851 1.864 + 2.239 2.283 2.298 2.349 2.413 2.427 2.496 2.535 + 2.579 2.644 2.662 2.675 2.785 2.799 2.823 2.844 + 2.877 2.910 2.936 2.988 2.995 3.051 3.073 3.090 + 3.094 3.113 3.151 3.176 3.210 3.243 3.272 3.281 + 3.311 3.352 3.376 3.397 3.427 3.436 3.454 3.504 + 3.509 3.510 3.526 3.593 3.640 3.682 3.684 3.741 + 3.747 3.777 3.805 3.815 3.859 3.879 3.928 3.933 + 3.948 3.976 3.997 4.022 4.045 4.077 4.087 4.129 + 4.150 4.179 4.195 4.239 4.263 4.302 4.305 4.355 + 4.379 4.436 4.472 4.692 4.720 4.723 4.769 4.793 + 4.825 4.836 4.909 4.926 5.003 5.035 5.106 5.147 + 5.174 5.234 5.264 5.303 5.304 5.361 5.376 5.438 + 5.489 5.533 5.675 5.752 5.764 5.792 5.816 5.892 + 6.005 6.063 6.158 6.708 11.969 12.785 13.411 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325770 0.000000 + 2 C -0.120330 0.000000 + 3 N -0.427475 0.000000 + 4 H 0.101071 0.000000 + 5 H 0.104055 0.000000 + 6 H 0.103173 0.000000 + 7 H 0.109161 0.000000 + 8 H 0.109143 0.000000 + 9 H 0.175637 0.000000 + 10 H 0.171335 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6008 Y -0.1198 Z -1.0836 + Tot 1.2449 + Quadrupole Moments (Debye-Ang) + XX -22.1714 XY 0.0044 YY -19.3054 + XZ 2.9124 YZ -0.0008 ZZ -21.9650 + Octopole Moments (Debye-Ang^2) + XXX -2.9546 XXY 1.9087 XYY -2.8370 + YYY 0.0123 XXZ -6.5543 XYZ -0.4338 + YYZ -1.3185 XZZ -0.1105 YZZ 1.4381 + ZZZ -6.2409 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.2586 XXXY -5.3041 XXYY -35.8812 + XYYY -4.2662 YYYY -49.7724 XXXZ 27.9353 + XXYZ -0.6447 XYYZ 6.2351 YYYZ -4.6929 + XXZZ -42.0708 XYZZ -2.6205 YYZZ -20.3800 + XZZZ 20.2698 YZZZ -3.4262 ZZZZ -58.3728 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0028793 0.0059317 -0.0001716 0.0001652 -0.0003022 0.0006486 + 2 -0.0030507 0.0006277 -0.0004395 -0.0001115 0.0002787 -0.0003647 + 3 0.0015271 -0.0065783 0.0009265 -0.0001360 0.0000665 -0.0004310 + 7 8 9 10 + 1 -0.0037049 -0.0033260 -0.0025675 0.0004474 + 2 -0.0004624 0.0024533 0.0030563 -0.0019872 + 3 0.0041280 -0.0003897 0.0007612 0.0001258 + Max gradient component = 6.578E-03 + RMS gradient = 2.379E-03 + Gradient time: CPU 6.00 s wall 6.28 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1992682682 -0.1288423896 -0.4000906913 + 2 C 0.0388641361 0.3898285489 0.4420274974 + 3 N -1.2140406187 -0.3626971691 0.3328641887 + 4 H 2.1037098443 0.4590462200 -0.2404995987 + 5 H 0.9519558608 -0.0923199798 -1.4618062484 + 6 H 1.4252966479 -1.1655088044 -0.1432923285 + 7 H -0.2094839519 1.4287398368 0.2235214524 + 8 H 0.3198718864 0.4027775879 1.4965506034 + 9 H -1.7732339013 -0.0310142693 -0.4430136568 + 10 H -1.0382113187 -1.3516120485 0.1940965222 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150876073 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 159.852 160.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.964820 0.044998 0.064783 0.071057 0.080788 0.082750 + 0.083454 0.121037 0.139487 0.159999 0.161748 0.224361 + 0.303818 0.346246 0.347217 0.347266 0.347610 0.347986 + 0.364000 0.454161 0.458553 1.040150 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002567 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00069180 + Step Taken. Stepsize is 0.077467 + + Maximum Tolerance Cnvgd? + Gradient 0.005003 0.000300 NO + Displacement 0.033548 0.001200 NO + Energy change 0.000167 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.094675 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1878997083 -0.1248997531 -0.3990107529 + 2 C 0.0360865791 0.3915991254 0.4491527449 + 3 N -1.2126246262 -0.3632144847 0.3291301721 + 4 H 2.0949084303 0.4587234061 -0.2387871842 + 5 H 0.9392850452 -0.0847453279 -1.4602772403 + 6 H 1.4074839188 -1.1629898531 -0.1440593662 + 7 H -0.1905972703 1.4336395654 0.2199737033 + 8 H 0.3282824936 0.3979462222 1.5020514761 + 9 H -1.7543671685 -0.0460577497 -0.4630749563 + 10 H -1.0323602572 -1.3516036176 0.2052591441 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9559253986 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520798 + N ( 3) 2.519821 1.464045 + H ( 4) 1.090391 2.171754 3.455125 + H ( 5) 1.090737 2.165316 2.812515 1.767162 + H ( 6) 1.091260 2.156242 2.780021 1.763939 1.764724 + H ( 7) 2.170816 1.090760 2.070058 2.526749 2.530883 3.070646 + H ( 8) 2.150895 1.092710 2.080746 2.480964 3.062957 2.512146 + H ( 9) 2.944020 2.056557 1.010773 3.888706 2.872572 3.368473 + H ( 10) 2.607585 2.059082 1.012301 3.640641 2.875122 2.471930 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.727895 + H ( 9) 2.258636 2.897635 + H ( 10) 2.909701 2.567868 1.634752 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000018 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17775 function pairs ( 22255 Cartesian) + Smallest overlap matrix eigenvalue = 8.34E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0874472412 3.49E-02 + 2 -134.9338429668 1.34E-02 + 3 -135.0989836387 4.00E-03 + 4 -135.1213646457 2.88E-03 + 5 -135.1510727379 2.84E-04 + 6 -135.1513651730 5.91E-05 + 7 -135.1513801013 8.94E-06 + 8 -135.1513804663 3.05E-06 + 9 -135.1513805024 8.58E-07 + 10 -135.1513805059 1.61E-07 + 11 -135.1513805061 4.02E-08 + 12 -135.1513805062 7.49E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.08 s wall 26.69 s + SCF energy in the final basis set = -135.1513805062 + Total energy in the final basis set = -135.1513805062 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.982 -0.824 -0.694 -0.568 -0.507 + -0.489 -0.462 -0.423 -0.399 -0.300 + -- Virtual -- + 0.066 0.105 0.108 0.124 0.151 0.161 0.172 0.221 + 0.258 0.292 0.305 0.357 0.361 0.368 0.432 0.456 + 0.472 0.481 0.503 0.509 0.527 0.534 0.554 0.587 + 0.595 0.621 0.637 0.659 0.746 0.801 0.811 0.854 + 0.879 0.968 0.973 1.012 1.026 1.048 1.097 1.113 + 1.127 1.156 1.182 1.187 1.209 1.215 1.259 1.286 + 1.322 1.327 1.354 1.377 1.395 1.444 1.460 1.507 + 1.548 1.564 1.604 1.632 1.689 1.744 1.859 1.865 + 2.239 2.288 2.300 2.349 2.418 2.431 2.496 2.537 + 2.583 2.646 2.658 2.677 2.787 2.799 2.825 2.846 + 2.878 2.912 2.937 2.991 2.994 3.049 3.076 3.093 + 3.095 3.113 3.150 3.176 3.213 3.240 3.273 3.284 + 3.312 3.353 3.375 3.398 3.427 3.438 3.457 3.505 + 3.509 3.513 3.529 3.601 3.638 3.682 3.693 3.743 + 3.752 3.780 3.812 3.818 3.860 3.879 3.925 3.931 + 3.947 3.975 4.000 4.022 4.039 4.081 4.092 4.133 + 4.150 4.188 4.195 4.242 4.260 4.307 4.307 4.355 + 4.380 4.439 4.476 4.690 4.717 4.728 4.771 4.805 + 4.824 4.845 4.901 4.927 4.993 5.032 5.104 5.146 + 5.182 5.246 5.267 5.303 5.312 5.366 5.381 5.444 + 5.498 5.539 5.680 5.755 5.760 5.796 5.816 5.894 + 6.008 6.068 6.154 6.714 11.996 12.822 13.443 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.982 -0.824 -0.694 -0.568 -0.507 + -0.489 -0.462 -0.423 -0.399 -0.300 + -- Virtual -- + 0.066 0.105 0.108 0.124 0.151 0.161 0.172 0.221 + 0.258 0.292 0.305 0.357 0.361 0.368 0.432 0.456 + 0.472 0.481 0.503 0.509 0.527 0.534 0.554 0.587 + 0.595 0.621 0.637 0.659 0.746 0.801 0.811 0.854 + 0.879 0.968 0.973 1.012 1.026 1.048 1.097 1.113 + 1.127 1.156 1.182 1.187 1.209 1.215 1.259 1.286 + 1.322 1.327 1.354 1.377 1.395 1.444 1.460 1.507 + 1.548 1.564 1.604 1.632 1.689 1.744 1.859 1.865 + 2.239 2.288 2.300 2.349 2.418 2.431 2.496 2.537 + 2.583 2.646 2.658 2.677 2.787 2.799 2.825 2.846 + 2.878 2.912 2.937 2.991 2.994 3.049 3.076 3.093 + 3.095 3.113 3.150 3.176 3.213 3.240 3.273 3.284 + 3.312 3.353 3.375 3.398 3.427 3.438 3.457 3.505 + 3.509 3.513 3.529 3.601 3.638 3.682 3.693 3.743 + 3.752 3.780 3.812 3.818 3.860 3.879 3.925 3.931 + 3.947 3.975 4.000 4.022 4.039 4.081 4.092 4.133 + 4.150 4.188 4.195 4.242 4.260 4.307 4.307 4.355 + 4.380 4.439 4.476 4.690 4.717 4.728 4.771 4.805 + 4.824 4.845 4.901 4.927 4.993 5.032 5.104 5.146 + 5.182 5.246 5.267 5.303 5.312 5.366 5.381 5.444 + 5.498 5.539 5.680 5.755 5.760 5.796 5.816 5.894 + 6.008 6.068 6.154 6.714 11.996 12.822 13.443 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325193 0.000000 + 2 C -0.120611 0.000000 + 3 N -0.425456 0.000000 + 4 H 0.100124 0.000000 + 5 H 0.104044 0.000000 + 6 H 0.101878 0.000000 + 7 H 0.110134 0.000000 + 8 H 0.108825 0.000000 + 9 H 0.175058 0.000000 + 10 H 0.171197 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6238 Y -0.1337 Z -1.0760 + Tot 1.2510 + Quadrupole Moments (Debye-Ang) + XX -22.3266 XY 0.0824 YY -19.3038 + XZ 2.9514 YZ -0.0451 ZZ -21.8836 + Octopole Moments (Debye-Ang^2) + XXX -2.5671 XXY 1.8299 XYY -2.7703 + YYY -0.0411 XXZ -6.5792 XYZ -0.4092 + YYZ -1.3262 XZZ -0.1184 YZZ 1.3727 + ZZZ -6.2527 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.4849 XXXY -5.3837 XXYY -35.6939 + XYYY -4.3842 YYYY -49.7910 XXXZ 27.7154 + XXYZ -0.6384 XYYZ 6.1200 YYYZ -4.7953 + XXZZ -41.6412 XYZZ -2.6408 YYZZ -20.4092 + XZZZ 20.0208 YZZZ -3.4754 ZZZZ -58.4504 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003040 0.0040246 0.0004911 -0.0001880 -0.0000606 -0.0000690 + 2 -0.0015226 0.0001336 -0.0025857 0.0000447 0.0001697 0.0000375 + 3 0.0015974 -0.0046942 -0.0010233 0.0000402 -0.0000263 -0.0000027 + 7 8 9 10 + 1 -0.0012197 -0.0015469 -0.0015450 -0.0001905 + 2 0.0001705 0.0020502 0.0020222 -0.0005201 + 3 0.0023377 0.0002779 0.0014877 0.0000056 + Max gradient component = 4.694E-03 + RMS gradient = 1.570E-03 + Gradient time: CPU 5.98 s wall 6.58 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1878997083 -0.1248997531 -0.3990107529 + 2 C 0.0360865791 0.3915991254 0.4491527449 + 3 N -1.2126246262 -0.3632144847 0.3291301721 + 4 H 2.0949084303 0.4587234061 -0.2387871842 + 5 H 0.9392850452 -0.0847453279 -1.4602772403 + 6 H 1.4074839188 -1.1629898531 -0.1440593662 + 7 H -0.1905972703 1.4336395654 0.2199737033 + 8 H 0.3282824936 0.3979462222 1.5020514761 + 9 H -1.7543671685 -0.0460577497 -0.4630749563 + 10 H -1.0323602572 -1.3516036176 0.2052591441 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151380506 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 160.000 160.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.954570 0.030933 0.045014 0.071007 0.078943 0.082733 + 0.083457 0.109082 0.136480 0.159762 0.160000 0.165809 + 0.232758 0.329142 0.346260 0.347255 0.347473 0.347714 + 0.352269 0.364702 0.454211 0.465662 1.055662 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00065741 + Step Taken. Stepsize is 0.141495 + + Maximum Tolerance Cnvgd? + Gradient 0.002353 0.000300 NO + Displacement 0.075466 0.001200 NO + Energy change -0.000504 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.142405 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1753368554 -0.1203045601 -0.3980911473 + 2 C 0.0286185467 0.3918127823 0.4629880670 + 3 N -1.2175377370 -0.3559766169 0.3300457112 + 4 H 2.0865804633 0.4580327381 -0.2400043917 + 5 H 0.9208949493 -0.0724080454 -1.4575173337 + 6 H 1.3942825225 -1.1612002437 -0.1534697999 + 7 H -0.1717638129 1.4342667747 0.2113445001 + 8 H 0.3336306592 0.3851889503 1.5126389208 + 9 H -1.7189775079 -0.0669157768 -0.4978430658 + 10 H -1.0270680854 -1.3440984695 0.2302662797 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0861312357 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522723 + N ( 3) 2.512285 1.459373 + H ( 4) 1.090793 2.175728 3.450328 + H ( 5) 1.090605 2.167948 2.801551 1.767068 + H ( 6) 1.091440 2.157987 2.775568 1.763145 1.763549 + H ( 7) 2.145410 1.090957 2.076705 2.501373 2.499814 3.053202 + H ( 8) 2.148228 1.093089 2.086618 2.479899 3.062042 2.508430 + H ( 9) 2.896525 2.046392 1.010147 3.850237 2.808902 3.317897 + H ( 10) 2.596746 2.044999 1.011246 3.628173 2.874086 2.458382 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746240 + H ( 9) 2.269442 2.908545 + H ( 10) 2.907098 2.546844 1.624832 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000020 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.23E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0944543495 3.50E-02 + 2 -134.9342238874 1.34E-02 + 3 -135.0993816239 4.00E-03 + 4 -135.1218709065 2.87E-03 + 5 -135.1514773539 2.82E-04 + 6 -135.1517652600 5.91E-05 + 7 -135.1517802073 8.75E-06 + 8 -135.1517805614 2.96E-06 + 9 -135.1517805952 8.69E-07 + 10 -135.1517805988 1.53E-07 + 11 -135.1517805990 3.99E-08 + 12 -135.1517805990 7.55E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.50 s + SCF energy in the final basis set = -135.1517805990 + Total energy in the final basis set = -135.1517805990 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.507 + -0.488 -0.464 -0.422 -0.399 -0.302 + -- Virtual -- + 0.066 0.105 0.108 0.123 0.151 0.161 0.174 0.219 + 0.259 0.291 0.305 0.357 0.363 0.368 0.428 0.454 + 0.469 0.481 0.502 0.511 0.527 0.534 0.553 0.587 + 0.595 0.619 0.639 0.661 0.748 0.800 0.816 0.855 + 0.876 0.966 0.972 1.008 1.027 1.050 1.099 1.113 + 1.128 1.164 1.183 1.188 1.208 1.218 1.256 1.287 + 1.322 1.330 1.349 1.375 1.396 1.443 1.464 1.505 + 1.547 1.563 1.605 1.630 1.689 1.750 1.862 1.871 + 2.239 2.290 2.299 2.346 2.421 2.437 2.491 2.539 + 2.591 2.649 2.654 2.679 2.791 2.799 2.828 2.848 + 2.880 2.916 2.938 2.989 2.997 3.037 3.077 3.093 + 3.101 3.111 3.148 3.183 3.217 3.234 3.272 3.291 + 3.313 3.351 3.375 3.399 3.427 3.442 3.461 3.501 + 3.506 3.517 3.530 3.612 3.632 3.680 3.701 3.741 + 3.756 3.780 3.817 3.823 3.858 3.878 3.921 3.925 + 3.944 3.969 4.005 4.021 4.033 4.084 4.100 4.134 + 4.147 4.194 4.198 4.241 4.258 4.307 4.313 4.356 + 4.380 4.445 4.484 4.687 4.720 4.734 4.770 4.811 + 4.829 4.854 4.891 4.932 4.984 5.034 5.100 5.146 + 5.191 5.255 5.271 5.303 5.317 5.364 5.382 5.448 + 5.503 5.550 5.679 5.754 5.761 5.799 5.814 5.896 + 6.012 6.068 6.156 6.723 12.035 12.861 13.444 + + Beta MOs + -- Occupied -- +-14.717 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.507 + -0.488 -0.464 -0.422 -0.399 -0.302 + -- Virtual -- + 0.066 0.105 0.108 0.123 0.151 0.161 0.174 0.219 + 0.259 0.291 0.305 0.357 0.363 0.368 0.428 0.454 + 0.469 0.481 0.502 0.511 0.527 0.534 0.553 0.587 + 0.595 0.619 0.639 0.661 0.748 0.800 0.816 0.855 + 0.876 0.966 0.972 1.008 1.027 1.050 1.099 1.113 + 1.128 1.164 1.183 1.188 1.208 1.218 1.256 1.287 + 1.322 1.330 1.349 1.375 1.396 1.443 1.464 1.505 + 1.547 1.563 1.605 1.630 1.689 1.750 1.862 1.871 + 2.239 2.290 2.299 2.346 2.421 2.437 2.491 2.539 + 2.591 2.649 2.654 2.679 2.791 2.799 2.828 2.848 + 2.880 2.916 2.938 2.989 2.997 3.037 3.077 3.093 + 3.101 3.111 3.148 3.183 3.217 3.234 3.272 3.291 + 3.313 3.351 3.375 3.399 3.427 3.442 3.461 3.501 + 3.506 3.517 3.530 3.612 3.632 3.680 3.701 3.741 + 3.756 3.780 3.817 3.823 3.858 3.878 3.921 3.925 + 3.944 3.969 4.005 4.021 4.033 4.084 4.100 4.134 + 4.147 4.194 4.198 4.241 4.258 4.307 4.313 4.356 + 4.380 4.445 4.484 4.687 4.720 4.734 4.770 4.811 + 4.829 4.854 4.891 4.932 4.984 5.034 5.100 5.146 + 5.191 5.255 5.271 5.303 5.317 5.364 5.382 5.448 + 5.503 5.550 5.679 5.754 5.761 5.799 5.814 5.896 + 6.012 6.068 6.156 6.723 12.035 12.861 13.444 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326460 0.000000 + 2 C -0.122401 0.000000 + 3 N -0.418617 0.000000 + 4 H 0.099712 0.000000 + 5 H 0.104163 0.000000 + 6 H 0.100378 0.000000 + 7 H 0.111018 0.000000 + 8 H 0.109587 0.000000 + 9 H 0.173003 0.000000 + 10 H 0.169617 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6794 Y -0.1729 Z -1.0733 + Tot 1.2820 + Quadrupole Moments (Debye-Ang) + XX -22.6138 XY 0.1911 YY -19.3466 + XZ 3.0092 YZ -0.1344 ZZ -21.7436 + Octopole Moments (Debye-Ang^2) + XXX -1.5800 XXY 1.6581 XYY -2.6353 + YYY -0.1648 XXZ -6.6918 XYZ -0.3497 + YYZ -1.3901 XZZ -0.1270 YZZ 1.2239 + ZZZ -6.3539 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.8080 XXXY -5.2588 XXYY -35.5149 + XYYY -4.4128 YYYY -49.6774 XXXZ 27.7186 + XXYZ -0.6520 XYYZ 6.0239 YYYZ -4.9693 + XXZZ -41.2939 XYZZ -2.5559 YYZZ -20.4436 + XZZZ 20.0254 YZZZ -3.5623 ZZZZ -58.8364 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009865 -0.0016829 0.0018741 0.0000684 0.0002526 -0.0002861 + 2 0.0004656 -0.0012100 -0.0022498 -0.0000327 -0.0000565 0.0002009 + 3 0.0004703 0.0000356 -0.0013805 0.0000394 0.0000030 0.0001850 + 7 8 9 10 + 1 0.0010027 0.0003022 -0.0005563 0.0000119 + 2 0.0000853 0.0007226 0.0007672 0.0013074 + 3 -0.0010915 0.0006490 0.0017504 -0.0006606 + Max gradient component = 2.250E-03 + RMS gradient = 9.267E-04 + Gradient time: CPU 6.00 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1753368554 -0.1203045601 -0.3980911473 + 2 C 0.0286185467 0.3918127823 0.4629880670 + 3 N -1.2175377370 -0.3559766169 0.3300457112 + 4 H 2.0865804633 0.4580327381 -0.2400043917 + 5 H 0.9208949493 -0.0724080454 -1.4575173337 + 6 H 1.3942825225 -1.1612002437 -0.1534697999 + 7 H -0.1717638129 1.4342667747 0.2113445001 + 8 H 0.3336306592 0.3851889503 1.5126389208 + 9 H -1.7189775079 -0.0669157768 -0.4978430658 + 10 H -1.0270680854 -1.3440984695 0.2302662797 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151780599 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 160.000 160.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.941835 0.020456 0.045024 0.071203 0.079776 0.082892 + 0.083457 0.117582 0.137358 0.159928 0.160000 0.162602 + 0.166631 0.233576 0.330109 0.346288 0.347279 0.347642 + 0.347715 0.357618 0.369955 0.454726 0.475082 1.078103 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000059 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00013277 + Step Taken. Stepsize is 0.071168 + + Maximum Tolerance Cnvgd? + Gradient 0.001552 0.000300 NO + Displacement 0.040760 0.001200 NO + Energy change -0.000400 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.068441 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1721496167 -0.1197457831 -0.3978541210 + 2 C 0.0271592507 0.3925971642 0.4696084212 + 3 N -1.2219797844 -0.3511799877 0.3332302524 + 4 H 2.0839513605 0.4584318393 -0.2426311896 + 5 H 0.9110359177 -0.0676606045 -1.4555873901 + 6 H 1.3938178777 -1.1618727416 -0.1596195838 + 7 H -0.1683800715 1.4337749074 0.2097441081 + 8 H 0.3344840708 0.3808710479 1.5174825729 + 9 H -1.6978015417 -0.0756342112 -0.5152695363 + 10 H -1.0304398432 -1.3411840978 0.2412542068 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0594635036 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525120 + N ( 3) 2.513941 1.460189 + H ( 4) 1.090764 2.177616 3.451995 + H ( 5) 1.090730 2.167822 2.798215 1.767418 + H ( 6) 1.091751 2.163345 2.782539 1.763111 1.763494 + H ( 7) 2.140005 1.090787 2.076388 2.495783 2.488529 3.051930 + H ( 8) 2.149608 1.092074 2.088284 2.482872 3.061493 2.512950 + H ( 9) 2.872691 2.040763 1.011080 3.828996 2.773138 3.296136 + H ( 10) 2.598417 2.043688 1.012549 3.629352 2.875841 2.463712 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.752615 + H ( 9) 2.267838 2.910440 + H ( 10) 2.905949 2.541112 1.618430 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000021 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.20E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0910624427 3.49E-02 + 2 -134.9337034676 1.34E-02 + 3 -135.0993752470 4.00E-03 + 4 -135.1219553988 2.87E-03 + 5 -135.1515616023 2.86E-04 + 6 -135.1518583658 5.90E-05 + 7 -135.1518732759 8.72E-06 + 8 -135.1518736294 2.96E-06 + 9 -135.1518736633 8.79E-07 + 10 -135.1518736670 1.51E-07 + 11 -135.1518736672 3.98E-08 + 12 -135.1518736672 7.63E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 26.10 s + SCF energy in the final basis set = -135.1518736672 + Total energy in the final basis set = -135.1518736672 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.824 -0.694 -0.569 -0.507 + -0.488 -0.464 -0.422 -0.400 -0.303 + -- Virtual -- + 0.066 0.105 0.109 0.123 0.150 0.160 0.174 0.218 + 0.258 0.291 0.305 0.357 0.363 0.368 0.425 0.453 + 0.468 0.481 0.502 0.511 0.527 0.534 0.552 0.587 + 0.595 0.619 0.638 0.663 0.748 0.798 0.817 0.854 + 0.875 0.964 0.972 1.007 1.027 1.051 1.100 1.112 + 1.128 1.166 1.182 1.188 1.207 1.220 1.255 1.289 + 1.321 1.331 1.348 1.373 1.396 1.442 1.464 1.504 + 1.547 1.563 1.605 1.630 1.687 1.751 1.860 1.872 + 2.239 2.288 2.298 2.345 2.421 2.439 2.486 2.539 + 2.594 2.650 2.654 2.677 2.792 2.798 2.829 2.847 + 2.881 2.916 2.937 2.988 2.997 3.029 3.075 3.095 + 3.103 3.111 3.147 3.189 3.217 3.232 3.273 3.294 + 3.312 3.348 3.374 3.399 3.427 3.442 3.462 3.498 + 3.505 3.516 3.528 3.617 3.627 3.676 3.701 3.740 + 3.758 3.779 3.817 3.823 3.857 3.875 3.921 3.921 + 3.940 3.966 4.007 4.018 4.033 4.083 4.100 4.132 + 4.143 4.193 4.200 4.239 4.256 4.305 4.313 4.356 + 4.380 4.449 4.486 4.685 4.721 4.736 4.768 4.810 + 4.834 4.853 4.888 4.934 4.981 5.037 5.097 5.144 + 5.193 5.256 5.271 5.303 5.315 5.360 5.378 5.448 + 5.503 5.555 5.668 5.748 5.760 5.799 5.813 5.892 + 6.009 6.062 6.152 6.728 12.043 12.837 13.430 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.824 -0.694 -0.569 -0.507 + -0.488 -0.464 -0.422 -0.400 -0.303 + -- Virtual -- + 0.066 0.105 0.109 0.123 0.150 0.160 0.174 0.218 + 0.258 0.291 0.305 0.357 0.363 0.368 0.425 0.453 + 0.468 0.481 0.502 0.511 0.527 0.534 0.552 0.587 + 0.595 0.619 0.638 0.663 0.748 0.798 0.817 0.854 + 0.875 0.964 0.972 1.007 1.027 1.051 1.100 1.112 + 1.128 1.166 1.182 1.188 1.207 1.220 1.255 1.289 + 1.321 1.331 1.348 1.373 1.396 1.442 1.464 1.504 + 1.547 1.563 1.605 1.630 1.687 1.751 1.860 1.872 + 2.239 2.288 2.298 2.345 2.421 2.439 2.486 2.539 + 2.594 2.650 2.654 2.677 2.792 2.798 2.829 2.847 + 2.881 2.916 2.937 2.988 2.997 3.029 3.075 3.095 + 3.103 3.111 3.147 3.189 3.217 3.232 3.273 3.294 + 3.312 3.348 3.374 3.399 3.427 3.442 3.462 3.498 + 3.505 3.516 3.528 3.617 3.627 3.676 3.701 3.740 + 3.758 3.779 3.817 3.823 3.857 3.875 3.921 3.921 + 3.940 3.966 4.007 4.018 4.033 4.083 4.100 4.132 + 4.143 4.193 4.200 4.239 4.256 4.305 4.313 4.356 + 4.380 4.449 4.486 4.685 4.721 4.736 4.768 4.810 + 4.834 4.853 4.888 4.934 4.981 5.037 5.097 5.144 + 5.193 5.256 5.271 5.303 5.315 5.360 5.378 5.448 + 5.503 5.555 5.668 5.748 5.760 5.799 5.813 5.892 + 6.009 6.062 6.152 6.728 12.043 12.837 13.430 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327281 0.000000 + 2 C -0.123995 0.000000 + 3 N -0.415282 0.000000 + 4 H 0.099894 0.000000 + 5 H 0.104075 0.000000 + 6 H 0.100434 0.000000 + 7 H 0.111666 0.000000 + 8 H 0.110709 0.000000 + 9 H 0.171366 0.000000 + 10 H 0.168414 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7218 Y -0.1934 Z -1.0759 + Tot 1.3099 + Quadrupole Moments (Debye-Ang) + XX -22.7757 XY 0.2396 YY -19.3610 + XZ 3.0342 YZ -0.1632 ZZ -21.6788 + Octopole Moments (Debye-Ang^2) + XXX -0.9893 XXY 1.5469 XYY -2.5852 + YYY -0.2290 XXZ -6.7508 XYZ -0.3213 + YYZ -1.4312 XZZ -0.1378 YZZ 1.1592 + ZZZ -6.4298 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.6614 XXXY -5.1350 XXYY -35.4486 + XYYY -4.3985 YYYY -49.6349 XXXZ 27.7939 + XXYZ -0.6723 XYYZ 6.0026 YYYZ -5.0447 + XXZZ -41.2688 XYZZ -2.4961 YYZZ -20.4691 + XZZZ 20.1497 YZZZ -3.6152 ZZZZ -59.0846 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004516 -0.0027946 0.0016032 0.0000728 0.0001273 -0.0000630 + 2 0.0006370 -0.0002641 -0.0013279 -0.0000896 -0.0000694 -0.0000005 + 3 -0.0001150 0.0022435 0.0000125 0.0000989 -0.0000199 0.0000571 + 7 8 9 10 + 1 0.0011878 0.0005829 -0.0001997 -0.0000651 + 2 -0.0001956 0.0002025 0.0003146 0.0007931 + 3 -0.0022214 0.0002490 0.0011914 -0.0014961 + Max gradient component = 2.795E-03 + RMS gradient = 9.862E-04 + Gradient time: CPU 6.05 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1721496167 -0.1197457831 -0.3978541210 + 2 C 0.0271592507 0.3925971642 0.4696084212 + 3 N -1.2219797844 -0.3511799877 0.3332302524 + 4 H 2.0839513605 0.4584318393 -0.2426311896 + 5 H 0.9110359177 -0.0676606045 -1.4555873901 + 6 H 1.3938178777 -1.1618727416 -0.1596195838 + 7 H -0.1683800715 1.4337749074 0.2097441081 + 8 H 0.3344840708 0.3808710479 1.5174825729 + 9 H -1.6978015417 -0.0756342112 -0.5152695363 + 10 H -1.0304398432 -1.3411840978 0.2412542068 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151873667 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 160.000 160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014199 0.045103 0.071043 0.079955 0.082577 0.083457 + 0.113545 0.137027 0.159121 0.159975 0.160000 0.162567 + 0.165561 0.232469 0.327198 0.346055 0.347252 0.347444 + 0.347774 0.349240 0.368239 0.455153 0.458222 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00007099 + Step Taken. Stepsize is 0.056852 + + Maximum Tolerance Cnvgd? + Gradient 0.001163 0.000300 NO + Displacement 0.030128 0.001200 NO + Energy change -0.000093 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.051840 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1704507869 -0.1204213240 -0.3978021985 + 2 C 0.0278964936 0.3934411413 0.4738225554 + 3 N -1.2258967596 -0.3468391884 0.3369304508 + 4 H 2.0823752419 0.4584873784 -0.2465825099 + 5 H 0.9029223068 -0.0656141953 -1.4539069782 + 6 H 1.3935809158 -1.1630074120 -0.1632312798 + 7 H -0.1691325301 1.4333422729 0.2112139499 + 8 H 0.3334128082 0.3784395680 1.5211449421 + 9 H -1.6803200346 -0.0816733589 -0.5281783026 + 10 H -1.0312923756 -1.3377573492 0.2469471114 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0246114638 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.526176 + N ( 3) 2.516660 1.462447 + H ( 4) 1.090692 2.178095 3.454519 + H ( 5) 1.090840 2.166228 2.796079 1.767321 + H ( 6) 1.091694 2.166440 2.788899 1.763698 1.763763 + H ( 7) 2.139992 1.090494 2.074030 2.495838 2.483707 3.053410 + H ( 8) 2.152174 1.091077 2.088023 2.487999 3.061447 2.517367 + H ( 9) 2.854014 2.036601 1.012535 3.811685 2.744152 3.278923 + H ( 10) 2.597168 2.042156 1.013847 3.628359 2.872706 2.465521 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.755361 + H ( 9) 2.263992 2.909734 + H ( 10) 2.902342 2.536007 1.612391 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000022 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.19E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0873865034 3.49E-02 + 2 -134.9331267386 1.34E-02 + 3 -135.0993131717 4.00E-03 + 4 -135.1219769002 2.87E-03 + 5 -135.1515913285 2.91E-04 + 6 -135.1518994155 5.89E-05 + 7 -135.1519142838 8.75E-06 + 8 -135.1519146399 3.02E-06 + 9 -135.1519146751 8.85E-07 + 10 -135.1519146788 1.50E-07 + 11 -135.1519146791 3.96E-08 + 12 -135.1519146791 7.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 26.04 s + SCF energy in the final basis set = -135.1519146791 + Total energy in the final basis set = -135.1519146791 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.569 -0.506 + -0.487 -0.465 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.123 0.150 0.160 0.175 0.217 + 0.258 0.291 0.304 0.356 0.364 0.368 0.423 0.452 + 0.468 0.482 0.501 0.511 0.527 0.534 0.551 0.587 + 0.596 0.618 0.637 0.664 0.748 0.795 0.818 0.853 + 0.875 0.964 0.972 1.006 1.027 1.051 1.100 1.111 + 1.128 1.167 1.181 1.188 1.207 1.221 1.255 1.292 + 1.321 1.332 1.347 1.371 1.396 1.441 1.463 1.502 + 1.547 1.563 1.606 1.629 1.685 1.752 1.858 1.872 + 2.239 2.286 2.298 2.343 2.421 2.440 2.482 2.539 + 2.597 2.650 2.656 2.675 2.792 2.797 2.830 2.846 + 2.883 2.916 2.937 2.986 2.996 3.022 3.073 3.095 + 3.104 3.112 3.146 3.195 3.217 3.231 3.274 3.296 + 3.312 3.346 3.374 3.400 3.428 3.441 3.462 3.495 + 3.505 3.514 3.526 3.619 3.623 3.672 3.700 3.741 + 3.759 3.778 3.816 3.821 3.856 3.873 3.918 3.922 + 3.938 3.965 4.007 4.017 4.035 4.080 4.098 4.131 + 4.140 4.193 4.200 4.236 4.254 4.302 4.313 4.357 + 4.381 4.454 4.489 4.685 4.721 4.737 4.767 4.809 + 4.836 4.852 4.888 4.937 4.982 5.040 5.095 5.142 + 5.192 5.255 5.270 5.301 5.313 5.356 5.375 5.447 + 5.503 5.560 5.655 5.742 5.761 5.798 5.812 5.887 + 6.004 6.056 6.148 6.732 12.046 12.799 13.423 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.569 -0.506 + -0.487 -0.465 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.123 0.150 0.160 0.175 0.217 + 0.258 0.291 0.304 0.356 0.364 0.368 0.423 0.452 + 0.468 0.482 0.501 0.511 0.527 0.534 0.551 0.587 + 0.596 0.618 0.637 0.664 0.748 0.795 0.818 0.853 + 0.875 0.964 0.972 1.006 1.027 1.051 1.100 1.111 + 1.128 1.167 1.181 1.188 1.207 1.221 1.255 1.292 + 1.321 1.332 1.347 1.371 1.396 1.441 1.463 1.502 + 1.547 1.563 1.606 1.629 1.685 1.752 1.858 1.872 + 2.239 2.286 2.298 2.343 2.421 2.440 2.482 2.539 + 2.597 2.650 2.656 2.675 2.792 2.797 2.830 2.846 + 2.883 2.916 2.937 2.986 2.996 3.022 3.073 3.095 + 3.104 3.112 3.146 3.195 3.217 3.231 3.274 3.296 + 3.312 3.346 3.374 3.400 3.428 3.441 3.462 3.495 + 3.505 3.514 3.526 3.619 3.623 3.672 3.700 3.741 + 3.759 3.778 3.816 3.821 3.856 3.873 3.918 3.922 + 3.938 3.965 4.007 4.017 4.035 4.080 4.098 4.131 + 4.140 4.193 4.200 4.236 4.254 4.302 4.313 4.357 + 4.381 4.454 4.489 4.685 4.721 4.737 4.767 4.809 + 4.836 4.852 4.888 4.937 4.982 5.040 5.095 5.142 + 5.192 5.255 5.270 5.301 5.313 5.356 5.375 5.447 + 5.503 5.560 5.655 5.742 5.761 5.798 5.812 5.887 + 6.004 6.056 6.148 6.732 12.046 12.799 13.423 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327731 0.000000 + 2 C -0.125550 0.000000 + 3 N -0.412466 0.000000 + 4 H 0.100221 0.000000 + 5 H 0.104009 0.000000 + 6 H 0.100805 0.000000 + 7 H 0.112169 0.000000 + 8 H 0.111783 0.000000 + 9 H 0.169768 0.000000 + 10 H 0.166991 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7658 Y -0.2065 Z -1.0832 + Tot 1.3425 + Quadrupole Moments (Debye-Ang) + XX -22.9077 XY 0.2614 YY -19.3756 + XZ 3.0483 YZ -0.1716 ZZ -21.6330 + Octopole Moments (Debye-Ang^2) + XXX -0.4931 XXY 1.4815 XYY -2.5364 + YYY -0.2606 XXZ -6.8029 XYZ -0.3147 + YYZ -1.4688 XZZ -0.1444 YZZ 1.1206 + ZZZ -6.4995 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.4102 XXXY -5.0173 XXYY -35.4150 + XYYY -4.3957 YYYY -49.6189 XXXZ 27.8466 + XXYZ -0.6909 XYYZ 6.0036 YYYZ -5.0863 + XXZZ -41.2843 XYZZ -2.4435 YYZZ -20.4881 + XZZZ 20.2652 YZZZ -3.6612 ZZZZ -59.2766 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001532 -0.0019975 0.0006432 0.0000228 -0.0000338 0.0000314 + 2 0.0002415 0.0005208 -0.0005077 -0.0000404 0.0000164 -0.0000409 + 3 -0.0003575 0.0030598 0.0020211 0.0001101 -0.0000108 -0.0000700 + 7 8 9 10 + 1 0.0007343 0.0003249 0.0000457 0.0000756 + 2 -0.0005473 -0.0000731 0.0000594 0.0003713 + 3 -0.0026331 -0.0000994 0.0002739 -0.0022940 + Max gradient component = 3.060E-03 + RMS gradient = 1.033E-03 + Gradient time: CPU 5.96 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1704507869 -0.1204213240 -0.3978021985 + 2 C 0.0278964936 0.3934411413 0.4738225554 + 3 N -1.2258967596 -0.3468391884 0.3369304508 + 4 H 2.0823752419 0.4584873784 -0.2465825099 + 5 H 0.9029223068 -0.0656141953 -1.4539069782 + 6 H 1.3935809158 -1.1630074120 -0.1632312798 + 7 H -0.1691325301 1.4333422729 0.2112139499 + 8 H 0.3334128082 0.3784395680 1.5211449421 + 9 H -1.6803200346 -0.0816733589 -0.5281783026 + 10 H -1.0312923756 -1.3377573492 0.2469471114 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151914679 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 160.000 160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015522 0.045142 0.068286 0.076943 0.082355 0.083457 + 0.098974 0.136853 0.159854 0.159965 0.160410 0.163403 + 0.164895 0.231090 0.327883 0.342325 0.346919 0.347289 + 0.347776 0.347803 0.366893 0.454961 0.455972 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000924 + Step Taken. Stepsize is 0.011152 + + Maximum Tolerance Cnvgd? + Gradient 0.000632 0.000300 NO + Displacement 0.007259 0.001200 NO + Energy change -0.000041 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007917 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1707045371 -0.1208581995 -0.3977755060 + 2 C 0.0290248501 0.3938489355 0.4735660871 + 3 N -1.2264618340 -0.3464053825 0.3377610511 + 4 H 2.0826172219 0.4584339234 -0.2482079035 + 5 H 0.9023934201 -0.0666014077 -1.4537228334 + 6 H 1.3936980619 -1.1631893439 -0.1624148922 + 7 H -0.1702693517 1.4338676946 0.2131225405 + 8 H 0.3326280062 0.3786761459 1.5213718059 + 9 H -1.6795701877 -0.0821125088 -0.5287600398 + 10 H -1.0307678707 -1.3372623241 0.2454174309 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0086727133 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525645 + N ( 3) 2.517597 1.463785 + H ( 4) 1.090658 2.177698 3.455594 + H ( 5) 1.090853 2.165463 2.796378 1.766878 + H ( 6) 1.091593 2.165912 2.789722 1.763982 1.763905 + H ( 7) 2.142097 1.090499 2.073753 2.497958 2.486038 3.054788 + H ( 8) 2.152913 1.091010 2.087448 2.490027 3.061714 2.517609 + H ( 9) 2.853546 2.037276 1.012925 3.811162 2.742687 3.278401 + H ( 10) 2.596116 2.042537 1.014210 3.627859 2.870326 2.464683 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.754381 + H ( 9) 2.264194 2.909348 + H ( 10) 2.901838 2.536011 1.611116 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000022 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.20E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0860888869 3.49E-02 + 2 -134.9329775177 1.34E-02 + 3 -135.0992852756 4.01E-03 + 4 -135.1219653136 2.87E-03 + 5 -135.1515940722 2.93E-04 + 6 -135.1519053183 5.89E-05 + 7 -135.1519201960 8.79E-06 + 8 -135.1519205543 3.05E-06 + 9 -135.1519205902 8.85E-07 + 10 -135.1519205939 1.50E-07 + 11 -135.1519205942 3.96E-08 + 12 -135.1519205942 7.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.48 s wall 25.58 s + SCF energy in the final basis set = -135.1519205942 + Total energy in the final basis set = -135.1519205942 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.525 -0.985 -0.824 -0.694 -0.568 -0.506 + -0.487 -0.465 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.123 0.150 0.160 0.175 0.217 + 0.258 0.291 0.304 0.356 0.364 0.367 0.423 0.452 + 0.468 0.482 0.501 0.511 0.527 0.534 0.551 0.587 + 0.596 0.618 0.636 0.664 0.748 0.794 0.817 0.853 + 0.875 0.964 0.972 1.006 1.027 1.051 1.100 1.111 + 1.127 1.167 1.180 1.188 1.207 1.220 1.255 1.292 + 1.321 1.332 1.347 1.371 1.396 1.440 1.463 1.502 + 1.547 1.563 1.606 1.630 1.684 1.752 1.858 1.872 + 2.239 2.286 2.298 2.343 2.421 2.440 2.481 2.539 + 2.597 2.650 2.656 2.675 2.792 2.796 2.829 2.845 + 2.883 2.915 2.937 2.985 2.995 3.022 3.073 3.095 + 3.103 3.112 3.146 3.196 3.217 3.232 3.275 3.296 + 3.312 3.346 3.373 3.401 3.428 3.440 3.461 3.495 + 3.506 3.512 3.526 3.619 3.622 3.671 3.700 3.741 + 3.759 3.778 3.815 3.821 3.856 3.872 3.918 3.923 + 3.938 3.966 4.008 4.017 4.035 4.080 4.098 4.130 + 4.139 4.193 4.199 4.236 4.255 4.302 4.313 4.357 + 4.381 4.454 4.489 4.684 4.720 4.737 4.767 4.810 + 4.835 4.851 4.888 4.938 4.983 5.041 5.094 5.141 + 5.191 5.254 5.269 5.301 5.312 5.355 5.374 5.447 + 5.503 5.560 5.651 5.741 5.762 5.797 5.813 5.886 + 6.002 6.054 6.146 6.732 12.043 12.783 13.424 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.525 -0.985 -0.824 -0.694 -0.568 -0.506 + -0.487 -0.465 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.123 0.150 0.160 0.175 0.217 + 0.258 0.291 0.304 0.356 0.364 0.367 0.423 0.452 + 0.468 0.482 0.501 0.511 0.527 0.534 0.551 0.587 + 0.596 0.618 0.636 0.664 0.748 0.794 0.817 0.853 + 0.875 0.964 0.972 1.006 1.027 1.051 1.100 1.111 + 1.127 1.167 1.180 1.188 1.207 1.220 1.255 1.292 + 1.321 1.332 1.347 1.371 1.396 1.440 1.463 1.502 + 1.547 1.563 1.606 1.630 1.684 1.752 1.858 1.872 + 2.239 2.286 2.298 2.343 2.421 2.440 2.481 2.539 + 2.597 2.650 2.656 2.675 2.792 2.796 2.829 2.845 + 2.883 2.915 2.937 2.985 2.995 3.022 3.073 3.095 + 3.103 3.112 3.146 3.196 3.217 3.232 3.275 3.296 + 3.312 3.346 3.373 3.401 3.428 3.440 3.461 3.495 + 3.506 3.512 3.526 3.619 3.622 3.671 3.700 3.741 + 3.759 3.778 3.815 3.821 3.856 3.872 3.918 3.923 + 3.938 3.966 4.008 4.017 4.035 4.080 4.098 4.130 + 4.139 4.193 4.199 4.236 4.255 4.302 4.313 4.357 + 4.381 4.454 4.489 4.684 4.720 4.737 4.767 4.810 + 4.835 4.851 4.888 4.938 4.983 5.041 5.094 5.141 + 5.191 5.254 5.269 5.301 5.312 5.355 5.374 5.447 + 5.503 5.560 5.651 5.741 5.762 5.797 5.813 5.886 + 6.002 6.054 6.146 6.732 12.043 12.783 13.424 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327679 0.000000 + 2 C -0.125769 0.000000 + 3 N -0.412301 0.000000 + 4 H 0.100330 0.000000 + 5 H 0.104034 0.000000 + 6 H 0.100989 0.000000 + 7 H 0.112255 0.000000 + 8 H 0.111981 0.000000 + 9 H 0.169501 0.000000 + 10 H 0.166661 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7742 Y -0.2055 Z -1.0872 + Tot 1.3505 + Quadrupole Moments (Debye-Ang) + XX -22.9167 XY 0.2566 YY -19.3770 + XZ 3.0487 YZ -0.1633 ZZ -21.6334 + Octopole Moments (Debye-Ang^2) + XXX -0.4487 XXY 1.4835 XYY -2.5290 + YYY -0.2541 XXZ -6.8182 XYZ -0.3244 + YYZ -1.4742 XZZ -0.1411 YZZ 1.1239 + ZZZ -6.5119 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.5079 XXXY -5.0078 XXYY -35.4275 + XYYY -4.4079 YYYY -49.6351 XXXZ 27.8515 + XXYZ -0.6913 XYYZ 6.0125 YYYZ -5.0787 + XXZZ -41.3040 XYZZ -2.4429 YYZZ -20.4920 + XZZZ 20.2794 YZZZ -3.6654 ZZZZ -59.2846 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001873 -0.0009597 0.0001387 -0.0000036 -0.0000413 0.0000064 + 2 0.0000302 0.0006841 -0.0003774 -0.0000059 0.0000668 -0.0000135 + 3 -0.0001949 0.0026033 0.0025346 0.0000597 0.0000001 -0.0000810 + 7 8 9 10 + 1 0.0004795 0.0001065 -0.0000185 0.0001047 + 2 -0.0005333 -0.0000152 -0.0000400 0.0002042 + 3 -0.0024009 -0.0000791 0.0000308 -0.0024726 + Max gradient component = 2.603E-03 + RMS gradient = 9.541E-04 + Gradient time: CPU 5.97 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1707045371 -0.1208581995 -0.3977755060 + 2 C 0.0290248501 0.3938489355 0.4735660871 + 3 N -1.2264618340 -0.3464053825 0.3377610511 + 4 H 2.0826172219 0.4584339234 -0.2482079035 + 5 H 0.9023934201 -0.0666014077 -1.4537228334 + 6 H 1.3936980619 -1.1631893439 -0.1624148922 + 7 H -0.1702693517 1.4338676946 0.2131225405 + 8 H 0.3326280062 0.3786761459 1.5213718059 + 9 H -1.6795701877 -0.0821125088 -0.5287600398 + 10 H -1.0307678707 -1.3372623241 0.2454174309 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151920594 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 160.000 160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016093 0.037160 0.059066 0.075695 0.082559 0.083459 + 0.097349 0.137048 0.159857 0.159990 0.161500 0.162407 + 0.164585 0.231951 0.328768 0.345819 0.347233 0.347608 + 0.347768 0.350032 0.356171 0.455368 0.459564 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000195 + Step Taken. Stepsize is 0.006668 + + Maximum Tolerance Cnvgd? + Gradient 0.000191 0.000300 YES + Displacement 0.002641 0.001200 NO + Energy change -0.000006 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006419 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1706217013 -0.1210385194 -0.3977281741 + 2 C 0.0294603154 0.3939760763 0.4731338678 + 3 N -1.2263999081 -0.3465307934 0.3378764610 + 4 H 2.0825042878 0.4585890482 -0.2492871962 + 5 H 0.9023610396 -0.0679276249 -1.4537571658 + 6 H 1.3936859052 -1.1630295388 -0.1611555007 + 7 H -0.1707068457 1.4343005047 0.2144637420 + 8 H 0.3321842414 0.3786872913 1.5212782365 + 9 H -1.6798961003 -0.0815405723 -0.5282937726 + 10 H -1.0298177836 -1.3370883389 0.2438272426 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0104591356 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525087 + N ( 3) 2.517474 1.464182 + H ( 4) 1.090657 2.177397 3.455695 + H ( 5) 1.090863 2.165230 2.796282 1.766552 + H ( 6) 1.091545 2.165110 2.789364 1.764054 1.763935 + H ( 7) 2.143133 1.090528 2.073904 2.498807 2.488197 3.055248 + H ( 8) 2.152972 1.091092 2.086999 2.490965 3.061928 2.516796 + H ( 9) 2.853780 2.037369 1.012980 3.811199 2.743122 3.278920 + H ( 10) 2.594668 2.042360 1.014246 3.626867 2.868079 2.463266 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.753563 + H ( 9) 2.264313 2.908784 + H ( 10) 2.901643 2.535905 1.610954 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000022 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.19E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0862136992 3.49E-02 + 2 -134.9329699941 1.34E-02 + 3 -135.0992784563 4.01E-03 + 4 -135.1219637883 2.87E-03 + 5 -135.1515949647 2.93E-04 + 6 -135.1519064713 5.90E-05 + 7 -135.1519213620 8.80E-06 + 8 -135.1519217211 3.06E-06 + 9 -135.1519217573 8.84E-07 + 10 -135.1519217610 1.50E-07 + 11 -135.1519217612 3.96E-08 + 12 -135.1519217613 7.65E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 26.74 s + SCF energy in the final basis set = -135.1519217613 + Total energy in the final basis set = -135.1519217613 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.525 -0.985 -0.824 -0.694 -0.568 -0.506 + -0.487 -0.465 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.123 0.150 0.160 0.175 0.217 + 0.258 0.291 0.304 0.356 0.364 0.367 0.422 0.452 + 0.468 0.482 0.501 0.511 0.527 0.534 0.551 0.587 + 0.596 0.618 0.636 0.664 0.748 0.794 0.817 0.853 + 0.875 0.964 0.972 1.006 1.027 1.051 1.100 1.111 + 1.127 1.167 1.181 1.188 1.207 1.220 1.255 1.292 + 1.320 1.332 1.347 1.371 1.396 1.441 1.462 1.502 + 1.547 1.563 1.606 1.630 1.684 1.752 1.858 1.871 + 2.239 2.285 2.298 2.344 2.421 2.440 2.481 2.539 + 2.597 2.650 2.656 2.675 2.791 2.796 2.829 2.845 + 2.883 2.915 2.937 2.985 2.995 3.022 3.073 3.095 + 3.103 3.112 3.146 3.196 3.217 3.232 3.275 3.296 + 3.312 3.346 3.373 3.401 3.429 3.440 3.461 3.495 + 3.506 3.512 3.526 3.619 3.622 3.671 3.700 3.741 + 3.759 3.778 3.815 3.820 3.856 3.872 3.918 3.923 + 3.938 3.966 4.008 4.017 4.036 4.080 4.097 4.131 + 4.139 4.193 4.199 4.236 4.255 4.302 4.313 4.357 + 4.382 4.455 4.490 4.684 4.720 4.736 4.767 4.810 + 4.835 4.850 4.889 4.938 4.983 5.041 5.094 5.142 + 5.191 5.253 5.269 5.301 5.312 5.355 5.374 5.446 + 5.503 5.560 5.650 5.741 5.762 5.797 5.813 5.886 + 6.002 6.054 6.146 6.733 12.043 12.778 13.426 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.525 -0.985 -0.824 -0.694 -0.568 -0.506 + -0.487 -0.465 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.123 0.150 0.160 0.175 0.217 + 0.258 0.291 0.304 0.356 0.364 0.367 0.422 0.452 + 0.468 0.482 0.501 0.511 0.527 0.534 0.551 0.587 + 0.596 0.618 0.636 0.664 0.748 0.794 0.817 0.853 + 0.875 0.964 0.972 1.006 1.027 1.051 1.100 1.111 + 1.127 1.167 1.181 1.188 1.207 1.220 1.255 1.292 + 1.320 1.332 1.347 1.371 1.396 1.441 1.462 1.502 + 1.547 1.563 1.606 1.630 1.684 1.752 1.858 1.871 + 2.239 2.285 2.298 2.344 2.421 2.440 2.481 2.539 + 2.597 2.650 2.656 2.675 2.791 2.796 2.829 2.845 + 2.883 2.915 2.937 2.985 2.995 3.022 3.073 3.095 + 3.103 3.112 3.146 3.196 3.217 3.232 3.275 3.296 + 3.312 3.346 3.373 3.401 3.429 3.440 3.461 3.495 + 3.506 3.512 3.526 3.619 3.622 3.671 3.700 3.741 + 3.759 3.778 3.815 3.820 3.856 3.872 3.918 3.923 + 3.938 3.966 4.008 4.017 4.036 4.080 4.097 4.131 + 4.139 4.193 4.199 4.236 4.255 4.302 4.313 4.357 + 4.382 4.455 4.490 4.684 4.720 4.736 4.767 4.810 + 4.835 4.850 4.889 4.938 4.983 5.041 5.094 5.142 + 5.191 5.253 5.269 5.301 5.312 5.355 5.374 5.446 + 5.503 5.560 5.650 5.741 5.762 5.797 5.813 5.886 + 6.002 6.054 6.146 6.733 12.043 12.778 13.426 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327633 0.000000 + 2 C -0.125793 0.000000 + 3 N -0.412297 0.000000 + 4 H 0.100346 0.000000 + 5 H 0.104061 0.000000 + 6 H 0.101046 0.000000 + 7 H 0.112251 0.000000 + 8 H 0.111973 0.000000 + 9 H 0.169464 0.000000 + 10 H 0.166581 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7764 Y -0.2035 Z -1.0893 + Tot 1.3531 + Quadrupole Moments (Debye-Ang) + XX -22.9151 XY 0.2502 YY -19.3771 + XZ 3.0473 YZ -0.1579 ZZ -21.6363 + Octopole Moments (Debye-Ang^2) + XXX -0.4483 XXY 1.4946 XYY -2.5248 + YYY -0.2450 XXZ -6.8232 XYZ -0.3315 + YYZ -1.4745 XZZ -0.1378 YZZ 1.1281 + ZZZ -6.5145 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.4684 XXXY -5.0173 XXYY -35.4310 + XYYY -4.4137 YYYY -49.6451 XXXZ 27.8379 + XXYZ -0.6913 XYYZ 6.0169 YYYZ -5.0712 + XXZZ -41.3019 XYZZ -2.4470 YYZZ -20.4927 + XZZZ 20.2707 YZZZ -3.6650 ZZZZ -59.2747 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000462 -0.0005181 -0.0000222 -0.0000083 -0.0000102 -0.0000216 + 2 -0.0000221 0.0006282 -0.0004272 0.0000113 0.0000798 0.0000106 + 3 -0.0000436 0.0021695 0.0026494 0.0000228 -0.0000043 -0.0000676 + 7 8 9 10 + 1 0.0004021 -0.0000024 -0.0000115 0.0001461 + 2 -0.0004915 0.0000310 -0.0000290 0.0002090 + 3 -0.0022311 -0.0000201 0.0000064 -0.0024814 + Max gradient component = 2.649E-03 + RMS gradient = 8.980E-04 + Gradient time: CPU 6.06 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1706217013 -0.1210385194 -0.3977281741 + 2 C 0.0294603154 0.3939760763 0.4731338678 + 3 N -1.2263999081 -0.3465307934 0.3378764610 + 4 H 2.0825042878 0.4585890482 -0.2492871962 + 5 H 0.9023610396 -0.0679276249 -1.4537571658 + 6 H 1.3936859052 -1.1630295388 -0.1611555007 + 7 H -0.1707068457 1.4343005047 0.2144637420 + 8 H 0.3321842414 0.3786872913 1.5212782365 + 9 H -1.6798961003 -0.0815405723 -0.5282937726 + 10 H -1.0298177836 -1.3370883389 0.2438272426 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151921761 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 160.000 160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016173 0.023172 0.067706 0.076913 0.082602 0.083461 + 0.108983 0.137140 0.158448 0.159864 0.161539 0.163206 + 0.164649 0.232357 0.326248 0.346013 0.347202 0.347506 + 0.347785 0.349826 0.354745 0.455146 0.458152 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.004046 + + Maximum Tolerance Cnvgd? + Gradient 0.000074 0.000300 YES + Displacement 0.002443 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003928 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1705273485 -0.1210502936 -0.3976569383 + 2 C 0.0295159870 0.3939611570 0.4730962218 + 3 N -1.2264592586 -0.3465519495 0.3377426450 + 4 H 2.0822850505 0.4590004436 -0.2500560109 + 5 H 0.9020971520 -0.0689200888 -1.4537039548 + 6 H 1.3940920704 -1.1627554238 -0.1602922901 + 7 H -0.1705520151 1.4345045020 0.2151601972 + 8 H 0.3321934654 0.3783943363 1.5213061784 + 9 H -1.6800316004 -0.0811928377 -0.5282777610 + 10 H -1.0296713465 -1.3369923126 0.2430394532 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0111019263 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524911 + N ( 3) 2.517381 1.464293 + H ( 4) 1.090664 2.177393 3.455750 + H ( 5) 1.090875 2.165229 2.795910 1.766440 + H ( 6) 1.091546 2.164859 2.789537 1.764018 1.763930 + H ( 7) 2.143313 1.090545 2.074157 2.498661 2.489170 3.055296 + H ( 8) 2.152828 1.091146 2.087048 2.491394 3.061955 2.516057 + H ( 9) 2.853828 2.037418 1.012983 3.811068 2.742983 3.279547 + H ( 10) 2.594201 2.042304 1.014232 3.626707 2.866823 2.463263 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.753322 + H ( 9) 2.264634 2.908791 + H ( 10) 2.901734 2.535980 1.610879 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000022 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.19E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0862542638 3.49E-02 + 2 -134.9329650033 1.34E-02 + 3 -135.0992752669 4.01E-03 + 4 -135.1219634661 2.87E-03 + 5 -135.1515953944 2.93E-04 + 6 -135.1519068352 5.90E-05 + 7 -135.1519217330 8.80E-06 + 8 -135.1519220923 3.07E-06 + 9 -135.1519221286 8.84E-07 + 10 -135.1519221323 1.50E-07 + 11 -135.1519221325 3.95E-08 + 12 -135.1519221325 7.64E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 25.86 s + SCF energy in the final basis set = -135.1519221325 + Total energy in the final basis set = -135.1519221325 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.525 -0.985 -0.824 -0.694 -0.568 -0.506 + -0.487 -0.465 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.123 0.150 0.160 0.175 0.217 + 0.258 0.291 0.304 0.356 0.364 0.367 0.422 0.452 + 0.468 0.482 0.501 0.511 0.527 0.534 0.551 0.587 + 0.596 0.618 0.636 0.664 0.748 0.794 0.817 0.853 + 0.875 0.964 0.972 1.006 1.027 1.051 1.100 1.111 + 1.127 1.167 1.181 1.188 1.207 1.220 1.255 1.292 + 1.320 1.332 1.347 1.371 1.396 1.441 1.462 1.502 + 1.547 1.563 1.606 1.630 1.684 1.752 1.858 1.871 + 2.239 2.285 2.298 2.344 2.421 2.439 2.481 2.539 + 2.597 2.650 2.656 2.675 2.791 2.796 2.829 2.845 + 2.883 2.915 2.937 2.985 2.995 3.022 3.073 3.095 + 3.103 3.112 3.146 3.196 3.217 3.232 3.275 3.296 + 3.312 3.346 3.374 3.401 3.429 3.440 3.461 3.495 + 3.506 3.512 3.526 3.618 3.622 3.671 3.700 3.741 + 3.758 3.778 3.815 3.820 3.856 3.872 3.917 3.923 + 3.938 3.966 4.008 4.017 4.036 4.080 4.097 4.131 + 4.139 4.193 4.199 4.236 4.255 4.302 4.313 4.357 + 4.382 4.455 4.490 4.684 4.720 4.736 4.767 4.810 + 4.834 4.850 4.889 4.939 4.983 5.041 5.094 5.142 + 5.191 5.253 5.269 5.301 5.312 5.355 5.374 5.446 + 5.503 5.560 5.650 5.741 5.763 5.797 5.814 5.886 + 6.002 6.054 6.145 6.733 12.043 12.777 13.427 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.525 -0.985 -0.824 -0.694 -0.568 -0.506 + -0.487 -0.465 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.123 0.150 0.160 0.175 0.217 + 0.258 0.291 0.304 0.356 0.364 0.367 0.422 0.452 + 0.468 0.482 0.501 0.511 0.527 0.534 0.551 0.587 + 0.596 0.618 0.636 0.664 0.748 0.794 0.817 0.853 + 0.875 0.964 0.972 1.006 1.027 1.051 1.100 1.111 + 1.127 1.167 1.181 1.188 1.207 1.220 1.255 1.292 + 1.320 1.332 1.347 1.371 1.396 1.441 1.462 1.502 + 1.547 1.563 1.606 1.630 1.684 1.752 1.858 1.871 + 2.239 2.285 2.298 2.344 2.421 2.439 2.481 2.539 + 2.597 2.650 2.656 2.675 2.791 2.796 2.829 2.845 + 2.883 2.915 2.937 2.985 2.995 3.022 3.073 3.095 + 3.103 3.112 3.146 3.196 3.217 3.232 3.275 3.296 + 3.312 3.346 3.374 3.401 3.429 3.440 3.461 3.495 + 3.506 3.512 3.526 3.618 3.622 3.671 3.700 3.741 + 3.758 3.778 3.815 3.820 3.856 3.872 3.917 3.923 + 3.938 3.966 4.008 4.017 4.036 4.080 4.097 4.131 + 4.139 4.193 4.199 4.236 4.255 4.302 4.313 4.357 + 4.382 4.455 4.490 4.684 4.720 4.736 4.767 4.810 + 4.834 4.850 4.889 4.939 4.983 5.041 5.094 5.142 + 5.191 5.253 5.269 5.301 5.312 5.355 5.374 5.446 + 5.503 5.560 5.650 5.741 5.763 5.797 5.814 5.886 + 6.002 6.054 6.145 6.733 12.043 12.777 13.427 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327654 0.000000 + 2 C -0.125768 0.000000 + 3 N -0.412297 0.000000 + 4 H 0.100338 0.000000 + 5 H 0.104070 0.000000 + 6 H 0.101072 0.000000 + 7 H 0.112252 0.000000 + 8 H 0.111949 0.000000 + 9 H 0.169468 0.000000 + 10 H 0.166570 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7770 Y -0.2028 Z -1.0899 + Tot 1.3538 + Quadrupole Moments (Debye-Ang) + XX -22.9147 XY 0.2486 YY -19.3772 + XZ 3.0471 YZ -0.1560 ZZ -21.6369 + Octopole Moments (Debye-Ang^2) + XXX -0.4455 XXY 1.4979 XYY -2.5224 + YYY -0.2410 XXZ -6.8254 XYZ -0.3341 + YYZ -1.4747 XZZ -0.1364 YZZ 1.1284 + ZZZ -6.5148 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.4619 XXXY -5.0222 XXYY -35.4306 + XYYY -4.4138 YYYY -49.6450 XXXZ 27.8268 + XXYZ -0.6927 XYYZ 6.0173 YYYZ -5.0699 + XXZZ -41.2995 XYZZ -2.4491 YYZZ -20.4926 + XZZZ 20.2627 YZZZ -3.6658 ZZZZ -59.2709 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000229 -0.0004383 -0.0000722 0.0000005 0.0000046 -0.0000240 + 2 -0.0000012 0.0006029 -0.0004754 0.0000106 0.0000756 0.0000142 + 3 0.0000159 0.0020467 0.0026527 0.0000055 -0.0000112 -0.0000578 + 7 8 9 10 + 1 0.0004131 -0.0000002 -0.0000094 0.0001487 + 2 -0.0004664 0.0000471 -0.0000348 0.0002276 + 3 -0.0021820 0.0000055 0.0000075 -0.0024829 + Max gradient component = 2.653E-03 + RMS gradient = 8.835E-04 + Gradient time: CPU 6.01 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1705273485 -0.1210502936 -0.3976569383 + 2 C 0.0295159870 0.3939611570 0.4730962218 + 3 N -1.2264592586 -0.3465519495 0.3377426450 + 4 H 2.0822850505 0.4590004436 -0.2500560109 + 5 H 0.9020971520 -0.0689200888 -1.4537039548 + 6 H 1.3940920704 -1.1627554238 -0.1602922901 + 7 H -0.1705520151 1.4345045020 0.2151601972 + 8 H 0.3321934654 0.3783943363 1.5213061784 + 9 H -1.6800316004 -0.0811928377 -0.5282777610 + 10 H -1.0296713465 -1.3369923126 0.2430394532 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151922133 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 160.000 160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.006405 0.016540 0.071716 0.079323 0.082991 0.083465 + 0.099433 0.137192 0.159852 0.161268 0.162155 0.164602 + 0.168731 0.231306 0.333079 0.344888 0.347276 0.347613 + 0.347776 0.349176 0.395439 0.455802 0.464644 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000119 + Step Taken. Stepsize is 0.013152 + + Maximum Tolerance Cnvgd? + Gradient 0.000063 0.000300 YES + Displacement 0.008569 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524911 + N ( 3) 2.517381 1.464293 + H ( 4) 1.090664 2.177393 3.455750 + H ( 5) 1.090875 2.165229 2.795910 1.766440 + H ( 6) 1.091546 2.164859 2.789537 1.764018 1.763930 + H ( 7) 2.143313 1.090545 2.074157 2.498661 2.489170 3.055296 + H ( 8) 2.152828 1.091146 2.087048 2.491394 3.061955 2.516057 + H ( 9) 2.853828 2.037418 1.012983 3.811068 2.742983 3.279547 + H ( 10) 2.594201 2.042304 1.014232 3.626707 2.866823 2.463263 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.753322 + H ( 9) 2.264634 2.908791 + H ( 10) 2.901734 2.535980 1.610879 + + Final energy is -135.151922132541 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1705273485 -0.1210502936 -0.3976569383 + 2 C 0.0295159870 0.3939611570 0.4730962218 + 3 N -1.2264592586 -0.3465519495 0.3377426450 + 4 H 2.0822850505 0.4590004436 -0.2500560109 + 5 H 0.9020971520 -0.0689200888 -1.4537039548 + 6 H 1.3940920704 -1.1627554238 -0.1602922901 + 7 H -0.1705520151 1.4345045020 0.2151601972 + 8 H 0.3321934654 0.3783943363 1.5213061784 + 9 H -1.6800316004 -0.0811928377 -0.5282777610 + 10 H -1.0296713465 -1.3369923126 0.2430394532 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090545 +H 1 1.091146 2 106.960687 +N 1 1.464293 2 107.656293 3 -116.591914 0 +H 4 1.012983 1 109.305704 2 -45.120143 0 +H 4 1.014232 1 109.636929 2 -159.999990 0 +C 1 1.524911 2 108.932898 3 118.435812 0 +H 7 1.090664 1 111.630281 2 -59.847001 0 +H 7 1.090875 1 110.642049 2 60.633048 0 +H 7 1.091546 1 110.572410 2 -179.944322 0 +$end + +PES scan, value: 160.0000 energy: -135.1519221325 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524911 + N ( 3) 2.517381 1.464293 + H ( 4) 1.090664 2.177393 3.455750 + H ( 5) 1.090875 2.165229 2.795910 1.766440 + H ( 6) 1.091546 2.164859 2.789537 1.764018 1.763930 + H ( 7) 2.143313 1.090545 2.074157 2.498661 2.489170 3.055296 + H ( 8) 2.152828 1.091146 2.087048 2.491394 3.061955 2.516057 + H ( 9) 2.853828 2.037418 1.012983 3.811068 2.742983 3.279547 + H ( 10) 2.594201 2.042304 1.014232 3.626707 2.866823 2.463263 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.753322 + H ( 9) 2.264634 2.908791 + H ( 10) 2.901734 2.535980 1.610879 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000022 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0862542660 3.49E-02 + 2 -134.9329650055 1.34E-02 + 3 -135.0992752691 4.01E-03 + 4 -135.1219634683 2.87E-03 + 5 -135.1515953966 2.93E-04 + 6 -135.1519068374 5.90E-05 + 7 -135.1519217352 8.80E-06 + 8 -135.1519220945 3.07E-06 + 9 -135.1519221308 8.84E-07 + 10 -135.1519221345 1.50E-07 + 11 -135.1519221347 3.95E-08 + 12 -135.1519221347 7.64E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.23 s wall 24.38 s + SCF energy in the final basis set = -135.1519221347 + Total energy in the final basis set = -135.1519221347 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.525 -0.985 -0.824 -0.694 -0.568 -0.506 + -0.487 -0.465 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.123 0.150 0.160 0.175 0.217 + 0.258 0.291 0.304 0.356 0.364 0.367 0.422 0.452 + 0.468 0.482 0.501 0.511 0.527 0.534 0.551 0.587 + 0.596 0.618 0.636 0.664 0.748 0.794 0.817 0.853 + 0.875 0.964 0.972 1.006 1.027 1.051 1.100 1.111 + 1.127 1.167 1.181 1.188 1.207 1.220 1.255 1.292 + 1.320 1.332 1.347 1.371 1.396 1.441 1.462 1.502 + 1.547 1.563 1.606 1.630 1.684 1.752 1.858 1.871 + 2.239 2.285 2.298 2.344 2.421 2.439 2.481 2.539 + 2.597 2.650 2.656 2.675 2.791 2.796 2.829 2.845 + 2.883 2.915 2.937 2.985 2.995 3.022 3.073 3.095 + 3.103 3.112 3.146 3.196 3.217 3.232 3.275 3.296 + 3.312 3.346 3.374 3.401 3.429 3.440 3.461 3.495 + 3.506 3.512 3.526 3.618 3.622 3.671 3.700 3.741 + 3.758 3.778 3.815 3.820 3.856 3.872 3.917 3.923 + 3.938 3.966 4.008 4.017 4.036 4.080 4.097 4.131 + 4.139 4.193 4.199 4.236 4.255 4.302 4.313 4.357 + 4.382 4.455 4.490 4.684 4.720 4.736 4.767 4.810 + 4.834 4.850 4.889 4.939 4.983 5.041 5.094 5.142 + 5.191 5.253 5.269 5.301 5.312 5.355 5.374 5.446 + 5.503 5.560 5.650 5.741 5.763 5.797 5.814 5.886 + 6.002 6.054 6.145 6.733 12.043 12.777 13.427 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.525 -0.985 -0.824 -0.694 -0.568 -0.506 + -0.487 -0.465 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.123 0.150 0.160 0.175 0.217 + 0.258 0.291 0.304 0.356 0.364 0.367 0.422 0.452 + 0.468 0.482 0.501 0.511 0.527 0.534 0.551 0.587 + 0.596 0.618 0.636 0.664 0.748 0.794 0.817 0.853 + 0.875 0.964 0.972 1.006 1.027 1.051 1.100 1.111 + 1.127 1.167 1.181 1.188 1.207 1.220 1.255 1.292 + 1.320 1.332 1.347 1.371 1.396 1.441 1.462 1.502 + 1.547 1.563 1.606 1.630 1.684 1.752 1.858 1.871 + 2.239 2.285 2.298 2.344 2.421 2.439 2.481 2.539 + 2.597 2.650 2.656 2.675 2.791 2.796 2.829 2.845 + 2.883 2.915 2.937 2.985 2.995 3.022 3.073 3.095 + 3.103 3.112 3.146 3.196 3.217 3.232 3.275 3.296 + 3.312 3.346 3.374 3.401 3.429 3.440 3.461 3.495 + 3.506 3.512 3.526 3.618 3.622 3.671 3.700 3.741 + 3.758 3.778 3.815 3.820 3.856 3.872 3.917 3.923 + 3.938 3.966 4.008 4.017 4.036 4.080 4.097 4.131 + 4.139 4.193 4.199 4.236 4.255 4.302 4.313 4.357 + 4.382 4.455 4.490 4.684 4.720 4.736 4.767 4.810 + 4.834 4.850 4.889 4.939 4.983 5.041 5.094 5.142 + 5.191 5.253 5.269 5.301 5.312 5.355 5.374 5.446 + 5.503 5.560 5.650 5.741 5.763 5.797 5.814 5.886 + 6.002 6.054 6.145 6.733 12.043 12.777 13.427 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327654 0.000000 + 2 C -0.125768 0.000000 + 3 N -0.412297 0.000000 + 4 H 0.100338 0.000000 + 5 H 0.104070 0.000000 + 6 H 0.101072 0.000000 + 7 H 0.112252 0.000000 + 8 H 0.111949 0.000000 + 9 H 0.169468 0.000000 + 10 H 0.166570 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7770 Y -0.2028 Z -1.0899 + Tot 1.3538 + Quadrupole Moments (Debye-Ang) + XX -22.9147 XY 0.2486 YY -19.3772 + XZ 3.0471 YZ -0.1560 ZZ -21.6369 + Octopole Moments (Debye-Ang^2) + XXX -0.4455 XXY 1.4979 XYY -2.5224 + YYY -0.2410 XXZ -6.8254 XYZ -0.3341 + YYZ -1.4747 XZZ -0.1364 YZZ 1.1284 + ZZZ -6.5148 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.4619 XXXY -5.0222 XXYY -35.4306 + XYYY -4.4138 YYYY -49.6450 XXXZ 27.8268 + XXYZ -0.6927 XYYZ 6.0173 YYYZ -5.0699 + XXZZ -41.2995 XYZZ -2.4491 YYZZ -20.4926 + XZZZ 20.2627 YZZZ -3.6658 ZZZZ -59.2709 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000229 -0.0004383 -0.0000722 0.0000005 0.0000046 -0.0000240 + 2 -0.0000012 0.0006029 -0.0004754 0.0000106 0.0000756 0.0000142 + 3 0.0000159 0.0020467 0.0026527 0.0000055 -0.0000112 -0.0000578 + 7 8 9 10 + 1 0.0004131 -0.0000002 -0.0000094 0.0001487 + 2 -0.0004664 0.0000471 -0.0000348 0.0002276 + 3 -0.0021820 0.0000055 0.0000075 -0.0024829 + Max gradient component = 2.653E-03 + RMS gradient = 8.835E-04 + Gradient time: CPU 6.02 s wall 6.35 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1705273485 -0.1210502936 -0.3976569383 + 2 C 0.0295159870 0.3939611570 0.4730962218 + 3 N -1.2264592586 -0.3465519495 0.3377426450 + 4 H 2.0822850505 0.4590004436 -0.2500560109 + 5 H 0.9020971520 -0.0689200888 -1.4537039548 + 6 H 1.3940920704 -1.1627554238 -0.1602922901 + 7 H -0.1705520151 1.4345045020 0.2151601972 + 8 H 0.3321934654 0.3783943363 1.5213061784 + 9 H -1.6800316004 -0.0811928377 -0.5282777610 + 10 H -1.0296713465 -1.3369923126 0.2430394532 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151922135 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 160.000 170.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.057584 0.070820 0.079686 0.082539 + 0.083463 0.105081 0.136974 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219936 0.298984 0.346346 0.346805 + 0.347117 0.347361 0.347497 0.364321 0.452712 0.454767 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01491331 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01510612 + Step Taken. Stepsize is 0.171961 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171952 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.238066 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1927764682 -0.1206377755 -0.4108645438 + 2 C 0.0387509721 0.3900464738 0.4452523824 + 3 N -1.2255064137 -0.3379785796 0.3205613830 + 4 H 2.1031440493 0.4563605354 -0.2439912175 + 5 H 0.9416083785 -0.0598556726 -1.4706924972 + 6 H 1.4104762242 -1.1646034997 -0.1779711069 + 7 H -0.2004276579 1.4375885091 0.2588862977 + 8 H 0.3162875270 0.3719241632 1.5003564291 + 9 H -1.7028627968 -0.0842185674 -0.5360811827 + 10 H -1.0702498977 -1.3402280538 0.3149017963 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8046737899 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524962 + N ( 3) 2.535806 1.464211 + H ( 4) 1.090662 2.177423 3.468373 + H ( 5) 1.090878 2.165273 2.825302 1.766477 + H ( 6) 1.091557 2.164942 2.807178 1.763993 1.763926 + H ( 7) 2.194915 1.090543 2.051153 2.553847 2.556957 3.091482 + H ( 8) 2.159541 1.091146 2.067125 2.498546 3.066691 2.524866 + H ( 9) 2.898574 2.054547 1.012966 3.855286 2.804874 3.314869 + H ( 10) 2.671222 2.059302 1.014219 3.689244 2.979140 2.535305 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.715775 + H ( 9) 2.281487 2.903810 + H ( 10) 2.911356 2.501850 1.643755 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000021 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.79E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0791605368 3.48E-02 + 2 -134.9329348618 1.34E-02 + 3 -135.0988814403 4.01E-03 + 4 -135.1215531767 2.88E-03 + 5 -135.1512740752 2.91E-04 + 6 -135.1515808353 5.85E-05 + 7 -135.1515955799 8.74E-06 + 8 -135.1515959294 3.17E-06 + 9 -135.1515959687 8.47E-07 + 10 -135.1515959723 1.37E-07 + 11 -135.1515959725 3.90E-08 + 12 -135.1515959725 7.97E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 25.11 s + SCF energy in the final basis set = -135.1515959725 + Total energy in the final basis set = -135.1515959725 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.525 -0.981 -0.823 -0.695 -0.569 -0.505 + -0.484 -0.467 -0.423 -0.398 -0.301 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.175 0.218 + 0.259 0.292 0.303 0.358 0.361 0.367 0.427 0.452 + 0.472 0.483 0.503 0.509 0.527 0.533 0.552 0.586 + 0.595 0.625 0.639 0.667 0.751 0.797 0.808 0.850 + 0.875 0.958 0.970 1.014 1.020 1.050 1.094 1.109 + 1.120 1.163 1.184 1.198 1.205 1.216 1.256 1.299 + 1.323 1.331 1.354 1.373 1.400 1.444 1.454 1.498 + 1.563 1.570 1.604 1.627 1.694 1.741 1.855 1.868 + 2.247 2.282 2.289 2.338 2.412 2.431 2.494 2.539 + 2.595 2.652 2.667 2.674 2.785 2.806 2.826 2.845 + 2.884 2.910 2.936 2.982 2.996 3.029 3.076 3.089 + 3.096 3.112 3.151 3.195 3.215 3.243 3.272 3.298 + 3.306 3.334 3.367 3.398 3.427 3.438 3.465 3.502 + 3.504 3.527 3.531 3.605 3.645 3.673 3.679 3.734 + 3.752 3.773 3.804 3.821 3.866 3.876 3.915 3.927 + 3.938 3.964 3.999 4.023 4.051 4.076 4.107 4.130 + 4.150 4.176 4.192 4.253 4.274 4.305 4.314 4.351 + 4.370 4.443 4.469 4.689 4.715 4.741 4.764 4.797 + 4.824 4.846 4.899 4.925 4.991 5.030 5.097 5.141 + 5.169 5.231 5.263 5.302 5.308 5.358 5.376 5.437 + 5.497 5.535 5.680 5.753 5.768 5.796 5.811 5.886 + 6.020 6.073 6.161 6.700 12.034 12.802 13.394 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.525 -0.981 -0.823 -0.695 -0.569 -0.505 + -0.484 -0.467 -0.423 -0.398 -0.301 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.175 0.218 + 0.259 0.292 0.303 0.358 0.361 0.367 0.427 0.452 + 0.472 0.483 0.503 0.509 0.527 0.533 0.552 0.586 + 0.595 0.625 0.639 0.667 0.751 0.797 0.808 0.850 + 0.875 0.958 0.970 1.014 1.020 1.050 1.094 1.109 + 1.120 1.163 1.184 1.198 1.205 1.216 1.256 1.299 + 1.323 1.331 1.354 1.373 1.400 1.444 1.454 1.498 + 1.563 1.570 1.604 1.627 1.694 1.741 1.855 1.868 + 2.247 2.282 2.289 2.338 2.412 2.431 2.494 2.539 + 2.595 2.652 2.667 2.674 2.785 2.806 2.826 2.845 + 2.884 2.910 2.936 2.982 2.996 3.029 3.076 3.089 + 3.096 3.112 3.151 3.195 3.215 3.243 3.272 3.298 + 3.306 3.334 3.367 3.398 3.427 3.438 3.465 3.502 + 3.504 3.527 3.531 3.605 3.645 3.673 3.679 3.734 + 3.752 3.773 3.804 3.821 3.866 3.876 3.915 3.927 + 3.938 3.964 3.999 4.023 4.051 4.076 4.107 4.130 + 4.150 4.176 4.192 4.253 4.274 4.305 4.314 4.351 + 4.370 4.443 4.469 4.689 4.715 4.741 4.764 4.797 + 4.824 4.846 4.899 4.925 4.991 5.030 5.097 5.141 + 5.169 5.231 5.263 5.302 5.308 5.358 5.376 5.437 + 5.497 5.535 5.680 5.753 5.768 5.796 5.811 5.886 + 6.020 6.073 6.161 6.700 12.034 12.802 13.394 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321461 0.000000 + 2 C -0.130328 0.000000 + 3 N -0.429019 0.000000 + 4 H 0.100538 0.000000 + 5 H 0.102314 0.000000 + 6 H 0.102234 0.000000 + 7 H 0.114107 0.000000 + 8 H 0.113902 0.000000 + 9 H 0.175603 0.000000 + 10 H 0.172110 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6811 Y -0.2674 Z -0.9775 + Tot 1.2210 + Quadrupole Moments (Debye-Ang) + XX -22.6323 XY 0.3553 YY -19.2919 + XZ 2.8587 YZ -0.2898 ZZ -21.5977 + Octopole Moments (Debye-Ang^2) + XXX -1.4248 XXY 1.1020 XYY -2.9184 + YYY -0.4247 XXZ -6.4420 XYZ -0.0479 + YYZ -0.7947 XZZ -0.4897 YZZ 1.0125 + ZZZ -5.7736 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.2241 XXXY -4.2304 XXYY -35.4841 + XYYY -4.1534 YYYY -49.0608 XXXZ 28.1742 + XXYZ -1.0485 XYYZ 5.7542 YYYZ -5.1224 + XXZZ -41.5523 XYZZ -2.2313 YYZZ -20.1294 + XZZZ 20.3984 YZZZ -3.7048 ZZZZ -58.8116 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0026071 0.0061667 -0.0004566 0.0001764 -0.0002499 0.0006662 + 2 -0.0031043 0.0004290 -0.0005614 -0.0001115 0.0002506 -0.0003709 + 3 0.0013294 -0.0069669 0.0005642 -0.0001556 0.0000234 -0.0004329 + 7 8 9 10 + 1 -0.0040955 -0.0031178 -0.0022899 0.0005933 + 2 -0.0005102 0.0026299 0.0031050 -0.0017563 + 3 0.0046837 -0.0003445 0.0000820 0.0012171 + Max gradient component = 6.967E-03 + RMS gradient = 2.465E-03 + Gradient time: CPU 5.87 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1927764682 -0.1206377755 -0.4108645438 + 2 C 0.0387509721 0.3900464738 0.4452523824 + 3 N -1.2255064137 -0.3379785796 0.3205613830 + 4 H 2.1031440493 0.4563605354 -0.2439912175 + 5 H 0.9416083785 -0.0598556726 -1.4706924972 + 6 H 1.4104762242 -1.1646034997 -0.1779711069 + 7 H -0.2004276579 1.4375885091 0.2588862977 + 8 H 0.3162875270 0.3719241632 1.5003564291 + 9 H -1.7028627968 -0.0842185674 -0.5360811827 + 10 H -1.0702498977 -1.3402280538 0.3149017963 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151595972 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 169.852 170.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.964616 0.044996 0.063996 0.070823 0.080570 0.082636 + 0.083465 0.121347 0.140739 0.160000 0.162176 0.223595 + 0.304012 0.346377 0.347117 0.347309 0.347368 0.347843 + 0.365187 0.453450 0.457286 1.040277 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002646 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00067614 + Step Taken. Stepsize is 0.076088 + + Maximum Tolerance Cnvgd? + Gradient 0.005102 0.000300 NO + Displacement 0.032721 0.001200 NO + Energy change 0.000326 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.091273 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1824326656 -0.1162692245 -0.4097442986 + 2 C 0.0360711483 0.3915220301 0.4514435528 + 3 N -1.2241385142 -0.3388398626 0.3161471798 + 4 H 2.0948641641 0.4569461918 -0.2416084419 + 5 H 0.9303818719 -0.0517414216 -1.4690959913 + 6 H 1.3939047613 -1.1614701838 -0.1786598350 + 7 H -0.1801401698 1.4425141217 0.2541982244 + 8 H 0.3238308579 0.3662573356 1.5049679101 + 9 H -1.6842264333 -0.1009801958 -0.5526405502 + 10 H -1.0689834986 -1.3395412581 0.3253499905 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9527214137 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521066 + N ( 3) 2.523498 1.462827 + H ( 4) 1.090586 2.173299 3.458344 + H ( 5) 1.090834 2.164427 2.812735 1.766779 + H ( 6) 1.091130 2.156972 2.788495 1.764817 1.763966 + H ( 7) 2.174219 1.090980 2.065670 2.528401 2.536888 3.073389 + H ( 8) 2.153172 1.092409 2.075251 2.489038 3.063933 2.512690 + H ( 9) 2.870259 2.051869 1.011459 3.832695 2.771009 3.277101 + H ( 10) 2.665639 2.057578 1.012700 3.682220 2.979249 2.520229 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.725323 + H ( 9) 2.301226 2.912792 + H ( 10) 2.921461 2.498235 1.638116 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000021 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.68E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0875433594 3.49E-02 + 2 -134.9339888520 1.34E-02 + 3 -135.0994182033 4.01E-03 + 4 -135.1220492044 2.88E-03 + 5 -135.1517705072 2.86E-04 + 6 -135.1520672502 5.89E-05 + 7 -135.1520821471 8.65E-06 + 8 -135.1520824921 3.09E-06 + 9 -135.1520825291 8.53E-07 + 10 -135.1520825327 1.33E-07 + 11 -135.1520825329 3.81E-08 + 12 -135.1520825329 7.99E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 26.03 s + SCF energy in the final basis set = -135.1520825329 + Total energy in the final basis set = -135.1520825329 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.982 -0.824 -0.694 -0.569 -0.507 + -0.484 -0.468 -0.423 -0.398 -0.301 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.176 0.217 + 0.259 0.291 0.304 0.359 0.361 0.368 0.428 0.452 + 0.470 0.482 0.503 0.511 0.528 0.534 0.552 0.586 + 0.596 0.624 0.640 0.668 0.752 0.798 0.809 0.852 + 0.872 0.957 0.970 1.012 1.022 1.051 1.096 1.109 + 1.122 1.170 1.185 1.200 1.204 1.216 1.254 1.299 + 1.322 1.333 1.348 1.372 1.403 1.442 1.457 1.498 + 1.561 1.568 1.604 1.626 1.693 1.745 1.864 1.869 + 2.246 2.286 2.293 2.337 2.416 2.434 2.494 2.541 + 2.599 2.656 2.665 2.676 2.787 2.807 2.827 2.846 + 2.884 2.912 2.937 2.986 2.997 3.027 3.077 3.090 + 3.099 3.112 3.150 3.196 3.218 3.240 3.271 3.302 + 3.308 3.335 3.365 3.397 3.428 3.439 3.469 3.502 + 3.505 3.530 3.535 3.612 3.643 3.672 3.685 3.736 + 3.757 3.778 3.810 3.822 3.863 3.880 3.912 3.926 + 3.939 3.962 3.998 4.023 4.044 4.078 4.112 4.135 + 4.150 4.185 4.193 4.253 4.272 4.309 4.317 4.351 + 4.370 4.446 4.473 4.690 4.708 4.744 4.766 4.808 + 4.822 4.856 4.893 4.923 4.983 5.027 5.096 5.140 + 5.176 5.244 5.266 5.303 5.314 5.363 5.382 5.443 + 5.507 5.541 5.683 5.752 5.768 5.800 5.811 5.890 + 6.022 6.076 6.155 6.706 12.064 12.838 13.427 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.982 -0.824 -0.694 -0.569 -0.507 + -0.484 -0.468 -0.423 -0.398 -0.301 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.176 0.217 + 0.259 0.291 0.304 0.359 0.361 0.368 0.428 0.452 + 0.470 0.482 0.503 0.511 0.528 0.534 0.552 0.586 + 0.596 0.624 0.640 0.668 0.752 0.798 0.809 0.852 + 0.872 0.957 0.970 1.012 1.022 1.051 1.096 1.109 + 1.122 1.170 1.185 1.200 1.204 1.216 1.254 1.299 + 1.322 1.333 1.348 1.372 1.403 1.442 1.457 1.498 + 1.561 1.568 1.604 1.626 1.693 1.745 1.864 1.869 + 2.246 2.286 2.293 2.337 2.416 2.434 2.494 2.541 + 2.599 2.656 2.665 2.676 2.787 2.807 2.827 2.846 + 2.884 2.912 2.937 2.986 2.997 3.027 3.077 3.090 + 3.099 3.112 3.150 3.196 3.218 3.240 3.271 3.302 + 3.308 3.335 3.365 3.397 3.428 3.439 3.469 3.502 + 3.505 3.530 3.535 3.612 3.643 3.672 3.685 3.736 + 3.757 3.778 3.810 3.822 3.863 3.880 3.912 3.926 + 3.939 3.962 3.998 4.023 4.044 4.078 4.112 4.135 + 4.150 4.185 4.193 4.253 4.272 4.309 4.317 4.351 + 4.370 4.446 4.473 4.690 4.708 4.744 4.766 4.808 + 4.822 4.856 4.893 4.923 4.983 5.027 5.096 5.140 + 5.176 5.244 5.266 5.303 5.314 5.363 5.382 5.443 + 5.507 5.541 5.683 5.752 5.768 5.800 5.811 5.890 + 6.022 6.076 6.155 6.706 12.064 12.838 13.427 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321072 0.000000 + 2 C -0.130023 0.000000 + 3 N -0.427138 0.000000 + 4 H 0.099630 0.000000 + 5 H 0.102293 0.000000 + 6 H 0.101154 0.000000 + 7 H 0.114578 0.000000 + 8 H 0.113500 0.000000 + 9 H 0.174968 0.000000 + 10 H 0.172110 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7001 Y -0.2827 Z -0.9644 + Tot 1.2248 + Quadrupole Moments (Debye-Ang) + XX -22.7689 XY 0.4442 YY -19.2919 + XZ 2.8781 YZ -0.3277 ZZ -21.5149 + Octopole Moments (Debye-Ang^2) + XXX -1.0891 XXY 1.0072 XYY -2.8654 + YYY -0.4705 XXZ -6.4098 XYZ -0.0318 + YYZ -0.8035 XZZ -0.5089 YZZ 0.9384 + ZZZ -5.7648 + Hexadecapole Moments (Debye-Ang^3) + XXXX -173.4967 XXXY -4.3171 XXYY -35.2905 + XYYY -4.2800 YYYY -49.0889 XXXZ 27.8724 + XXYZ -1.0351 XYYZ 5.6491 YYYZ -5.2056 + XXZZ -41.1441 XYZZ -2.2525 YYZZ -20.1495 + XZZZ 20.1448 YZZZ -3.7423 ZZZZ -58.8374 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002046 0.0042172 0.0004385 -0.0001430 -0.0000276 -0.0000592 + 2 -0.0014463 0.0000436 -0.0027455 0.0000369 0.0001582 0.0000413 + 3 0.0014419 -0.0052392 -0.0013735 0.0000190 -0.0000427 0.0000203 + 7 8 9 10 + 1 -0.0014506 -0.0014348 -0.0015566 -0.0001885 + 2 0.0001456 0.0021159 0.0021509 -0.0005006 + 3 0.0028538 0.0003289 0.0010678 0.0009238 + Max gradient component = 5.239E-03 + RMS gradient = 1.687E-03 + Gradient time: CPU 5.94 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1824326656 -0.1162692245 -0.4097442986 + 2 C 0.0360711483 0.3915220301 0.4514435528 + 3 N -1.2241385142 -0.3388398626 0.3161471798 + 4 H 2.0948641641 0.4569461918 -0.2416084419 + 5 H 0.9303818719 -0.0517414216 -1.4690959913 + 6 H 1.3939047613 -1.1614701838 -0.1786598350 + 7 H -0.1801401698 1.4425141217 0.2541982244 + 8 H 0.3238308579 0.3662573356 1.5049679101 + 9 H -1.6842264333 -0.1009801958 -0.5526405502 + 10 H -1.0689834986 -1.3395412581 0.3253499905 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152082533 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 170.000 170.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.955697 0.031192 0.045050 0.070836 0.079015 0.082669 + 0.083457 0.109827 0.137032 0.159912 0.160000 0.167649 + 0.229165 0.327459 0.346409 0.347113 0.347309 0.347451 + 0.351341 0.368136 0.453422 0.462857 1.053608 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000001 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00062281 + Step Taken. Stepsize is 0.137146 + + Maximum Tolerance Cnvgd? + Gradient 0.002260 0.000300 NO + Displacement 0.074958 0.001200 NO + Energy change -0.000487 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.138712 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1703874396 -0.1116679627 -0.4086684710 + 2 C 0.0286745339 0.3920262057 0.4640211358 + 3 N -1.2282669411 -0.3317466558 0.3149611904 + 4 H 2.0864713407 0.4567382962 -0.2421755098 + 5 H 0.9127193306 -0.0395620214 -1.4660415588 + 6 H 1.3808863717 -1.1593788030 -0.1876454265 + 7 H -0.1600992160 1.4444231470 0.2456399594 + 8 H 0.3278996855 0.3529745609 1.5142173715 + 9 H -1.6471095013 -0.1253936748 -0.5814461483 + 10 H -1.0675661905 -1.3300155592 0.3474951979 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0893281403 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522762 + N ( 3) 2.515078 1.458070 + H ( 4) 1.090878 2.176564 3.452477 + H ( 5) 1.090702 2.166321 2.800208 1.766877 + H ( 6) 1.091265 2.158704 2.783032 1.764273 1.762801 + H ( 7) 2.149357 1.091268 2.073781 2.502112 2.506592 3.056494 + H ( 8) 2.150155 1.092691 2.080556 2.487621 3.062359 2.508452 + H ( 9) 2.822823 2.041807 1.010721 3.793891 2.709723 3.223812 + H ( 10) 2.657930 2.044688 1.011644 3.672622 2.979214 2.512053 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743184 + H ( 9) 2.315080 2.919127 + H ( 10) 2.920853 2.478108 1.627856 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000023 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17791 function pairs ( 22271 Cartesian) + Smallest overlap matrix eigenvalue = 8.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0949892521 3.50E-02 + 2 -134.9344572591 1.34E-02 + 3 -135.0998134378 4.01E-03 + 4 -135.1225165156 2.87E-03 + 5 -135.1521534801 2.84E-04 + 6 -135.1524447179 5.90E-05 + 7 -135.1524596444 8.49E-06 + 8 -135.1524599816 2.98E-06 + 9 -135.1524600159 8.70E-07 + 10 -135.1524600196 1.25E-07 + 11 -135.1524600198 3.57E-08 + 12 -135.1524600198 7.91E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.42 s wall 25.26 s + SCF energy in the final basis set = -135.1524600198 + Total energy in the final basis set = -135.1524600198 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.824 -0.694 -0.571 -0.507 + -0.483 -0.469 -0.422 -0.399 -0.303 + -- Virtual -- + 0.066 0.105 0.109 0.121 0.151 0.160 0.177 0.216 + 0.259 0.291 0.304 0.358 0.362 0.368 0.425 0.450 + 0.468 0.482 0.502 0.513 0.527 0.535 0.552 0.586 + 0.596 0.623 0.640 0.671 0.754 0.798 0.811 0.855 + 0.869 0.956 0.970 1.008 1.026 1.053 1.098 1.107 + 1.126 1.176 1.184 1.201 1.204 1.219 1.251 1.300 + 1.321 1.335 1.342 1.369 1.406 1.438 1.462 1.497 + 1.561 1.567 1.605 1.624 1.691 1.751 1.868 1.875 + 2.245 2.287 2.295 2.335 2.418 2.439 2.489 2.544 + 2.603 2.659 2.663 2.677 2.791 2.806 2.830 2.848 + 2.886 2.915 2.938 2.988 2.996 3.014 3.077 3.093 + 3.103 3.110 3.148 3.204 3.222 3.236 3.270 3.306 + 3.313 3.334 3.366 3.397 3.431 3.442 3.472 3.498 + 3.503 3.530 3.540 3.624 3.638 3.667 3.690 3.737 + 3.763 3.779 3.817 3.824 3.856 3.882 3.908 3.923 + 3.935 3.957 3.999 4.022 4.039 4.081 4.117 4.135 + 4.149 4.190 4.199 4.249 4.269 4.312 4.320 4.352 + 4.372 4.454 4.480 4.690 4.710 4.748 4.764 4.813 + 4.828 4.864 4.885 4.926 4.973 5.029 5.096 5.138 + 5.186 5.255 5.268 5.305 5.317 5.361 5.382 5.448 + 5.515 5.551 5.682 5.751 5.768 5.803 5.811 5.891 + 6.028 6.073 6.154 6.716 12.107 12.875 13.434 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.824 -0.694 -0.571 -0.507 + -0.483 -0.469 -0.422 -0.399 -0.303 + -- Virtual -- + 0.066 0.105 0.109 0.121 0.151 0.160 0.177 0.216 + 0.259 0.291 0.304 0.358 0.362 0.368 0.425 0.450 + 0.468 0.482 0.502 0.513 0.527 0.535 0.552 0.586 + 0.596 0.623 0.640 0.671 0.754 0.798 0.811 0.855 + 0.869 0.956 0.970 1.008 1.026 1.053 1.098 1.107 + 1.126 1.176 1.184 1.201 1.204 1.219 1.251 1.300 + 1.321 1.335 1.342 1.369 1.406 1.438 1.462 1.497 + 1.561 1.567 1.605 1.624 1.691 1.751 1.868 1.875 + 2.245 2.287 2.295 2.335 2.418 2.439 2.489 2.544 + 2.603 2.659 2.663 2.677 2.791 2.806 2.830 2.848 + 2.886 2.915 2.938 2.988 2.996 3.014 3.077 3.093 + 3.103 3.110 3.148 3.204 3.222 3.236 3.270 3.306 + 3.313 3.334 3.366 3.397 3.431 3.442 3.472 3.498 + 3.503 3.530 3.540 3.624 3.638 3.667 3.690 3.737 + 3.763 3.779 3.817 3.824 3.856 3.882 3.908 3.923 + 3.935 3.957 3.999 4.022 4.039 4.081 4.117 4.135 + 4.149 4.190 4.199 4.249 4.269 4.312 4.320 4.352 + 4.372 4.454 4.480 4.690 4.710 4.748 4.764 4.813 + 4.828 4.864 4.885 4.926 4.973 5.029 5.096 5.138 + 5.186 5.255 5.268 5.305 5.317 5.361 5.382 5.448 + 5.515 5.551 5.682 5.751 5.768 5.803 5.811 5.891 + 6.028 6.073 6.154 6.716 12.107 12.875 13.434 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322946 0.000000 + 2 C -0.130729 0.000000 + 3 N -0.420471 0.000000 + 4 H 0.099237 0.000000 + 5 H 0.102423 0.000000 + 6 H 0.100095 0.000000 + 7 H 0.114854 0.000000 + 8 H 0.113883 0.000000 + 9 H 0.172974 0.000000 + 10 H 0.170679 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7517 Y -0.3237 Z -0.9520 + Tot 1.2555 + Quadrupole Moments (Debye-Ang) + XX -23.0333 XY 0.5605 YY -19.3378 + XZ 2.8950 YZ -0.3957 ZZ -21.3727 + Octopole Moments (Debye-Ang^2) + XXX -0.1731 XXY 0.8199 XYY -2.7362 + YYY -0.5812 XXZ -6.4110 XYZ 0.0057 + YYZ -0.8771 XZZ -0.5366 YZZ 0.7746 + ZZZ -5.8227 + Hexadecapole Moments (Debye-Ang^3) + XXXX -173.6483 XXXY -4.1794 XXYY -35.0921 + XYYY -4.3121 YYYY -49.0299 XXXZ 27.6625 + XXYZ -1.0420 XYYZ 5.5692 YYYZ -5.3555 + XXZZ -40.7777 XYZZ -2.1577 YYZZ -20.1756 + XZZZ 20.0845 YZZZ -3.8454 ZZZZ -59.1304 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009460 -0.0015327 0.0018664 0.0000487 0.0002217 -0.0002783 + 2 0.0005063 -0.0012444 -0.0025504 -0.0000212 -0.0000629 0.0001994 + 3 0.0004267 -0.0007706 -0.0019459 0.0000486 -0.0000081 0.0001886 + 7 8 9 10 + 1 0.0008418 0.0002931 -0.0004187 -0.0000960 + 2 0.0001995 0.0007335 0.0011621 0.0010780 + 3 -0.0004139 0.0006300 0.0016561 0.0001885 + Max gradient component = 2.550E-03 + RMS gradient = 9.527E-04 + Gradient time: CPU 5.92 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1703874396 -0.1116679627 -0.4086684710 + 2 C 0.0286745339 0.3920262057 0.4640211358 + 3 N -1.2282669411 -0.3317466558 0.3149611904 + 4 H 2.0864713407 0.4567382962 -0.2421755098 + 5 H 0.9127193306 -0.0395620214 -1.4660415588 + 6 H 1.3808863717 -1.1593788030 -0.1876454265 + 7 H -0.1600992160 1.4444231470 0.2456399594 + 8 H 0.3278996855 0.3529745609 1.5142173715 + 9 H -1.6471095013 -0.1253936748 -0.5814461483 + 10 H -1.0675661905 -1.3300155592 0.3474951979 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152460020 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 170.000 170.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.943300 0.020910 0.045047 0.071042 0.079792 0.082780 + 0.083463 0.118912 0.138506 0.159990 0.160000 0.161382 + 0.168499 0.230093 0.329259 0.346421 0.347126 0.347401 + 0.347448 0.357070 0.372913 0.453715 0.472340 1.075031 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000064 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00011871 + Step Taken. Stepsize is 0.065980 + + Maximum Tolerance Cnvgd? + Gradient 0.001611 0.000300 NO + Displacement 0.040577 0.001200 NO + Energy change -0.000377 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.060208 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1676573025 -0.1111771242 -0.4083870552 + 2 C 0.0274127631 0.3934572560 0.4696115999 + 3 N -1.2323270018 -0.3263241423 0.3166210686 + 4 H 2.0846545495 0.4563305880 -0.2441721216 + 5 H 0.9043926571 -0.0349126900 -1.4641859915 + 6 H 1.3796123413 -1.1601264737 -0.1932728381 + 7 H -0.1561091200 1.4452961074 0.2446993025 + 8 H 0.3282275061 0.3484536212 1.5181300819 + 9 H -1.6293179823 -0.1373445500 -0.5946413174 + 10 H -1.0702061625 -1.3252550594 0.3559550114 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0621326099 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525023 + N ( 3) 2.516317 1.458916 + H ( 4) 1.090832 2.178459 3.453897 + H ( 5) 1.090796 2.166141 2.796742 1.767137 + H ( 6) 1.091556 2.163673 2.788807 1.764259 1.762714 + H ( 7) 2.145108 1.091160 2.074140 2.497613 2.497193 3.055894 + H ( 8) 2.151133 1.091744 2.081893 2.490458 3.061559 2.511996 + H ( 9) 2.803292 2.039397 1.011788 3.777416 2.680726 3.203255 + H ( 10) 2.658239 2.042464 1.012765 3.672512 2.979419 2.516054 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749077 + H ( 9) 2.319394 2.920922 + H ( 10) 2.919573 2.471350 1.620917 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17791 function pairs ( 22271 Cartesian) + Smallest overlap matrix eigenvalue = 8.46E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0915672224 3.49E-02 + 2 -134.9339742377 1.34E-02 + 3 -135.0997985323 4.01E-03 + 4 -135.1225770641 2.88E-03 + 5 -135.1522268431 2.87E-04 + 6 -135.1525264985 5.89E-05 + 7 -135.1525413934 8.48E-06 + 8 -135.1525417311 2.98E-06 + 9 -135.1525417655 8.80E-07 + 10 -135.1525417693 1.22E-07 + 11 -135.1525417695 3.47E-08 + 12 -135.1525417695 7.87E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.24 s wall 25.82 s + SCF energy in the final basis set = -135.1525417695 + Total energy in the final basis set = -135.1525417695 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.507 + -0.482 -0.469 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.109 0.121 0.151 0.160 0.178 0.215 + 0.259 0.291 0.304 0.358 0.362 0.368 0.423 0.448 + 0.468 0.483 0.502 0.513 0.527 0.534 0.552 0.586 + 0.596 0.622 0.638 0.672 0.754 0.797 0.810 0.854 + 0.868 0.955 0.970 1.006 1.027 1.055 1.098 1.106 + 1.126 1.178 1.182 1.200 1.204 1.219 1.250 1.302 + 1.321 1.334 1.342 1.367 1.407 1.436 1.463 1.496 + 1.561 1.566 1.605 1.623 1.688 1.753 1.867 1.876 + 2.244 2.286 2.295 2.335 2.418 2.439 2.484 2.544 + 2.604 2.658 2.665 2.676 2.792 2.805 2.831 2.847 + 2.888 2.916 2.937 2.987 2.994 3.007 3.074 3.094 + 3.104 3.111 3.146 3.208 3.222 3.234 3.271 3.306 + 3.316 3.331 3.365 3.397 3.432 3.441 3.471 3.494 + 3.502 3.529 3.539 3.627 3.633 3.662 3.690 3.737 + 3.765 3.779 3.817 3.824 3.852 3.881 3.906 3.922 + 3.931 3.956 3.999 4.019 4.040 4.081 4.117 4.130 + 4.147 4.190 4.200 4.247 4.266 4.310 4.319 4.353 + 4.373 4.459 4.483 4.689 4.710 4.750 4.763 4.811 + 4.832 4.864 4.883 4.929 4.970 5.031 5.095 5.135 + 5.187 5.256 5.267 5.305 5.314 5.357 5.379 5.448 + 5.516 5.556 5.670 5.747 5.766 5.803 5.810 5.886 + 6.029 6.064 6.149 6.722 12.116 12.845 13.420 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.507 + -0.482 -0.469 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.109 0.121 0.151 0.160 0.178 0.215 + 0.259 0.291 0.304 0.358 0.362 0.368 0.423 0.448 + 0.468 0.483 0.502 0.513 0.527 0.534 0.552 0.586 + 0.596 0.622 0.638 0.672 0.754 0.797 0.810 0.854 + 0.868 0.955 0.970 1.006 1.027 1.055 1.098 1.106 + 1.126 1.178 1.182 1.200 1.204 1.219 1.250 1.302 + 1.321 1.334 1.342 1.367 1.407 1.436 1.463 1.496 + 1.561 1.566 1.605 1.623 1.688 1.753 1.867 1.876 + 2.244 2.286 2.295 2.335 2.418 2.439 2.484 2.544 + 2.604 2.658 2.665 2.676 2.792 2.805 2.831 2.847 + 2.888 2.916 2.937 2.987 2.994 3.007 3.074 3.094 + 3.104 3.111 3.146 3.208 3.222 3.234 3.271 3.306 + 3.316 3.331 3.365 3.397 3.432 3.441 3.471 3.494 + 3.502 3.529 3.539 3.627 3.633 3.662 3.690 3.737 + 3.765 3.779 3.817 3.824 3.852 3.881 3.906 3.922 + 3.931 3.956 3.999 4.019 4.040 4.081 4.117 4.130 + 4.147 4.190 4.200 4.247 4.266 4.310 4.319 4.353 + 4.373 4.459 4.483 4.689 4.710 4.750 4.763 4.811 + 4.832 4.864 4.883 4.929 4.970 5.031 5.095 5.135 + 5.187 5.256 5.267 5.305 5.314 5.357 5.379 5.448 + 5.516 5.556 5.670 5.747 5.766 5.803 5.810 5.886 + 6.029 6.064 6.149 6.722 12.116 12.845 13.420 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324209 0.000000 + 2 C -0.131438 0.000000 + 3 N -0.417411 0.000000 + 4 H 0.099473 0.000000 + 5 H 0.102433 0.000000 + 6 H 0.100308 0.000000 + 7 H 0.115280 0.000000 + 8 H 0.114693 0.000000 + 9 H 0.171465 0.000000 + 10 H 0.169408 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7899 Y -0.3444 Z -0.9506 + Tot 1.2830 + Quadrupole Moments (Debye-Ang) + XX -23.1634 XY 0.6077 YY -19.3565 + XZ 2.9003 YZ -0.4080 ZZ -21.3152 + Octopole Moments (Debye-Ang^2) + XXX 0.3220 XXY 0.7036 XYY -2.6818 + YYY -0.6439 XXZ -6.4240 XYZ 0.0154 + YYZ -0.9240 XZZ -0.5481 YZZ 0.7022 + ZZZ -5.8713 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.3007 XXXY -4.0314 XXYY -35.0502 + XYYY -4.3037 YYYY -49.0199 XXXZ 27.6445 + XXYZ -1.0540 XYYZ 5.5595 YYYZ -5.4213 + XXZZ -40.7504 XYZZ -2.0916 YYZZ -20.1976 + XZZZ 20.1589 YZZZ -3.9172 ZZZZ -59.3119 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003553 -0.0024044 0.0014884 0.0000578 0.0000835 -0.0000674 + 2 0.0006137 -0.0005010 -0.0012593 -0.0000732 -0.0000770 0.0000100 + 3 -0.0000834 0.0014239 -0.0007556 0.0000812 -0.0000179 0.0000530 + 7 8 9 10 + 1 0.0009711 0.0005593 -0.0002467 -0.0000862 + 2 0.0000199 0.0002194 0.0004677 0.0005798 + 3 -0.0013755 0.0002337 0.0010083 -0.0005678 + Max gradient component = 2.404E-03 + RMS gradient = 7.787E-04 + Gradient time: CPU 6.06 s wall 6.53 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1676573025 -0.1111771242 -0.4083870552 + 2 C 0.0274127631 0.3934572560 0.4696115999 + 3 N -1.2323270018 -0.3263241423 0.3166210686 + 4 H 2.0846545495 0.4563305880 -0.2441721216 + 5 H 0.9043926571 -0.0349126900 -1.4641859915 + 6 H 1.3796123413 -1.1601264737 -0.1932728381 + 7 H -0.1561091200 1.4452961074 0.2446993025 + 8 H 0.3282275061 0.3484536212 1.5181300819 + 9 H -1.6293179823 -0.1373445500 -0.5946413174 + 10 H -1.0702061625 -1.3252550594 0.3559550114 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152541769 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 170.000 170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015407 0.045098 0.070628 0.079692 0.082501 0.083471 + 0.113069 0.137676 0.159713 0.159999 0.160000 0.162778 + 0.167027 0.228965 0.325290 0.346171 0.347125 0.347227 + 0.347564 0.348594 0.370802 0.453263 0.455619 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00005834 + Step Taken. Stepsize is 0.047920 + + Maximum Tolerance Cnvgd? + Gradient 0.001158 0.000300 NO + Displacement 0.027764 0.001200 NO + Energy change -0.000082 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.040445 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1663531684 -0.1118214042 -0.4085216026 + 2 C 0.0281214398 0.3948257555 0.4723999366 + 3 N -1.2356109690 -0.3218374191 0.3191980213 + 4 H 2.0837827259 0.4556175867 -0.2470084727 + 5 H 0.8987473295 -0.0331035794 -1.4631155012 + 6 H 1.3785432871 -1.1612596184 -0.1961730791 + 7 H -0.1567914112 1.4459206545 0.2465114205 + 8 H 0.3266902972 0.3459576033 1.5204727766 + 9 H -1.6157471109 -0.1445682293 -0.6029464318 + 10 H -1.0700919037 -1.3213338170 0.3595406728 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0325413893 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525872 + N ( 3) 2.518554 1.460855 + H ( 4) 1.090757 2.178758 3.455923 + H ( 5) 1.090861 2.165025 2.795621 1.766939 + H ( 6) 1.091530 2.166110 2.793571 1.764721 1.762976 + H ( 7) 2.146239 1.090880 2.072222 2.498887 2.494895 3.057877 + H ( 8) 2.153048 1.090866 2.080816 2.494672 3.061492 2.514950 + H ( 9) 2.789078 2.037061 1.013054 3.764762 2.659887 3.188244 + H ( 10) 2.656036 2.040591 1.013912 3.670475 2.976229 2.516000 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.751186 + H ( 9) 2.319436 2.919347 + H ( 10) 2.916263 2.465487 1.615208 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000025 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17791 function pairs ( 22271 Cartesian) + Smallest overlap matrix eigenvalue = 8.44E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0884679239 3.49E-02 + 2 -134.9335067794 1.34E-02 + 3 -135.0997513664 4.01E-03 + 4 -135.1225940791 2.88E-03 + 5 -135.1522517034 2.92E-04 + 6 -135.1525610905 5.88E-05 + 7 -135.1525759438 8.51E-06 + 8 -135.1525762838 3.03E-06 + 9 -135.1525763193 8.84E-07 + 10 -135.1525763230 1.22E-07 + 11 -135.1525763233 3.41E-08 + 12 -135.1525763233 7.82E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 26.54 s + SCF energy in the final basis set = -135.1525763233 + Total energy in the final basis set = -135.1525763233 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.482 -0.470 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.121 0.151 0.160 0.178 0.214 + 0.259 0.291 0.304 0.357 0.363 0.368 0.421 0.448 + 0.468 0.483 0.501 0.513 0.527 0.534 0.551 0.586 + 0.596 0.622 0.637 0.673 0.755 0.796 0.809 0.854 + 0.868 0.955 0.970 1.006 1.027 1.056 1.097 1.105 + 1.127 1.178 1.181 1.201 1.204 1.219 1.250 1.303 + 1.320 1.332 1.342 1.365 1.407 1.434 1.462 1.495 + 1.561 1.566 1.606 1.623 1.686 1.753 1.865 1.876 + 2.243 2.285 2.296 2.334 2.418 2.438 2.480 2.543 + 2.604 2.658 2.667 2.674 2.793 2.803 2.832 2.846 + 2.889 2.915 2.937 2.984 2.993 3.002 3.073 3.094 + 3.104 3.112 3.145 3.211 3.222 3.234 3.273 3.305 + 3.319 3.330 3.366 3.398 3.434 3.440 3.471 3.491 + 3.502 3.528 3.537 3.629 3.630 3.657 3.691 3.737 + 3.766 3.778 3.816 3.822 3.849 3.881 3.904 3.922 + 3.930 3.956 4.000 4.018 4.041 4.079 4.115 4.126 + 4.145 4.189 4.200 4.245 4.266 4.307 4.317 4.355 + 4.374 4.465 4.486 4.690 4.711 4.750 4.762 4.810 + 4.833 4.862 4.882 4.933 4.970 5.035 5.094 5.133 + 5.187 5.254 5.265 5.304 5.311 5.353 5.375 5.447 + 5.516 5.560 5.658 5.744 5.767 5.802 5.809 5.881 + 6.027 6.056 6.145 6.726 12.119 12.807 13.414 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.482 -0.470 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.121 0.151 0.160 0.178 0.214 + 0.259 0.291 0.304 0.357 0.363 0.368 0.421 0.448 + 0.468 0.483 0.501 0.513 0.527 0.534 0.551 0.586 + 0.596 0.622 0.637 0.673 0.755 0.796 0.809 0.854 + 0.868 0.955 0.970 1.006 1.027 1.056 1.097 1.105 + 1.127 1.178 1.181 1.201 1.204 1.219 1.250 1.303 + 1.320 1.332 1.342 1.365 1.407 1.434 1.462 1.495 + 1.561 1.566 1.606 1.623 1.686 1.753 1.865 1.876 + 2.243 2.285 2.296 2.334 2.418 2.438 2.480 2.543 + 2.604 2.658 2.667 2.674 2.793 2.803 2.832 2.846 + 2.889 2.915 2.937 2.984 2.993 3.002 3.073 3.094 + 3.104 3.112 3.145 3.211 3.222 3.234 3.273 3.305 + 3.319 3.330 3.366 3.398 3.434 3.440 3.471 3.491 + 3.502 3.528 3.537 3.629 3.630 3.657 3.691 3.737 + 3.766 3.778 3.816 3.822 3.849 3.881 3.904 3.922 + 3.930 3.956 4.000 4.018 4.041 4.079 4.115 4.126 + 4.145 4.189 4.200 4.245 4.266 4.307 4.317 4.355 + 4.374 4.465 4.486 4.690 4.711 4.750 4.762 4.810 + 4.833 4.862 4.882 4.933 4.970 5.035 5.094 5.133 + 5.187 5.254 5.265 5.304 5.311 5.353 5.375 5.447 + 5.516 5.560 5.658 5.744 5.767 5.802 5.809 5.881 + 6.027 6.056 6.145 6.726 12.119 12.807 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324912 0.000000 + 2 C -0.132354 0.000000 + 3 N -0.414982 0.000000 + 4 H 0.099826 0.000000 + 5 H 0.102451 0.000000 + 6 H 0.100729 0.000000 + 7 H 0.115701 0.000000 + 8 H 0.115426 0.000000 + 9 H 0.170030 0.000000 + 10 H 0.168086 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8272 Y -0.3568 Z -0.9552 + Tot 1.3130 + Quadrupole Moments (Debye-Ang) + XX -23.2623 XY 0.6246 YY -19.3693 + XZ 2.8991 YZ -0.4053 ZZ -21.2822 + Octopole Moments (Debye-Ang^2) + XXX 0.7098 XXY 0.6434 XYY -2.6368 + YYY -0.6790 XXZ -6.4412 XYZ 0.0089 + YYZ -0.9599 XZZ -0.5483 YZZ 0.6621 + ZZZ -5.9173 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.8341 XXXY -3.9104 XXYY -35.0369 + XYYY -4.2973 YYYY -49.0173 XXXZ 27.6462 + XXYZ -1.0644 XYYZ 5.5730 YYYZ -5.4501 + XXZZ -40.7690 XYZZ -2.0416 YYZZ -20.2141 + XZZZ 20.2375 YZZZ -3.9703 ZZZZ -59.4413 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001947 -0.0015596 0.0005696 0.0000092 -0.0000443 0.0000218 + 2 0.0002094 0.0001458 -0.0000813 -0.0000297 -0.0000079 -0.0000359 + 3 -0.0002831 0.0020353 0.0009350 0.0000802 -0.0000013 -0.0000543 + 7 8 9 10 + 1 0.0004950 0.0002512 -0.0000505 0.0001129 + 2 -0.0002526 -0.0000682 0.0000154 0.0001051 + 3 -0.0016048 -0.0001040 0.0002124 -0.0012155 + Max gradient component = 2.035E-03 + RMS gradient = 6.452E-04 + Gradient time: CPU 6.09 s wall 6.60 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1663531684 -0.1118214042 -0.4085216026 + 2 C 0.0281214398 0.3948257555 0.4723999366 + 3 N -1.2356109690 -0.3218374191 0.3191980213 + 4 H 2.0837827259 0.4556175867 -0.2470084727 + 5 H 0.8987473295 -0.0331035794 -1.4631155012 + 6 H 1.3785432871 -1.1612596184 -0.1961730791 + 7 H -0.1567914112 1.4459206545 0.2465114205 + 8 H 0.3266902972 0.3459576033 1.5204727766 + 9 H -1.6157471109 -0.1445682293 -0.6029464318 + 10 H -1.0700919037 -1.3213338170 0.3595406728 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152576323 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 170.000 170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016544 0.045164 0.066578 0.076697 0.082404 0.083455 + 0.097775 0.137223 0.159859 0.159999 0.160182 0.163051 + 0.165858 0.227591 0.326592 0.343675 0.346956 0.347131 + 0.347461 0.347701 0.369770 0.452855 0.455173 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000789 + Step Taken. Stepsize is 0.010704 + + Maximum Tolerance Cnvgd? + Gradient 0.000607 0.000300 NO + Displacement 0.007693 0.001200 NO + Energy change -0.000035 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007657 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1663838043 -0.1122277164 -0.4085823228 + 2 C 0.0290727699 0.3952644420 0.4721489530 + 3 N -1.2363127603 -0.3213143483 0.3200193121 + 4 H 2.0838976870 0.4554132874 -0.2483863878 + 5 H 0.8983297502 -0.0339338548 -1.4631038451 + 6 H 1.3783422358 -1.1614656559 -0.1954511279 + 7 H -0.1581105782 1.4463665056 0.2483273498 + 8 H 0.3261075992 0.3461820507 1.5206187474 + 9 H -1.6143740205 -0.1448844295 -0.6035078080 + 10 H -1.0693396343 -1.3210027480 0.3582748699 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0187236574 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525356 + N ( 3) 2.519430 1.462132 + H ( 4) 1.090739 2.178324 3.456904 + H ( 5) 1.090871 2.164491 2.796214 1.766514 + H ( 6) 1.091445 2.165555 2.794277 1.764910 1.763146 + H ( 7) 2.148262 1.090848 2.071800 2.501063 2.497269 3.059153 + H ( 8) 2.153606 1.090838 2.080420 2.496224 3.061785 2.514974 + H ( 9) 2.787773 2.037085 1.013390 3.763467 2.657987 3.186895 + H ( 10) 2.654744 2.040845 1.014259 3.669686 2.974170 2.514600 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.750314 + H ( 9) 2.319139 2.918652 + H ( 10) 2.915606 2.465324 1.614107 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000025 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17791 function pairs ( 22271 Cartesian) + Smallest overlap matrix eigenvalue = 8.44E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0873146480 3.49E-02 + 2 -134.9333623675 1.34E-02 + 3 -135.0997271085 4.01E-03 + 4 -135.1225881236 2.88E-03 + 5 -135.1522534942 2.93E-04 + 6 -135.1525659109 5.88E-05 + 7 -135.1525807666 8.54E-06 + 8 -135.1525811081 3.07E-06 + 9 -135.1525811444 8.82E-07 + 10 -135.1525811481 1.22E-07 + 11 -135.1525811483 3.41E-08 + 12 -135.1525811484 7.81E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 25.96 s + SCF energy in the final basis set = -135.1525811484 + Total energy in the final basis set = -135.1525811484 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.569 -0.506 + -0.482 -0.470 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.121 0.151 0.160 0.178 0.214 + 0.259 0.291 0.303 0.357 0.363 0.367 0.420 0.448 + 0.468 0.483 0.501 0.513 0.527 0.534 0.551 0.586 + 0.596 0.622 0.637 0.673 0.755 0.795 0.809 0.854 + 0.868 0.955 0.970 1.006 1.027 1.056 1.097 1.105 + 1.126 1.178 1.181 1.201 1.204 1.219 1.251 1.304 + 1.320 1.332 1.342 1.365 1.407 1.434 1.462 1.495 + 1.561 1.566 1.606 1.623 1.685 1.753 1.865 1.875 + 2.243 2.284 2.296 2.334 2.418 2.438 2.480 2.543 + 2.605 2.658 2.668 2.674 2.792 2.802 2.831 2.845 + 2.889 2.915 2.938 2.983 2.993 3.002 3.072 3.094 + 3.104 3.112 3.145 3.211 3.222 3.235 3.273 3.305 + 3.319 3.329 3.366 3.399 3.435 3.439 3.470 3.490 + 3.502 3.528 3.536 3.629 3.629 3.656 3.691 3.738 + 3.765 3.777 3.815 3.822 3.849 3.881 3.903 3.922 + 3.930 3.956 4.000 4.018 4.041 4.079 4.114 4.126 + 4.145 4.188 4.200 4.244 4.267 4.306 4.316 4.356 + 4.374 4.466 4.486 4.690 4.710 4.750 4.762 4.810 + 4.831 4.861 4.882 4.934 4.971 5.036 5.094 5.132 + 5.186 5.253 5.265 5.303 5.310 5.352 5.375 5.447 + 5.516 5.560 5.655 5.743 5.768 5.801 5.809 5.880 + 6.026 6.055 6.143 6.726 12.116 12.791 13.414 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.569 -0.506 + -0.482 -0.470 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.121 0.151 0.160 0.178 0.214 + 0.259 0.291 0.303 0.357 0.363 0.367 0.420 0.448 + 0.468 0.483 0.501 0.513 0.527 0.534 0.551 0.586 + 0.596 0.622 0.637 0.673 0.755 0.795 0.809 0.854 + 0.868 0.955 0.970 1.006 1.027 1.056 1.097 1.105 + 1.126 1.178 1.181 1.201 1.204 1.219 1.251 1.304 + 1.320 1.332 1.342 1.365 1.407 1.434 1.462 1.495 + 1.561 1.566 1.606 1.623 1.685 1.753 1.865 1.875 + 2.243 2.284 2.296 2.334 2.418 2.438 2.480 2.543 + 2.605 2.658 2.668 2.674 2.792 2.802 2.831 2.845 + 2.889 2.915 2.938 2.983 2.993 3.002 3.072 3.094 + 3.104 3.112 3.145 3.211 3.222 3.235 3.273 3.305 + 3.319 3.329 3.366 3.399 3.435 3.439 3.470 3.490 + 3.502 3.528 3.536 3.629 3.629 3.656 3.691 3.738 + 3.765 3.777 3.815 3.822 3.849 3.881 3.903 3.922 + 3.930 3.956 4.000 4.018 4.041 4.079 4.114 4.126 + 4.145 4.188 4.200 4.244 4.267 4.306 4.316 4.356 + 4.374 4.466 4.486 4.690 4.710 4.750 4.762 4.810 + 4.831 4.861 4.882 4.934 4.971 5.036 5.094 5.132 + 5.186 5.253 5.265 5.303 5.310 5.352 5.375 5.447 + 5.516 5.560 5.655 5.743 5.768 5.801 5.809 5.880 + 6.026 6.055 6.143 6.726 12.116 12.791 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324894 0.000000 + 2 C -0.132590 0.000000 + 3 N -0.414742 0.000000 + 4 H 0.099945 0.000000 + 5 H 0.102489 0.000000 + 6 H 0.100895 0.000000 + 7 H 0.115826 0.000000 + 8 H 0.115559 0.000000 + 9 H 0.169742 0.000000 + 10 H 0.167770 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8367 Y -0.3564 Z -0.9590 + Tot 1.3217 + Quadrupole Moments (Debye-Ang) + XX -23.2751 XY 0.6193 YY -19.3695 + XZ 2.8986 YZ -0.3980 ZZ -21.2828 + Octopole Moments (Debye-Ang^2) + XXX 0.7711 XXY 0.6466 XYY -2.6286 + YYY -0.6771 XXZ -6.4537 XYZ 0.0002 + YYZ -0.9646 XZZ -0.5412 YZZ 0.6647 + ZZZ -5.9306 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.9335 XXXY -3.9037 XXYY -35.0476 + XYYY -4.3057 YYYY -49.0273 XXXZ 27.6495 + XXYZ -1.0651 XYYZ 5.5825 YYYZ -5.4442 + XXZZ -40.7874 XYZZ -2.0404 YYZZ -20.2189 + XZZZ 20.2516 YZZZ -3.9756 ZZZZ -59.4521 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001942 -0.0005982 -0.0000081 -0.0000106 -0.0000374 0.0000046 + 2 0.0000109 0.0003166 0.0000426 0.0000016 0.0000382 -0.0000099 + 3 -0.0001459 0.0015652 0.0014082 0.0000387 0.0000039 -0.0000557 + 7 8 9 10 + 1 0.0002390 0.0000638 -0.0000220 0.0001748 + 2 -0.0002659 -0.0000219 -0.0000485 -0.0000636 + 3 -0.0013865 -0.0000772 0.0000084 -0.0013593 + Max gradient component = 1.565E-03 + RMS gradient = 5.448E-04 + Gradient time: CPU 6.08 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1663838043 -0.1122277164 -0.4085823228 + 2 C 0.0290727699 0.3952644420 0.4721489530 + 3 N -1.2363127603 -0.3213143483 0.3200193121 + 4 H 2.0838976870 0.4554132874 -0.2483863878 + 5 H 0.8983297502 -0.0339338548 -1.4631038451 + 6 H 1.3783422358 -1.1614656559 -0.1954511279 + 7 H -0.1581105782 1.4463665056 0.2483273498 + 8 H 0.3261075992 0.3461820507 1.5206187474 + 9 H -1.6143740205 -0.1448844295 -0.6035078080 + 10 H -1.0693396343 -1.3210027480 0.3582748699 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152581148 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 170.000 170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017262 0.040414 0.058288 0.074976 0.082536 0.083424 + 0.096821 0.137500 0.159808 0.160017 0.160227 0.161256 + 0.165629 0.228683 0.328078 0.345826 0.347093 0.347281 + 0.347415 0.348685 0.357089 0.453663 0.457376 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000105 + Step Taken. Stepsize is 0.004517 + + Maximum Tolerance Cnvgd? + Gradient 0.000169 0.000300 YES + Displacement 0.002088 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004408 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1662437595 -0.1123384849 -0.4085595152 + 2 C 0.0293855914 0.3953453946 0.4718502625 + 3 N -1.2363022013 -0.3214389331 0.3200964815 + 4 H 2.0837787216 0.4554879075 -0.2490690407 + 5 H 0.8983375737 -0.0348141826 -1.4631814089 + 6 H 1.3782563979 -1.1613536986 -0.1945564568 + 7 H -0.1584240142 1.4466132465 0.2492609672 + 8 H 0.3259148145 0.3463199324 1.5205636743 + 9 H -1.6145529143 -0.1443478487 -0.6032544483 + 10 H -1.0686408757 -1.3210758002 0.3572072248 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0202233084 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524897 + N ( 3) 2.519303 1.462455 + H ( 4) 1.090749 2.178043 3.456950 + H ( 5) 1.090876 2.164362 2.796233 1.766277 + H ( 6) 1.091412 2.164916 2.793965 1.764911 1.763185 + H ( 7) 2.148907 1.090863 2.071919 2.501627 2.498766 3.059388 + H ( 8) 2.153610 1.090932 2.080275 2.496718 3.061971 2.514387 + H ( 9) 2.787788 2.037070 1.013416 3.763364 2.658212 3.187200 + H ( 10) 2.653706 2.040810 1.014279 3.668992 2.972758 2.513416 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749697 + H ( 9) 2.319106 2.918351 + H ( 10) 2.915519 2.465440 1.614062 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000025 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17791 function pairs ( 22271 Cartesian) + Smallest overlap matrix eigenvalue = 8.44E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0874145824 3.49E-02 + 2 -134.9333558564 1.34E-02 + 3 -135.0997209918 4.01E-03 + 4 -135.1225869889 2.88E-03 + 5 -135.1522539711 2.93E-04 + 6 -135.1525665278 5.88E-05 + 7 -135.1525813937 8.55E-06 + 8 -135.1525817357 3.07E-06 + 9 -135.1525817721 8.81E-07 + 10 -135.1525817759 1.22E-07 + 11 -135.1525817761 3.41E-08 + 12 -135.1525817761 7.80E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.24 s wall 25.88 s + SCF energy in the final basis set = -135.1525817761 + Total energy in the final basis set = -135.1525817761 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.569 -0.506 + -0.482 -0.470 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.121 0.151 0.160 0.178 0.214 + 0.259 0.291 0.303 0.357 0.363 0.367 0.420 0.448 + 0.468 0.483 0.501 0.513 0.527 0.534 0.551 0.586 + 0.596 0.622 0.636 0.673 0.755 0.795 0.809 0.854 + 0.868 0.955 0.970 1.006 1.027 1.056 1.097 1.105 + 1.126 1.178 1.181 1.201 1.204 1.219 1.251 1.304 + 1.320 1.333 1.342 1.365 1.407 1.434 1.462 1.495 + 1.561 1.566 1.606 1.623 1.685 1.753 1.865 1.874 + 2.243 2.284 2.296 2.334 2.418 2.438 2.480 2.543 + 2.605 2.658 2.668 2.674 2.792 2.802 2.831 2.845 + 2.889 2.915 2.938 2.983 2.993 3.002 3.072 3.093 + 3.103 3.112 3.145 3.212 3.222 3.235 3.273 3.305 + 3.319 3.330 3.366 3.399 3.435 3.439 3.470 3.490 + 3.502 3.528 3.535 3.628 3.629 3.656 3.691 3.738 + 3.765 3.777 3.814 3.822 3.849 3.881 3.903 3.923 + 3.931 3.956 4.000 4.018 4.041 4.079 4.114 4.126 + 4.145 4.188 4.199 4.244 4.267 4.306 4.316 4.356 + 4.374 4.467 4.486 4.690 4.710 4.750 4.762 4.811 + 4.830 4.861 4.882 4.934 4.971 5.036 5.094 5.132 + 5.186 5.252 5.265 5.303 5.310 5.352 5.375 5.447 + 5.516 5.560 5.654 5.743 5.768 5.801 5.810 5.880 + 6.025 6.054 6.143 6.726 12.116 12.787 13.416 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.569 -0.506 + -0.482 -0.470 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.121 0.151 0.160 0.178 0.214 + 0.259 0.291 0.303 0.357 0.363 0.367 0.420 0.448 + 0.468 0.483 0.501 0.513 0.527 0.534 0.551 0.586 + 0.596 0.622 0.636 0.673 0.755 0.795 0.809 0.854 + 0.868 0.955 0.970 1.006 1.027 1.056 1.097 1.105 + 1.126 1.178 1.181 1.201 1.204 1.219 1.251 1.304 + 1.320 1.333 1.342 1.365 1.407 1.434 1.462 1.495 + 1.561 1.566 1.606 1.623 1.685 1.753 1.865 1.874 + 2.243 2.284 2.296 2.334 2.418 2.438 2.480 2.543 + 2.605 2.658 2.668 2.674 2.792 2.802 2.831 2.845 + 2.889 2.915 2.938 2.983 2.993 3.002 3.072 3.093 + 3.103 3.112 3.145 3.212 3.222 3.235 3.273 3.305 + 3.319 3.330 3.366 3.399 3.435 3.439 3.470 3.490 + 3.502 3.528 3.535 3.628 3.629 3.656 3.691 3.738 + 3.765 3.777 3.814 3.822 3.849 3.881 3.903 3.923 + 3.931 3.956 4.000 4.018 4.041 4.079 4.114 4.126 + 4.145 4.188 4.199 4.244 4.267 4.306 4.316 4.356 + 4.374 4.467 4.486 4.690 4.710 4.750 4.762 4.811 + 4.830 4.861 4.882 4.934 4.971 5.036 5.094 5.132 + 5.186 5.252 5.265 5.303 5.310 5.352 5.375 5.447 + 5.516 5.560 5.654 5.743 5.768 5.801 5.810 5.880 + 6.025 6.054 6.143 6.726 12.116 12.787 13.416 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324836 0.000000 + 2 C -0.132616 0.000000 + 3 N -0.414759 0.000000 + 4 H 0.099950 0.000000 + 5 H 0.102512 0.000000 + 6 H 0.100923 0.000000 + 7 H 0.115838 0.000000 + 8 H 0.115541 0.000000 + 9 H 0.169721 0.000000 + 10 H 0.167726 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8386 Y -0.3550 Z -0.9606 + Tot 1.3236 + Quadrupole Moments (Debye-Ang) + XX -23.2748 XY 0.6147 YY -19.3689 + XZ 2.8982 YZ -0.3946 ZZ -21.2850 + Octopole Moments (Debye-Ang^2) + XXX 0.7748 XXY 0.6550 XYY -2.6260 + YYY -0.6723 XXZ -6.4585 XYZ -0.0042 + YYZ -0.9638 XZZ -0.5372 YZZ 0.6688 + ZZZ -5.9333 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.9058 XXXY -3.9142 XXYY -35.0493 + XYYY -4.3095 YYYY -49.0320 XXXZ 27.6413 + XXYZ -1.0649 XYYZ 5.5849 YYYZ -5.4396 + XXZZ -40.7855 XYZZ -2.0444 YYZZ -20.2197 + XZZZ 20.2445 YZZZ -3.9745 ZZZZ -59.4453 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000508 -0.0002577 -0.0001587 -0.0000104 -0.0000080 -0.0000126 + 2 -0.0000141 0.0002793 -0.0000329 0.0000130 0.0000479 0.0000101 + 3 -0.0000358 0.0012412 0.0014725 0.0000158 -0.0000023 -0.0000399 + 7 8 9 10 + 1 0.0001923 0.0000040 -0.0000034 0.0002037 + 2 -0.0002429 0.0000237 -0.0000277 -0.0000564 + 3 -0.0012649 -0.0000188 -0.0000002 -0.0013678 + Max gradient component = 1.473E-03 + RMS gradient = 5.001E-04 + Gradient time: CPU 6.02 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1662437595 -0.1123384849 -0.4085595152 + 2 C 0.0293855914 0.3953453946 0.4718502625 + 3 N -1.2363022013 -0.3214389331 0.3200964815 + 4 H 2.0837787216 0.4554879075 -0.2490690407 + 5 H 0.8983375737 -0.0348141826 -1.4631814089 + 6 H 1.3782563979 -1.1613536986 -0.1945564568 + 7 H -0.1584240142 1.4466132465 0.2492609672 + 8 H 0.3259148145 0.3463199324 1.5205636743 + 9 H -1.6145529143 -0.1443478487 -0.6032544483 + 10 H -1.0686408757 -1.3210758002 0.3572072248 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152581776 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 170.000 170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017274 0.026664 0.066118 0.076088 0.082478 0.083436 + 0.105463 0.137538 0.157945 0.159927 0.160038 0.163508 + 0.165683 0.228588 0.322154 0.345958 0.347025 0.347190 + 0.347455 0.348461 0.355962 0.453261 0.455602 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002575 + + Maximum Tolerance Cnvgd? + Gradient 0.000047 0.000300 YES + Displacement 0.001468 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524897 + N ( 3) 2.519303 1.462455 + H ( 4) 1.090749 2.178043 3.456950 + H ( 5) 1.090876 2.164362 2.796233 1.766277 + H ( 6) 1.091412 2.164916 2.793965 1.764911 1.763185 + H ( 7) 2.148907 1.090863 2.071919 2.501627 2.498766 3.059388 + H ( 8) 2.153610 1.090932 2.080275 2.496718 3.061971 2.514387 + H ( 9) 2.787788 2.037070 1.013416 3.763364 2.658212 3.187200 + H ( 10) 2.653706 2.040810 1.014279 3.668992 2.972758 2.513416 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749697 + H ( 9) 2.319106 2.918351 + H ( 10) 2.915519 2.465440 1.614062 + + Final energy is -135.152581776114 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1662437595 -0.1123384849 -0.4085595152 + 2 C 0.0293855914 0.3953453946 0.4718502625 + 3 N -1.2363022013 -0.3214389331 0.3200964815 + 4 H 2.0837787216 0.4554879075 -0.2490690407 + 5 H 0.8983375737 -0.0348141826 -1.4631814089 + 6 H 1.3782563979 -1.1613536986 -0.1945564568 + 7 H -0.1584240142 1.4466132465 0.2492609672 + 8 H 0.3259148145 0.3463199324 1.5205636743 + 9 H -1.6145529143 -0.1443478487 -0.6032544483 + 10 H -1.0686408757 -1.3210758002 0.3572072248 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090863 +H 1 1.090932 2 106.633998 +N 1 1.462455 2 107.587301 3 -115.934965 0 +H 4 1.013416 1 109.385468 2 -54.758282 0 +H 4 1.014279 1 109.645015 2 -169.999992 0 +C 1 1.524897 2 109.353267 3 118.565900 0 +H 7 1.090749 1 111.678544 2 -59.161746 0 +H 7 1.090876 1 110.573908 2 61.277633 0 +H 7 1.091412 1 110.586000 2 -179.405592 0 +$end + +PES scan, value: 170.0000 energy: -135.1525817761 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524897 + N ( 3) 2.519303 1.462455 + H ( 4) 1.090749 2.178043 3.456950 + H ( 5) 1.090876 2.164362 2.796233 1.766277 + H ( 6) 1.091412 2.164916 2.793965 1.764911 1.763185 + H ( 7) 2.148907 1.090863 2.071919 2.501627 2.498766 3.059388 + H ( 8) 2.153610 1.090932 2.080275 2.496718 3.061971 2.514387 + H ( 9) 2.787788 2.037070 1.013416 3.763364 2.658212 3.187200 + H ( 10) 2.653706 2.040810 1.014279 3.668992 2.972758 2.513416 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749697 + H ( 9) 2.319106 2.918351 + H ( 10) 2.915519 2.465440 1.614062 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000025 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0874145848 3.49E-02 + 2 -134.9333558589 1.34E-02 + 3 -135.0997209942 4.01E-03 + 4 -135.1225869914 2.88E-03 + 5 -135.1522539736 2.93E-04 + 6 -135.1525665302 5.88E-05 + 7 -135.1525813962 8.55E-06 + 8 -135.1525817382 3.07E-06 + 9 -135.1525817746 8.81E-07 + 10 -135.1525817784 1.22E-07 + 11 -135.1525817786 3.41E-08 + 12 -135.1525817786 7.80E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.06 s wall 24.45 s + SCF energy in the final basis set = -135.1525817786 + Total energy in the final basis set = -135.1525817786 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.569 -0.506 + -0.482 -0.470 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.121 0.151 0.160 0.178 0.214 + 0.259 0.291 0.303 0.357 0.363 0.367 0.420 0.448 + 0.468 0.483 0.501 0.513 0.527 0.534 0.551 0.586 + 0.596 0.622 0.636 0.673 0.755 0.795 0.809 0.854 + 0.868 0.955 0.970 1.006 1.027 1.056 1.097 1.105 + 1.126 1.178 1.181 1.201 1.204 1.219 1.251 1.304 + 1.320 1.333 1.342 1.365 1.407 1.434 1.462 1.495 + 1.561 1.566 1.606 1.623 1.685 1.753 1.865 1.874 + 2.243 2.284 2.296 2.334 2.418 2.438 2.480 2.543 + 2.605 2.658 2.668 2.674 2.792 2.802 2.831 2.845 + 2.889 2.915 2.938 2.983 2.993 3.002 3.072 3.093 + 3.103 3.112 3.145 3.212 3.222 3.235 3.273 3.305 + 3.319 3.330 3.366 3.399 3.435 3.439 3.470 3.490 + 3.502 3.528 3.535 3.628 3.629 3.656 3.691 3.738 + 3.765 3.777 3.814 3.822 3.849 3.881 3.903 3.923 + 3.931 3.956 4.000 4.018 4.041 4.079 4.114 4.126 + 4.145 4.188 4.199 4.244 4.267 4.306 4.316 4.356 + 4.374 4.467 4.486 4.690 4.710 4.750 4.762 4.811 + 4.830 4.861 4.882 4.934 4.971 5.036 5.094 5.132 + 5.186 5.252 5.265 5.303 5.310 5.352 5.375 5.447 + 5.516 5.560 5.654 5.743 5.768 5.801 5.810 5.880 + 6.025 6.054 6.143 6.726 12.116 12.787 13.416 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.569 -0.506 + -0.482 -0.470 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.121 0.151 0.160 0.178 0.214 + 0.259 0.291 0.303 0.357 0.363 0.367 0.420 0.448 + 0.468 0.483 0.501 0.513 0.527 0.534 0.551 0.586 + 0.596 0.622 0.636 0.673 0.755 0.795 0.809 0.854 + 0.868 0.955 0.970 1.006 1.027 1.056 1.097 1.105 + 1.126 1.178 1.181 1.201 1.204 1.219 1.251 1.304 + 1.320 1.333 1.342 1.365 1.407 1.434 1.462 1.495 + 1.561 1.566 1.606 1.623 1.685 1.753 1.865 1.874 + 2.243 2.284 2.296 2.334 2.418 2.438 2.480 2.543 + 2.605 2.658 2.668 2.674 2.792 2.802 2.831 2.845 + 2.889 2.915 2.938 2.983 2.993 3.002 3.072 3.093 + 3.103 3.112 3.145 3.212 3.222 3.235 3.273 3.305 + 3.319 3.330 3.366 3.399 3.435 3.439 3.470 3.490 + 3.502 3.528 3.535 3.628 3.629 3.656 3.691 3.738 + 3.765 3.777 3.814 3.822 3.849 3.881 3.903 3.923 + 3.931 3.956 4.000 4.018 4.041 4.079 4.114 4.126 + 4.145 4.188 4.199 4.244 4.267 4.306 4.316 4.356 + 4.374 4.467 4.486 4.690 4.710 4.750 4.762 4.811 + 4.830 4.861 4.882 4.934 4.971 5.036 5.094 5.132 + 5.186 5.252 5.265 5.303 5.310 5.352 5.375 5.447 + 5.516 5.560 5.654 5.743 5.768 5.801 5.810 5.880 + 6.025 6.054 6.143 6.726 12.116 12.787 13.416 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324836 0.000000 + 2 C -0.132616 0.000000 + 3 N -0.414759 0.000000 + 4 H 0.099950 0.000000 + 5 H 0.102512 0.000000 + 6 H 0.100923 0.000000 + 7 H 0.115838 0.000000 + 8 H 0.115541 0.000000 + 9 H 0.169721 0.000000 + 10 H 0.167726 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8386 Y -0.3550 Z -0.9606 + Tot 1.3236 + Quadrupole Moments (Debye-Ang) + XX -23.2748 XY 0.6147 YY -19.3689 + XZ 2.8982 YZ -0.3946 ZZ -21.2850 + Octopole Moments (Debye-Ang^2) + XXX 0.7748 XXY 0.6550 XYY -2.6260 + YYY -0.6723 XXZ -6.4585 XYZ -0.0042 + YYZ -0.9638 XZZ -0.5372 YZZ 0.6688 + ZZZ -5.9333 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.9058 XXXY -3.9142 XXYY -35.0493 + XYYY -4.3095 YYYY -49.0320 XXXZ 27.6413 + XXYZ -1.0649 XYYZ 5.5849 YYYZ -5.4396 + XXZZ -40.7855 XYZZ -2.0444 YYZZ -20.2197 + XZZZ 20.2445 YZZZ -3.9745 ZZZZ -59.4453 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000508 -0.0002577 -0.0001587 -0.0000104 -0.0000080 -0.0000126 + 2 -0.0000141 0.0002793 -0.0000329 0.0000130 0.0000479 0.0000101 + 3 -0.0000358 0.0012412 0.0014725 0.0000158 -0.0000023 -0.0000399 + 7 8 9 10 + 1 0.0001923 0.0000040 -0.0000034 0.0002037 + 2 -0.0002429 0.0000237 -0.0000277 -0.0000564 + 3 -0.0012649 -0.0000188 -0.0000002 -0.0013678 + Max gradient component = 1.473E-03 + RMS gradient = 5.001E-04 + Gradient time: CPU 5.96 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1662437595 -0.1123384849 -0.4085595152 + 2 C 0.0293855914 0.3953453946 0.4718502625 + 3 N -1.2363022013 -0.3214389331 0.3200964815 + 4 H 2.0837787216 0.4554879075 -0.2490690407 + 5 H 0.8983375737 -0.0348141826 -1.4631814089 + 6 H 1.3782563979 -1.1613536986 -0.1945564568 + 7 H -0.1584240142 1.4466132465 0.2492609672 + 8 H 0.3259148145 0.3463199324 1.5205636743 + 9 H -1.6145529143 -0.1443478487 -0.6032544483 + 10 H -1.0686408757 -1.3210758002 0.3572072248 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152581779 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 170.000 180.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.057486 0.070591 0.079541 0.082498 + 0.083507 0.105474 0.137191 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219853 0.298998 0.346500 0.347051 + 0.347116 0.347131 0.347262 0.366587 0.452635 0.454053 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01524648 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01477400 + Step Taken. Stepsize is 0.171954 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171950 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.240028 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1889917229 -0.1117706583 -0.4218822530 + 2 C 0.0389390332 0.3907385587 0.4441230079 + 3 N -1.2336666909 -0.3160323126 0.3037204505 + 4 H 2.1046012658 0.4535805670 -0.2435935784 + 5 H 0.9380553332 -0.0260145938 -1.4800384483 + 6 H 1.3963201886 -1.1626388795 -0.2124087742 + 7 H -0.1892345457 1.4467731809 0.2933497868 + 8 H 0.3106347213 0.3399070253 1.4994853318 + 9 H -1.6388298965 -0.1508926963 -0.6103646842 + 10 H -1.1118142788 -1.3152526587 0.4279669016 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8167994425 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524828 + N ( 3) 2.537222 1.462451 + H ( 4) 1.090756 2.178041 3.469278 + H ( 5) 1.090879 2.164368 2.825293 1.766249 + H ( 6) 1.091416 2.164832 2.810687 1.764880 1.763181 + H ( 7) 2.200028 1.090873 2.049007 2.556643 2.566085 3.094965 + H ( 8) 2.160365 1.090959 2.060334 2.503909 3.066776 2.523279 + H ( 9) 2.834366 2.054317 1.013400 3.809618 2.722547 3.223994 + H ( 10) 2.732091 2.057887 1.014262 3.731634 3.082951 2.593089 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.711661 + H ( 9) 2.338923 2.914235 + H ( 10) 2.915144 2.431268 1.646697 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17787 function pairs ( 22267 Cartesian) + Smallest overlap matrix eigenvalue = 8.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0806725000 3.48E-02 + 2 -134.9330921713 1.34E-02 + 3 -135.0990220129 4.02E-03 + 4 -135.1218096635 2.88E-03 + 5 -135.1515605227 2.90E-04 + 6 -135.1518671019 5.84E-05 + 7 -135.1518818232 8.56E-06 + 8 -135.1518821596 3.19E-06 + 9 -135.1518821992 8.37E-07 + 10 -135.1518822028 1.13E-07 + 11 -135.1518822030 3.15E-08 + 12 -135.1518822029 7.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.02 s wall 25.22 s + SCF energy in the final basis set = -135.1518822029 + Total energy in the final basis set = -135.1518822029 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.982 -0.822 -0.695 -0.569 -0.505 + -0.479 -0.472 -0.423 -0.396 -0.302 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.161 0.177 0.215 + 0.259 0.291 0.302 0.359 0.361 0.368 0.426 0.449 + 0.471 0.484 0.503 0.510 0.528 0.534 0.551 0.586 + 0.596 0.627 0.641 0.674 0.757 0.785 0.815 0.851 + 0.868 0.951 0.970 1.014 1.019 1.051 1.094 1.104 + 1.116 1.172 1.183 1.204 1.209 1.216 1.256 1.307 + 1.323 1.338 1.351 1.363 1.415 1.438 1.453 1.495 + 1.569 1.573 1.605 1.622 1.700 1.742 1.858 1.872 + 2.252 2.279 2.287 2.330 2.410 2.431 2.495 2.543 + 2.602 2.663 2.671 2.674 2.785 2.815 2.827 2.846 + 2.889 2.910 2.936 2.979 2.997 3.013 3.079 3.084 + 3.098 3.113 3.153 3.210 3.220 3.243 3.272 3.302 + 3.310 3.328 3.354 3.398 3.431 3.438 3.471 3.501 + 3.501 3.530 3.549 3.614 3.651 3.663 3.677 3.728 + 3.756 3.765 3.811 3.825 3.855 3.882 3.903 3.922 + 3.935 3.961 3.989 4.025 4.055 4.074 4.124 4.135 + 4.149 4.177 4.191 4.267 4.278 4.308 4.320 4.343 + 4.372 4.449 4.467 4.684 4.711 4.751 4.763 4.797 + 4.823 4.860 4.886 4.924 4.981 5.024 5.097 5.140 + 5.166 5.230 5.263 5.300 5.312 5.358 5.377 5.436 + 5.502 5.542 5.677 5.754 5.780 5.800 5.806 5.880 + 6.026 6.091 6.163 6.694 12.072 12.837 13.386 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.982 -0.822 -0.695 -0.569 -0.505 + -0.479 -0.472 -0.423 -0.396 -0.302 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.161 0.177 0.215 + 0.259 0.291 0.302 0.359 0.361 0.368 0.426 0.449 + 0.471 0.484 0.503 0.510 0.528 0.534 0.551 0.586 + 0.596 0.627 0.641 0.674 0.757 0.785 0.815 0.851 + 0.868 0.951 0.970 1.014 1.019 1.051 1.094 1.104 + 1.116 1.172 1.183 1.204 1.209 1.216 1.256 1.307 + 1.323 1.338 1.351 1.363 1.415 1.438 1.453 1.495 + 1.569 1.573 1.605 1.622 1.700 1.742 1.858 1.872 + 2.252 2.279 2.287 2.330 2.410 2.431 2.495 2.543 + 2.602 2.663 2.671 2.674 2.785 2.815 2.827 2.846 + 2.889 2.910 2.936 2.979 2.997 3.013 3.079 3.084 + 3.098 3.113 3.153 3.210 3.220 3.243 3.272 3.302 + 3.310 3.328 3.354 3.398 3.431 3.438 3.471 3.501 + 3.501 3.530 3.549 3.614 3.651 3.663 3.677 3.728 + 3.756 3.765 3.811 3.825 3.855 3.882 3.903 3.922 + 3.935 3.961 3.989 4.025 4.055 4.074 4.124 4.135 + 4.149 4.177 4.191 4.267 4.278 4.308 4.320 4.343 + 4.372 4.449 4.467 4.684 4.711 4.751 4.763 4.797 + 4.823 4.860 4.886 4.924 4.981 5.024 5.097 5.140 + 5.166 5.230 5.263 5.300 5.312 5.358 5.377 5.436 + 5.502 5.542 5.677 5.754 5.780 5.800 5.806 5.880 + 6.026 6.091 6.163 6.694 12.072 12.837 13.386 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.319065 0.000000 + 2 C -0.136444 0.000000 + 3 N -0.432510 0.000000 + 4 H 0.100286 0.000000 + 5 H 0.101182 0.000000 + 6 H 0.102171 0.000000 + 7 H 0.117865 0.000000 + 8 H 0.116566 0.000000 + 9 H 0.175745 0.000000 + 10 H 0.174202 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7347 Y -0.4057 Z -0.8501 + Tot 1.1946 + Quadrupole Moments (Debye-Ang) + XX -22.9602 XY 0.7112 YY -19.3533 + XZ 2.6979 YZ -0.5043 ZZ -21.2014 + Octopole Moments (Debye-Ang^2) + XXX -0.2952 XXY 0.2627 XYY -2.9733 + YYY -0.7233 XXZ -6.0430 XYZ 0.2680 + YYZ -0.3213 XZZ -0.9543 YZZ 0.5558 + ZZZ -5.1795 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.5145 XXXY -3.1350 XXYY -35.1388 + XYYY -4.2287 YYYY -48.6704 XXXZ 27.9353 + XXYZ -1.4009 XYYZ 5.3409 YYYZ -5.4102 + XXZZ -40.9484 XYZZ -1.8110 YYZZ -19.8197 + XZZZ 20.3909 YZZZ -3.9992 ZZZZ -59.0561 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0024475 0.0064105 -0.0002018 0.0001992 -0.0002559 0.0006692 + 2 -0.0031231 0.0001856 -0.0002814 -0.0001054 0.0001896 -0.0003707 + 3 0.0011084 -0.0079524 -0.0000591 -0.0001337 0.0000833 -0.0004254 + 7 8 9 10 + 1 -0.0045790 -0.0030004 -0.0020271 0.0003378 + 2 -0.0005471 0.0026815 0.0030483 -0.0016773 + 3 0.0057660 -0.0003273 -0.0005485 0.0024886 + Max gradient component = 7.952E-03 + RMS gradient = 2.684E-03 + Gradient time: CPU 5.97 s wall 6.76 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1889917229 -0.1117706583 -0.4218822530 + 2 C 0.0389390332 0.3907385587 0.4441230079 + 3 N -1.2336666909 -0.3160323126 0.3037204505 + 4 H 2.1046012658 0.4535805670 -0.2435935784 + 5 H 0.9380553332 -0.0260145938 -1.4800384483 + 6 H 1.3963201886 -1.1626388795 -0.2124087742 + 7 H -0.1892345457 1.4467731809 0.2933497868 + 8 H 0.3106347213 0.3399070253 1.4994853318 + 9 H -1.6388298965 -0.1508926963 -0.6103646842 + 10 H -1.1118142788 -1.3152526587 0.4279669016 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151882203 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 179.852 180.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.964574 0.044998 0.063142 0.070594 0.080424 0.082563 + 0.083509 0.122381 0.142711 0.160000 0.162479 0.223510 + 0.303731 0.346535 0.347116 0.347123 0.347260 0.347926 + 0.367072 0.453269 0.457023 1.040464 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002729 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00068497 + Step Taken. Stepsize is 0.075125 + + Maximum Tolerance Cnvgd? + Gradient 0.005231 0.000300 NO + Displacement 0.030383 0.001200 NO + Energy change 0.000700 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.089905 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1792831704 -0.1071782927 -0.4206758596 + 2 C 0.0362441829 0.3920986517 0.4496770796 + 3 N -1.2324074054 -0.3175942124 0.2987207160 + 4 H 2.0967742939 0.4543419231 -0.2405933019 + 5 H 0.9281514617 -0.0171177080 -1.4784507277 + 6 H 1.3803102259 -1.1592480381 -0.2133818070 + 7 H -0.1676132092 1.4518691575 0.2877398973 + 8 H 0.3172448897 0.3340212551 1.5035641403 + 9 H -1.6208436594 -0.1692764688 -0.6237929334 + 10 H -1.1131470973 -1.3135187347 0.4375505370 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9533353197 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520963 + N ( 3) 2.525482 1.461482 + H ( 4) 1.090653 2.173967 3.459797 + H ( 5) 1.090901 2.163477 2.813652 1.766421 + H ( 6) 1.090978 2.157044 2.792297 1.765711 1.763323 + H ( 7) 2.178672 1.091281 2.065165 2.530148 2.545202 3.076544 + H ( 8) 2.154174 1.092251 2.068254 2.494652 3.064134 2.511546 + H ( 9) 2.808171 2.052662 1.011886 3.788987 2.692762 3.186755 + H ( 10) 2.728928 2.056788 1.012602 3.726769 3.085225 2.581635 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.721308 + H ( 9) 2.360272 2.921497 + H ( 10) 2.926405 2.428332 1.641187 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000025 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.85E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0883557688 3.49E-02 + 2 -134.9341589384 1.34E-02 + 3 -135.0995793880 4.01E-03 + 4 -135.1223016931 2.88E-03 + 5 -135.1520543649 2.86E-04 + 6 -135.1523509296 5.88E-05 + 7 -135.1523657982 8.49E-06 + 8 -135.1523661317 3.09E-06 + 9 -135.1523661688 8.45E-07 + 10 -135.1523661725 1.10E-07 + 11 -135.1523661726 2.98E-08 + 12 -135.1523661726 6.98E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.04 s wall 25.72 s + SCF energy in the final basis set = -135.1523661726 + Total energy in the final basis set = -135.1523661726 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.982 -0.823 -0.694 -0.570 -0.507 + -0.479 -0.472 -0.423 -0.397 -0.302 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.161 0.178 0.215 + 0.259 0.291 0.303 0.359 0.361 0.368 0.427 0.449 + 0.470 0.483 0.503 0.512 0.528 0.534 0.552 0.586 + 0.596 0.627 0.641 0.675 0.757 0.787 0.816 0.854 + 0.865 0.950 0.970 1.012 1.022 1.053 1.096 1.105 + 1.119 1.177 1.184 1.203 1.209 1.217 1.252 1.306 + 1.322 1.339 1.346 1.363 1.418 1.434 1.456 1.494 + 1.569 1.571 1.605 1.622 1.697 1.746 1.867 1.873 + 2.250 2.283 2.291 2.329 2.413 2.434 2.495 2.543 + 2.606 2.666 2.670 2.675 2.786 2.816 2.829 2.846 + 2.888 2.912 2.937 2.982 2.998 3.013 3.081 3.085 + 3.100 3.112 3.153 3.211 3.223 3.240 3.270 3.304 + 3.311 3.331 3.352 3.398 3.433 3.438 3.474 3.501 + 3.502 3.532 3.553 3.621 3.651 3.661 3.679 3.732 + 3.761 3.773 3.815 3.826 3.854 3.886 3.900 3.924 + 3.936 3.960 3.988 4.025 4.049 4.075 4.127 4.140 + 4.150 4.186 4.194 4.264 4.278 4.310 4.326 4.345 + 4.369 4.450 4.471 4.688 4.702 4.753 4.763 4.808 + 4.821 4.869 4.883 4.920 4.973 5.021 5.097 5.140 + 5.171 5.245 5.265 5.303 5.317 5.363 5.383 5.442 + 5.512 5.546 5.680 5.751 5.780 5.804 5.807 5.886 + 6.026 6.091 6.155 6.700 12.102 12.869 13.419 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.982 -0.823 -0.694 -0.570 -0.507 + -0.479 -0.472 -0.423 -0.397 -0.302 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.161 0.178 0.215 + 0.259 0.291 0.303 0.359 0.361 0.368 0.427 0.449 + 0.470 0.483 0.503 0.512 0.528 0.534 0.552 0.586 + 0.596 0.627 0.641 0.675 0.757 0.787 0.816 0.854 + 0.865 0.950 0.970 1.012 1.022 1.053 1.096 1.105 + 1.119 1.177 1.184 1.203 1.209 1.217 1.252 1.306 + 1.322 1.339 1.346 1.363 1.418 1.434 1.456 1.494 + 1.569 1.571 1.605 1.622 1.697 1.746 1.867 1.873 + 2.250 2.283 2.291 2.329 2.413 2.434 2.495 2.543 + 2.606 2.666 2.670 2.675 2.786 2.816 2.829 2.846 + 2.888 2.912 2.937 2.982 2.998 3.013 3.081 3.085 + 3.100 3.112 3.153 3.211 3.223 3.240 3.270 3.304 + 3.311 3.331 3.352 3.398 3.433 3.438 3.474 3.501 + 3.502 3.532 3.553 3.621 3.651 3.661 3.679 3.732 + 3.761 3.773 3.815 3.826 3.854 3.886 3.900 3.924 + 3.936 3.960 3.988 4.025 4.049 4.075 4.127 4.140 + 4.150 4.186 4.194 4.264 4.278 4.310 4.326 4.345 + 4.369 4.450 4.471 4.688 4.702 4.753 4.763 4.808 + 4.821 4.869 4.883 4.920 4.973 5.021 5.097 5.140 + 5.171 5.245 5.265 5.303 5.317 5.363 5.383 5.442 + 5.512 5.546 5.680 5.751 5.780 5.804 5.807 5.886 + 6.026 6.091 6.155 6.700 12.102 12.869 13.419 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.318967 0.000000 + 2 C -0.135143 0.000000 + 3 N -0.430840 0.000000 + 4 H 0.099394 0.000000 + 5 H 0.101161 0.000000 + 6 H 0.101276 0.000000 + 7 H 0.117582 0.000000 + 8 H 0.115963 0.000000 + 9 H 0.175105 0.000000 + 10 H 0.174468 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7509 Y -0.4208 Z -0.8330 + Tot 1.1978 + Quadrupole Moments (Debye-Ang) + XX -23.0794 XY 0.8032 YY -19.3542 + XZ 2.6997 YZ -0.5346 ZZ -21.1210 + Octopole Moments (Debye-Ang^2) + XXX -0.0036 XXY 0.1664 XYY -2.9255 + YYY -0.7561 XXZ -5.9679 XYZ 0.2755 + YYZ -0.3356 XZZ -0.9761 YZZ 0.4784 + ZZZ -5.1564 + Hexadecapole Moments (Debye-Ang^3) + XXXX -175.7815 XXXY -3.2509 XXYY -34.9467 + XYYY -4.3719 YYYY -48.7264 XXXZ 27.5668 + XXYZ -1.3831 XYYZ 5.2481 YYYZ -5.4771 + XXZZ -40.5591 XYZZ -1.8335 YYZZ -19.8355 + XZZZ 20.1256 YZZZ -4.0305 ZZZZ -59.0457 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001739 0.0044957 0.0004906 -0.0001039 -0.0000612 -0.0000457 + 2 -0.0013959 -0.0000429 -0.0026681 0.0000295 0.0001110 0.0000385 + 3 0.0013129 -0.0062929 -0.0016639 0.0000148 -0.0000125 0.0000358 + 7 8 9 10 + 1 -0.0017421 -0.0014100 -0.0014107 -0.0003865 + 2 0.0001348 0.0021090 0.0021453 -0.0004613 + 3 0.0038730 0.0003993 0.0005022 0.0018313 + Max gradient component = 6.293E-03 + RMS gradient = 1.905E-03 + Gradient time: CPU 6.08 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1792831704 -0.1071782927 -0.4206758596 + 2 C 0.0362441829 0.3920986517 0.4496770796 + 3 N -1.2324074054 -0.3175942124 0.2987207160 + 4 H 2.0967742939 0.4543419231 -0.2405933019 + 5 H 0.9281514617 -0.0171177080 -1.4784507277 + 6 H 1.3803102259 -1.1592480381 -0.2133818070 + 7 H -0.1676132092 1.4518691575 0.2877398973 + 8 H 0.3172448897 0.3340212551 1.5035641403 + 9 H -1.6208436594 -0.1692764688 -0.6237929334 + 10 H -1.1131470973 -1.3135187347 0.4375505370 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152366173 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 180.000 180.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.953902 0.033494 0.045019 0.070595 0.078442 0.082618 + 0.083504 0.108093 0.137267 0.159906 0.160000 0.167103 + 0.228731 0.324699 0.346571 0.347104 0.347117 0.347241 + 0.350894 0.372316 0.453042 0.459801 1.056132 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000006 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00056404 + Step Taken. Stepsize is 0.125232 + + Maximum Tolerance Cnvgd? + Gradient 0.001962 0.000300 NO + Displacement 0.066953 0.001200 NO + Energy change -0.000484 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.125556 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1690341399 -0.1026836964 -0.4196254094 + 2 C 0.0291520978 0.3922832333 0.4602396479 + 3 N -1.2361432505 -0.3115210419 0.2960961778 + 4 H 2.0893980062 0.4544229662 -0.2391842427 + 5 H 0.9146416615 -0.0041111433 -1.4757908463 + 6 H 1.3690563573 -1.1570758384 -0.2227784975 + 7 H -0.1472372182 1.4539719602 0.2776461284 + 8 H 0.3200055518 0.3205570389 1.5107877707 + 9 H -1.5882205247 -0.1949336451 -0.6444441184 + 10 H -1.1156899680 -1.3025123006 0.4574111301 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0723176172 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522657 + N ( 3) 2.518084 1.457140 + H ( 4) 1.090870 2.176619 3.454334 + H ( 5) 1.090833 2.165510 2.803562 1.766211 + H ( 6) 1.091101 2.159252 2.787698 1.765245 1.762345 + H ( 7) 2.154515 1.091621 2.074373 2.503747 2.515578 3.060579 + H ( 8) 2.150925 1.092425 2.072824 2.492202 3.062459 2.507819 + H ( 9) 2.767943 2.044760 1.011023 3.756432 2.644214 3.138313 + H ( 10) 2.725573 2.045239 1.011234 3.720841 3.089557 2.580266 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738845 + H ( 9) 2.376041 2.924394 + H ( 10) 2.927187 2.409394 1.632207 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.66E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0950459882 3.50E-02 + 2 -134.9346900234 1.34E-02 + 3 -135.0999850641 4.01E-03 + 4 -135.1227290172 2.88E-03 + 5 -135.1523929519 2.83E-04 + 6 -135.1526833118 5.88E-05 + 7 -135.1526981861 8.36E-06 + 8 -135.1526985139 2.98E-06 + 9 -135.1526985482 8.62E-07 + 10 -135.1526985519 1.06E-07 + 11 -135.1526985521 2.67E-08 + 12 -135.1526985521 5.89E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.23 s wall 25.15 s + SCF energy in the final basis set = -135.1526985521 + Total energy in the final basis set = -135.1526985521 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.985 -0.823 -0.694 -0.571 -0.507 + -0.479 -0.473 -0.423 -0.398 -0.302 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.215 + 0.260 0.291 0.304 0.359 0.360 0.369 0.425 0.447 + 0.468 0.483 0.502 0.513 0.528 0.535 0.552 0.586 + 0.596 0.625 0.640 0.676 0.759 0.789 0.815 0.856 + 0.862 0.951 0.969 1.008 1.025 1.055 1.096 1.104 + 1.124 1.181 1.183 1.203 1.208 1.219 1.250 1.306 + 1.321 1.337 1.343 1.362 1.420 1.429 1.461 1.493 + 1.569 1.569 1.605 1.620 1.693 1.752 1.872 1.876 + 2.247 2.286 2.293 2.330 2.416 2.438 2.490 2.546 + 2.606 2.665 2.670 2.677 2.790 2.814 2.832 2.848 + 2.889 2.914 2.937 2.987 2.996 3.004 3.079 3.090 + 3.104 3.110 3.149 3.216 3.225 3.235 3.268 3.306 + 3.313 3.335 3.354 3.396 3.434 3.441 3.477 3.497 + 3.501 3.532 3.557 3.630 3.647 3.657 3.681 3.734 + 3.767 3.778 3.820 3.825 3.850 3.891 3.897 3.924 + 3.929 3.957 3.989 4.023 4.044 4.079 4.126 4.140 + 4.150 4.190 4.200 4.260 4.273 4.311 4.330 4.348 + 4.367 4.456 4.478 4.694 4.699 4.754 4.761 4.815 + 4.824 4.874 4.879 4.920 4.966 5.023 5.098 5.136 + 5.181 5.256 5.265 5.305 5.317 5.361 5.383 5.447 + 5.521 5.551 5.682 5.752 5.776 5.807 5.809 5.889 + 6.032 6.085 6.153 6.710 12.139 12.900 13.427 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.985 -0.823 -0.694 -0.571 -0.507 + -0.479 -0.473 -0.423 -0.398 -0.302 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.215 + 0.260 0.291 0.304 0.359 0.360 0.369 0.425 0.447 + 0.468 0.483 0.502 0.513 0.528 0.535 0.552 0.586 + 0.596 0.625 0.640 0.676 0.759 0.789 0.815 0.856 + 0.862 0.951 0.969 1.008 1.025 1.055 1.096 1.104 + 1.124 1.181 1.183 1.203 1.208 1.219 1.250 1.306 + 1.321 1.337 1.343 1.362 1.420 1.429 1.461 1.493 + 1.569 1.569 1.605 1.620 1.693 1.752 1.872 1.876 + 2.247 2.286 2.293 2.330 2.416 2.438 2.490 2.546 + 2.606 2.665 2.670 2.677 2.790 2.814 2.832 2.848 + 2.889 2.914 2.937 2.987 2.996 3.004 3.079 3.090 + 3.104 3.110 3.149 3.216 3.225 3.235 3.268 3.306 + 3.313 3.335 3.354 3.396 3.434 3.441 3.477 3.497 + 3.501 3.532 3.557 3.630 3.647 3.657 3.681 3.734 + 3.767 3.778 3.820 3.825 3.850 3.891 3.897 3.924 + 3.929 3.957 3.989 4.023 4.044 4.079 4.126 4.140 + 4.150 4.190 4.200 4.260 4.273 4.311 4.330 4.348 + 4.367 4.456 4.478 4.694 4.699 4.754 4.761 4.815 + 4.824 4.874 4.879 4.920 4.966 5.023 5.098 5.136 + 5.181 5.256 5.265 5.305 5.317 5.361 5.383 5.447 + 5.521 5.551 5.682 5.752 5.776 5.807 5.809 5.889 + 6.032 6.085 6.153 6.710 12.139 12.900 13.427 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321121 0.000000 + 2 C -0.134450 0.000000 + 3 N -0.424776 0.000000 + 4 H 0.099046 0.000000 + 5 H 0.101224 0.000000 + 6 H 0.100558 0.000000 + 7 H 0.116933 0.000000 + 8 H 0.115893 0.000000 + 9 H 0.173337 0.000000 + 10 H 0.173357 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7904 Y -0.4604 Z -0.8132 + Tot 1.2239 + Quadrupole Moments (Debye-Ang) + XX -23.2904 XY 0.9164 YY -19.3978 + XZ 2.6831 YZ -0.5874 ZZ -20.9956 + Octopole Moments (Debye-Ang^2) + XXX 0.7376 XXY -0.0139 XYY -2.8124 + YYY -0.8475 XXZ -5.8891 XYZ 0.2979 + YYZ -0.4169 XZZ -1.0050 YZZ 0.3154 + ZZZ -5.1738 + Hexadecapole Moments (Debye-Ang^3) + XXXX -175.8549 XXXY -3.1379 XXYY -34.7710 + XYYY -4.4138 YYYY -48.6984 XXXZ 27.2572 + XXYZ -1.3828 XYYZ 5.1950 YYYZ -5.5867 + XXZZ -40.2370 XYZZ -1.7426 YYZZ -19.8502 + XZZZ 20.0300 YZZZ -4.1261 ZZZZ -59.2441 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007599 -0.0010146 0.0017799 0.0000494 0.0001653 -0.0002301 + 2 0.0004946 -0.0011651 -0.0024510 -0.0000204 -0.0000824 0.0001782 + 3 0.0004705 -0.0019347 -0.0021448 0.0000082 -0.0000064 0.0001707 + 7 8 9 10 + 1 0.0005695 0.0001286 -0.0004540 -0.0002341 + 2 0.0002889 0.0006530 0.0009934 0.0011110 + 3 0.0006641 0.0006326 0.0012335 0.0009064 + Max gradient component = 2.451E-03 + RMS gradient = 9.595E-04 + Gradient time: CPU 6.07 s wall 6.55 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1690341399 -0.1026836964 -0.4196254094 + 2 C 0.0291520978 0.3922832333 0.4602396479 + 3 N -1.2361432505 -0.3115210419 0.2960961778 + 4 H 2.0893980062 0.4544229662 -0.2391842427 + 5 H 0.9146416615 -0.0041111433 -1.4757908463 + 6 H 1.3690563573 -1.1570758384 -0.2227784975 + 7 H -0.1472372182 1.4539719602 0.2776461284 + 8 H 0.3200055518 0.3205570389 1.5107877707 + 9 H -1.5882205247 -0.1949336451 -0.6444441184 + 10 H -1.1156899680 -1.3025123006 0.4574111301 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152698552 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 180.000 180.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.943130 0.023669 0.045021 0.070700 0.079131 0.082667 + 0.083518 0.116128 0.139460 0.159981 0.160000 0.161133 + 0.167984 0.229368 0.326609 0.346577 0.347101 0.347125 + 0.347303 0.355359 0.375763 0.453437 0.468500 1.074756 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000043 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00007870 + Step Taken. Stepsize is 0.050198 + + Maximum Tolerance Cnvgd? + Gradient 0.001432 0.000300 NO + Displacement 0.031562 0.001200 NO + Energy change -0.000332 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.045546 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1672094931 -0.1024743185 -0.4194835957 + 2 C 0.0281668805 0.3932895629 0.4644563431 + 3 N -1.2393248516 -0.3072674531 0.2967686449 + 4 H 2.0879639427 0.4542774005 -0.2402221536 + 5 H 0.9089345321 -0.0002570093 -1.4744513101 + 6 H 1.3686731983 -1.1577487838 -0.2274924778 + 7 H -0.1446650093 1.4545653681 0.2763352469 + 8 H 0.3205305236 0.3168572138 1.5133218056 + 9 H -1.5741275830 -0.2044309201 -0.6525765846 + 10 H -1.1193642732 -1.2984135277 0.4637018219 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0449431434 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524647 + N ( 3) 2.519199 1.457887 + H ( 4) 1.090823 2.177856 3.455309 + H ( 5) 1.090922 2.165639 2.801159 1.766362 + H ( 6) 1.091353 2.163671 2.792816 1.765268 1.762400 + H ( 7) 2.151639 1.091589 2.074308 2.500408 2.508353 3.060755 + H ( 8) 2.151381 1.091530 2.074291 2.493516 3.061628 2.510677 + H ( 9) 2.753118 2.042640 1.011892 3.743641 2.623502 3.122433 + H ( 10) 2.727399 2.044184 1.012239 3.722148 3.091220 2.586091 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743824 + H ( 9) 2.378762 2.924481 + H ( 10) 2.926438 2.405015 1.627785 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.62E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0918642979 3.49E-02 + 2 -134.9343005082 1.34E-02 + 3 -135.0999726513 4.01E-03 + 4 -135.1227661737 2.88E-03 + 5 -135.1524409517 2.86E-04 + 6 -135.1527381029 5.87E-05 + 7 -135.1527529317 8.36E-06 + 8 -135.1527532600 2.98E-06 + 9 -135.1527532942 8.70E-07 + 10 -135.1527532980 1.05E-07 + 11 -135.1527532981 2.61E-08 + 12 -135.1527532981 5.54E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.06 s wall 25.45 s + SCF energy in the final basis set = -135.1527532981 + Total energy in the final basis set = -135.1527532981 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.694 -0.571 -0.507 + -0.478 -0.473 -0.422 -0.398 -0.303 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.214 + 0.260 0.291 0.304 0.359 0.361 0.369 0.424 0.447 + 0.468 0.483 0.502 0.513 0.527 0.535 0.552 0.586 + 0.596 0.625 0.639 0.676 0.759 0.790 0.814 0.856 + 0.862 0.951 0.969 1.007 1.026 1.056 1.095 1.104 + 1.125 1.181 1.182 1.203 1.208 1.219 1.249 1.307 + 1.321 1.335 1.343 1.360 1.421 1.427 1.462 1.493 + 1.569 1.569 1.605 1.619 1.691 1.752 1.871 1.877 + 2.246 2.286 2.293 2.330 2.416 2.438 2.486 2.546 + 2.606 2.664 2.671 2.676 2.791 2.812 2.832 2.847 + 2.890 2.915 2.937 2.988 2.994 3.000 3.077 3.091 + 3.104 3.111 3.147 3.218 3.224 3.233 3.269 3.306 + 3.314 3.334 3.355 3.396 3.435 3.441 3.475 3.494 + 3.500 3.530 3.555 3.632 3.644 3.654 3.682 3.734 + 3.768 3.778 3.820 3.823 3.848 3.892 3.895 3.923 + 3.926 3.956 3.990 4.022 4.044 4.079 4.124 4.136 + 4.148 4.189 4.200 4.257 4.271 4.310 4.328 4.351 + 4.366 4.460 4.480 4.694 4.701 4.755 4.760 4.812 + 4.827 4.874 4.877 4.923 4.964 5.025 5.097 5.133 + 5.182 5.257 5.264 5.305 5.314 5.358 5.380 5.447 + 5.521 5.552 5.675 5.750 5.774 5.806 5.808 5.885 + 6.033 6.075 6.149 6.713 12.144 12.874 13.415 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.694 -0.571 -0.507 + -0.478 -0.473 -0.422 -0.398 -0.303 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.214 + 0.260 0.291 0.304 0.359 0.361 0.369 0.424 0.447 + 0.468 0.483 0.502 0.513 0.527 0.535 0.552 0.586 + 0.596 0.625 0.639 0.676 0.759 0.790 0.814 0.856 + 0.862 0.951 0.969 1.007 1.026 1.056 1.095 1.104 + 1.125 1.181 1.182 1.203 1.208 1.219 1.249 1.307 + 1.321 1.335 1.343 1.360 1.421 1.427 1.462 1.493 + 1.569 1.569 1.605 1.619 1.691 1.752 1.871 1.877 + 2.246 2.286 2.293 2.330 2.416 2.438 2.486 2.546 + 2.606 2.664 2.671 2.676 2.791 2.812 2.832 2.847 + 2.890 2.915 2.937 2.988 2.994 3.000 3.077 3.091 + 3.104 3.111 3.147 3.218 3.224 3.233 3.269 3.306 + 3.314 3.334 3.355 3.396 3.435 3.441 3.475 3.494 + 3.500 3.530 3.555 3.632 3.644 3.654 3.682 3.734 + 3.768 3.778 3.820 3.823 3.848 3.892 3.895 3.923 + 3.926 3.956 3.990 4.022 4.044 4.079 4.124 4.136 + 4.148 4.189 4.200 4.257 4.271 4.310 4.328 4.351 + 4.366 4.460 4.480 4.694 4.701 4.755 4.760 4.812 + 4.827 4.874 4.877 4.923 4.964 5.025 5.097 5.133 + 5.182 5.257 5.264 5.305 5.314 5.358 5.380 5.447 + 5.521 5.552 5.675 5.750 5.774 5.806 5.808 5.885 + 6.033 6.075 6.149 6.713 12.144 12.874 13.415 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322211 0.000000 + 2 C -0.134665 0.000000 + 3 N -0.422411 0.000000 + 4 H 0.099251 0.000000 + 5 H 0.101178 0.000000 + 6 H 0.100845 0.000000 + 7 H 0.117037 0.000000 + 8 H 0.116346 0.000000 + 9 H 0.172220 0.000000 + 10 H 0.172408 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8180 Y -0.4772 Z -0.8089 + Tot 1.2454 + Quadrupole Moments (Debye-Ang) + XX -23.3830 XY 0.9519 YY -19.4108 + XZ 2.6738 YZ -0.5935 ZZ -20.9542 + Octopole Moments (Debye-Ang^2) + XXX 1.0936 XXY -0.1045 XYY -2.7742 + YYY -0.8953 XXZ -5.8656 XYZ 0.3039 + YYZ -0.4583 XZZ -1.0130 YZZ 0.2568 + ZZZ -5.2004 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.3661 XXXY -3.0196 XXYY -34.7385 + XYYY -4.4003 YYYY -48.6935 XXXZ 27.1929 + XXYZ -1.3966 XYYZ 5.1924 YYYZ -5.6327 + XXZZ -40.2250 XYZZ -1.6874 YYZZ -19.8656 + XZZZ 20.0725 YZZZ -4.1864 ZZZZ -59.3700 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002175 -0.0016900 0.0014111 0.0000306 0.0000574 -0.0000328 + 2 0.0004749 -0.0005197 -0.0012336 -0.0000453 -0.0000821 0.0000065 + 3 0.0000341 -0.0000164 -0.0014167 0.0000425 -0.0000219 0.0000397 + 7 8 9 10 + 1 0.0005739 0.0003457 -0.0002685 -0.0002099 + 2 0.0002001 0.0002164 0.0004464 0.0005364 + 3 -0.0001259 0.0002077 0.0007816 0.0004754 + Max gradient component = 1.690E-03 + RMS gradient = 6.048E-04 + Gradient time: CPU 6.00 s wall 6.31 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1672094931 -0.1024743185 -0.4194835957 + 2 C 0.0281668805 0.3932895629 0.4644563431 + 3 N -1.2393248516 -0.3072674531 0.2967686449 + 4 H 2.0879639427 0.4542774005 -0.2402221536 + 5 H 0.9089345321 -0.0002570093 -1.4744513101 + 6 H 1.3686731983 -1.1577487838 -0.2274924778 + 7 H -0.1446650093 1.4545653681 0.2763352469 + 8 H 0.3205305236 0.3168572138 1.5133218056 + 9 H -1.5741275830 -0.2044309201 -0.6525765846 + 10 H -1.1193642732 -1.2984135277 0.4637018219 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152753298 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 180.000 180.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016527 0.045065 0.070466 0.079456 0.082439 0.083499 + 0.110457 0.137775 0.159447 0.159997 0.160000 0.162961 + 0.166352 0.228538 0.322816 0.345936 0.346961 0.347139 + 0.347411 0.348318 0.374996 0.452142 0.453895 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004005 + Step Taken. Stepsize is 0.040033 + + Maximum Tolerance Cnvgd? + Gradient 0.000847 0.000300 NO + Displacement 0.024516 0.001200 NO + Energy change -0.000055 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.034116 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1660408072 -0.1030007653 -0.4196565039 + 2 C 0.0287282847 0.3943437945 0.4669425021 + 3 N -1.2421050383 -0.3033083125 0.2981668713 + 4 H 2.0871671155 0.4536729946 -0.2422966736 + 5 H 0.9043891778 0.0015893339 -1.4736070578 + 6 H 1.3675989722 -1.1586481458 -0.2299977942 + 7 H -0.1453974378 1.4549149324 0.2774861191 + 8 H 0.3197702057 0.3146620821 1.5151482285 + 9 H -1.5621362140 -0.2109022373 -0.6585014587 + 10 H -1.1200590199 -1.2949261438 0.4666735077 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0202325901 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525414 + N ( 3) 2.520825 1.459528 + H ( 4) 1.090787 2.178006 3.456758 + H ( 5) 1.090969 2.164895 2.799926 1.766202 + H ( 6) 1.091324 2.165660 2.796626 1.765647 1.762747 + H ( 7) 2.152436 1.091341 2.072328 2.501400 2.506099 3.062256 + H ( 8) 2.152693 1.090775 2.074219 2.496323 3.061446 2.512792 + H ( 9) 2.740737 2.040538 1.013002 3.732600 2.606395 3.108888 + H ( 10) 2.726265 2.042877 1.013211 3.721094 3.089342 2.586961 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745957 + H ( 9) 2.378690 2.922763 + H ( 10) 2.923591 2.400663 1.623748 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0891429644 3.49E-02 + 2 -134.9339109282 1.34E-02 + 3 -135.0999338255 4.01E-03 + 4 -135.1227752311 2.88E-03 + 5 -135.1524572370 2.90E-04 + 6 -135.1527623605 5.86E-05 + 7 -135.1527771431 8.38E-06 + 8 -135.1527774729 3.02E-06 + 9 -135.1527775080 8.72E-07 + 10 -135.1527775118 1.05E-07 + 11 -135.1527775119 2.59E-08 + 12 -135.1527775119 5.43E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.88 s wall 25.78 s + SCF energy in the final basis set = -135.1527775119 + Total energy in the final basis set = -135.1527775119 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.358 0.361 0.368 0.422 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.790 0.812 0.856 + 0.863 0.951 0.969 1.006 1.026 1.057 1.095 1.103 + 1.125 1.181 1.182 1.203 1.207 1.218 1.250 1.307 + 1.321 1.333 1.344 1.359 1.421 1.425 1.461 1.492 + 1.568 1.569 1.606 1.620 1.689 1.753 1.870 1.876 + 2.246 2.285 2.293 2.330 2.416 2.437 2.483 2.545 + 2.606 2.663 2.672 2.675 2.792 2.810 2.833 2.845 + 2.891 2.914 2.937 2.989 2.991 2.996 3.075 3.091 + 3.104 3.112 3.146 3.219 3.225 3.233 3.270 3.306 + 3.314 3.333 3.357 3.397 3.436 3.440 3.474 3.492 + 3.500 3.529 3.553 3.633 3.641 3.650 3.683 3.734 + 3.768 3.777 3.819 3.821 3.846 3.892 3.894 3.922 + 3.926 3.956 3.990 4.020 4.044 4.078 4.122 4.131 + 4.147 4.188 4.200 4.254 4.271 4.308 4.324 4.354 + 4.366 4.466 4.482 4.694 4.702 4.755 4.759 4.812 + 4.828 4.872 4.875 4.927 4.964 5.029 5.097 5.131 + 5.182 5.255 5.263 5.304 5.311 5.355 5.377 5.446 + 5.521 5.554 5.667 5.748 5.773 5.804 5.807 5.880 + 6.034 6.065 6.146 6.716 12.146 12.840 13.410 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.358 0.361 0.368 0.422 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.790 0.812 0.856 + 0.863 0.951 0.969 1.006 1.026 1.057 1.095 1.103 + 1.125 1.181 1.182 1.203 1.207 1.218 1.250 1.307 + 1.321 1.333 1.344 1.359 1.421 1.425 1.461 1.492 + 1.568 1.569 1.606 1.620 1.689 1.753 1.870 1.876 + 2.246 2.285 2.293 2.330 2.416 2.437 2.483 2.545 + 2.606 2.663 2.672 2.675 2.792 2.810 2.833 2.845 + 2.891 2.914 2.937 2.989 2.991 2.996 3.075 3.091 + 3.104 3.112 3.146 3.219 3.225 3.233 3.270 3.306 + 3.314 3.333 3.357 3.397 3.436 3.440 3.474 3.492 + 3.500 3.529 3.553 3.633 3.641 3.650 3.683 3.734 + 3.768 3.777 3.819 3.821 3.846 3.892 3.894 3.922 + 3.926 3.956 3.990 4.020 4.044 4.078 4.122 4.131 + 4.147 4.188 4.200 4.254 4.271 4.308 4.324 4.354 + 4.366 4.466 4.482 4.694 4.702 4.755 4.759 4.812 + 4.828 4.872 4.875 4.927 4.964 5.029 5.097 5.131 + 5.182 5.255 5.263 5.304 5.311 5.355 5.377 5.446 + 5.521 5.554 5.667 5.748 5.773 5.804 5.807 5.880 + 6.034 6.065 6.146 6.716 12.146 12.840 13.410 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322828 0.000000 + 2 C -0.135229 0.000000 + 3 N -0.420372 0.000000 + 4 H 0.099543 0.000000 + 5 H 0.101145 0.000000 + 6 H 0.101249 0.000000 + 7 H 0.117285 0.000000 + 8 H 0.116793 0.000000 + 9 H 0.171092 0.000000 + 10 H 0.171323 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8489 Y -0.4885 Z -0.8101 + Tot 1.2711 + Quadrupole Moments (Debye-Ang) + XX -23.4635 XY 0.9664 YY -19.4200 + XZ 2.6642 YZ -0.5898 ZZ -20.9272 + Octopole Moments (Debye-Ang^2) + XXX 1.4095 XXY -0.1545 XYY -2.7385 + YYY -0.9297 XXZ -5.8568 XYZ 0.2970 + YYZ -0.4911 XZZ -1.0110 YZZ 0.2211 + ZZZ -5.2299 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.7910 XXXY -2.9178 XXYY -34.7252 + XYYY -4.3886 YYYY -48.6848 XXXZ 27.1487 + XXYZ -1.4085 XYYZ 5.2043 YYYZ -5.6581 + XXZZ -40.2385 XYZZ -1.6434 YYZZ -19.8780 + XZZZ 20.1153 YZZZ -4.2358 ZZZZ -59.4685 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002141 -0.0009955 0.0006110 -0.0000088 -0.0000373 0.0000367 + 2 0.0001088 -0.0000341 -0.0001395 0.0000070 -0.0000159 -0.0000203 + 3 -0.0002000 0.0007169 -0.0003350 0.0000501 -0.0000086 -0.0000342 + 7 8 9 10 + 1 0.0001299 0.0001675 -0.0000683 -0.0000493 + 2 -0.0000307 -0.0000265 0.0000747 0.0000764 + 3 -0.0003762 -0.0001195 0.0002090 0.0000974 + Max gradient component = 9.955E-04 + RMS gradient = 2.823E-04 + Gradient time: CPU 6.02 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1660408072 -0.1030007653 -0.4196565039 + 2 C 0.0287282847 0.3943437945 0.4669425021 + 3 N -1.2421050383 -0.3033083125 0.2981668713 + 4 H 2.0871671155 0.4536729946 -0.2422966736 + 5 H 0.9043891778 0.0015893339 -1.4736070578 + 6 H 1.3675989722 -1.1586481458 -0.2299977942 + 7 H -0.1453974378 1.4549149324 0.2774861191 + 8 H 0.3197702057 0.3146620821 1.5151482285 + 9 H -1.5621362140 -0.2109022373 -0.6585014587 + 10 H -1.1200590199 -1.2949261438 0.4666735077 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152777512 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 180.000 180.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015844 0.045090 0.067622 0.076534 0.082495 0.083487 + 0.098451 0.137691 0.159767 0.160000 0.160167 0.163218 + 0.165406 0.228436 0.325907 0.344624 0.346869 0.347130 + 0.347351 0.348004 0.373562 0.452577 0.453991 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000554 + Step Taken. Stepsize is 0.011159 + + Maximum Tolerance Cnvgd? + Gradient 0.000516 0.000300 NO + Displacement 0.007521 0.001200 NO + Energy change -0.000024 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009058 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1656030198 -0.1032417569 -0.4197003787 + 2 C 0.0293829394 0.3949147579 0.4671168158 + 3 N -1.2428685886 -0.3024569133 0.2986654923 + 4 H 2.0871044804 0.4531605806 -0.2435033057 + 5 H 0.9033295178 0.0013704536 -1.4734921249 + 6 H 1.3666221277 -1.1588664827 -0.2297119348 + 7 H -0.1460191702 1.4554842181 0.2790748548 + 8 H 0.3192677146 0.3146945527 1.5155982226 + 9 H -1.5594526720 -0.2123227343 -0.6597677634 + 10 H -1.1189725158 -1.2943391428 0.4660778625 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0121083480 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524992 + N ( 3) 2.521204 1.460591 + H ( 4) 1.090777 2.177749 3.457402 + H ( 5) 1.090967 2.164399 2.799825 1.765874 + H ( 6) 1.091260 2.165182 2.796795 1.765762 1.762889 + H ( 7) 2.153663 1.091299 2.072153 2.502915 2.507403 3.062969 + H ( 8) 2.153215 1.090771 2.074143 2.497771 3.061693 2.512855 + H ( 9) 2.737784 2.040344 1.013382 3.730084 2.602520 3.105287 + H ( 10) 2.724445 2.042621 1.013512 3.719703 3.087151 2.584697 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745532 + H ( 9) 2.379244 2.922252 + H ( 10) 2.922864 2.399795 1.622440 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0882464183 3.49E-02 + 2 -134.9337663758 1.34E-02 + 3 -135.0999054959 4.02E-03 + 4 -135.1227681098 2.88E-03 + 5 -135.1524579496 2.91E-04 + 6 -135.1527657583 5.86E-05 + 7 -135.1527805448 8.40E-06 + 8 -135.1527808757 3.04E-06 + 9 -135.1527809114 8.71E-07 + 10 -135.1527809152 1.05E-07 + 11 -135.1527809153 2.59E-08 + 12 -135.1527809153 5.43E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.06 s wall 25.48 s + SCF energy in the final basis set = -135.1527809153 + Total energy in the final basis set = -135.1527809153 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.259 0.291 0.303 0.358 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.057 1.094 1.103 + 1.125 1.181 1.182 1.203 1.207 1.218 1.250 1.308 + 1.320 1.333 1.344 1.359 1.421 1.425 1.461 1.492 + 1.568 1.568 1.606 1.620 1.689 1.753 1.869 1.875 + 2.246 2.285 2.294 2.330 2.416 2.436 2.483 2.545 + 2.606 2.663 2.673 2.674 2.791 2.809 2.832 2.845 + 2.891 2.914 2.937 2.988 2.990 2.995 3.075 3.091 + 3.103 3.112 3.146 3.219 3.226 3.233 3.271 3.306 + 3.315 3.333 3.357 3.397 3.436 3.439 3.474 3.491 + 3.500 3.529 3.552 3.633 3.640 3.649 3.683 3.735 + 3.768 3.777 3.818 3.820 3.845 3.891 3.893 3.923 + 3.926 3.956 3.990 4.020 4.044 4.078 4.122 4.129 + 4.147 4.188 4.200 4.254 4.271 4.307 4.323 4.355 + 4.366 4.468 4.482 4.694 4.701 4.755 4.759 4.812 + 4.827 4.871 4.875 4.928 4.964 5.030 5.097 5.130 + 5.182 5.254 5.262 5.304 5.311 5.354 5.376 5.446 + 5.521 5.554 5.664 5.747 5.774 5.804 5.807 5.879 + 6.034 6.062 6.145 6.717 12.144 12.824 13.411 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.259 0.291 0.303 0.358 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.057 1.094 1.103 + 1.125 1.181 1.182 1.203 1.207 1.218 1.250 1.308 + 1.320 1.333 1.344 1.359 1.421 1.425 1.461 1.492 + 1.568 1.568 1.606 1.620 1.689 1.753 1.869 1.875 + 2.246 2.285 2.294 2.330 2.416 2.436 2.483 2.545 + 2.606 2.663 2.673 2.674 2.791 2.809 2.832 2.845 + 2.891 2.914 2.937 2.988 2.990 2.995 3.075 3.091 + 3.103 3.112 3.146 3.219 3.226 3.233 3.271 3.306 + 3.315 3.333 3.357 3.397 3.436 3.439 3.474 3.491 + 3.500 3.529 3.552 3.633 3.640 3.649 3.683 3.735 + 3.768 3.777 3.818 3.820 3.845 3.891 3.893 3.923 + 3.926 3.956 3.990 4.020 4.044 4.078 4.122 4.129 + 4.147 4.188 4.200 4.254 4.271 4.307 4.323 4.355 + 4.366 4.468 4.482 4.694 4.701 4.755 4.759 4.812 + 4.827 4.871 4.875 4.928 4.964 5.030 5.097 5.130 + 5.182 5.254 5.262 5.304 5.311 5.354 5.376 5.446 + 5.521 5.554 5.664 5.747 5.774 5.804 5.807 5.879 + 6.034 6.062 6.145 6.717 12.144 12.824 13.411 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322888 0.000000 + 2 C -0.135430 0.000000 + 3 N -0.419897 0.000000 + 4 H 0.099645 0.000000 + 5 H 0.101175 0.000000 + 6 H 0.101385 0.000000 + 7 H 0.117404 0.000000 + 8 H 0.116889 0.000000 + 9 H 0.170749 0.000000 + 10 H 0.170968 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8603 Y -0.4898 Z -0.8128 + Tot 1.2809 + Quadrupole Moments (Debye-Ang) + XX -23.4848 XY 0.9645 YY -19.4206 + XZ 2.6622 YZ -0.5834 ZZ -20.9240 + Octopole Moments (Debye-Ang^2) + XXX 1.5004 XXY -0.1567 XYY -2.7265 + YYY -0.9363 XXZ -5.8638 XYZ 0.2884 + YYZ -0.4976 XZZ -1.0039 YZZ 0.2183 + ZZZ -5.2415 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.8669 XXXY -2.9084 XXYY -34.7297 + XYYY -4.3943 YYYY -48.6928 XXXZ 27.1331 + XXYZ -1.4087 XYYZ 5.2111 YYYZ -5.6599 + XXZZ -40.2432 XYZZ -1.6387 YYZZ -19.8838 + XZZZ 20.1184 YZZZ -4.2475 ZZZZ -59.4853 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001716 -0.0002595 0.0001328 -0.0000212 -0.0000321 0.0000197 + 2 -0.0000258 0.0000784 0.0000392 0.0000296 0.0000189 0.0000049 + 3 -0.0001307 0.0004327 0.0000512 0.0000197 0.0000016 -0.0000272 + 7 8 9 10 + 1 -0.0000446 0.0000440 -0.0000248 0.0000140 + 2 -0.0000540 -0.0000046 -0.0000381 -0.0000485 + 3 -0.0002460 -0.0000860 0.0000124 -0.0000276 + Max gradient component = 4.327E-04 + RMS gradient = 1.175E-04 + Gradient time: CPU 6.07 s wall 6.30 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1656030198 -0.1032417569 -0.4197003787 + 2 C 0.0293829394 0.3949147579 0.4671168158 + 3 N -1.2428685886 -0.3024569133 0.2986654923 + 4 H 2.0871044804 0.4531605806 -0.2435033057 + 5 H 0.9033295178 0.0013704536 -1.4734921249 + 6 H 1.3666221277 -1.1588664827 -0.2297119348 + 7 H -0.1460191702 1.4554842181 0.2790748548 + 8 H 0.3192677146 0.3146945527 1.5155982226 + 9 H -1.5594526720 -0.2123227343 -0.6597677634 + 10 H -1.1189725158 -1.2943391428 0.4660778625 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152780915 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 180.000 180.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016806 0.042248 0.055507 0.074644 0.082584 0.083505 + 0.099263 0.138085 0.159579 0.160009 0.160163 0.160843 + 0.165258 0.229224 0.325219 0.346563 0.346880 0.347178 + 0.347262 0.349377 0.357582 0.453822 0.455389 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003853 + + Maximum Tolerance Cnvgd? + Gradient 0.000170 0.000300 YES + Displacement 0.002646 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003945 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1653229547 -0.1032759238 -0.4196720153 + 2 C 0.0295798871 0.3951257011 0.4669247158 + 3 N -1.2429461023 -0.3024459801 0.2987340790 + 4 H 2.0870390613 0.4529743143 -0.2440737372 + 5 H 0.9031313793 0.0008068996 -1.4735386328 + 6 H 1.3661246523 -1.1588110220 -0.2290622419 + 7 H -0.1461151276 1.4558542414 0.2800018239 + 8 H 0.3190395116 0.3148569279 1.5156237463 + 9 H -1.5591776027 -0.2123068177 -0.6598599208 + 10 H -1.1180017605 -1.2943808080 0.4652799236 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0140627601 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524589 + N ( 3) 2.521019 1.460896 + H ( 4) 1.090784 2.177614 3.457470 + H ( 5) 1.090969 2.164250 2.799743 1.765694 + H ( 6) 1.091241 2.164594 2.796280 1.765728 1.762895 + H ( 7) 2.154136 1.091308 2.072440 2.503478 2.508582 3.063085 + H ( 8) 2.153230 1.090871 2.074050 2.498286 3.061843 2.512372 + H ( 9) 2.737240 2.040286 1.013425 3.729661 2.602010 3.104650 + H ( 10) 2.723131 2.042395 1.013550 3.718699 3.085694 2.582900 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744994 + H ( 9) 2.379674 2.922042 + H ( 10) 2.922787 2.399574 1.622178 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0883263624 3.49E-02 + 2 -134.9337457516 1.34E-02 + 3 -135.0998959730 4.02E-03 + 4 -135.1227664648 2.88E-03 + 5 -135.1524582320 2.91E-04 + 6 -135.1527662571 5.86E-05 + 7 -135.1527810551 8.41E-06 + 8 -135.1527813864 3.05E-06 + 9 -135.1527814223 8.70E-07 + 10 -135.1527814260 1.05E-07 + 11 -135.1527814262 2.59E-08 + 12 -135.1527814262 5.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 25.90 s + SCF energy in the final basis set = -135.1527814262 + Total energy in the final basis set = -135.1527814262 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.065 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.259 0.291 0.303 0.358 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.057 1.094 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.250 1.308 + 1.320 1.333 1.344 1.358 1.421 1.425 1.461 1.492 + 1.568 1.568 1.606 1.620 1.689 1.753 1.870 1.875 + 2.246 2.285 2.294 2.330 2.416 2.436 2.483 2.545 + 2.606 2.663 2.673 2.674 2.791 2.809 2.832 2.844 + 2.891 2.914 2.937 2.987 2.990 2.995 3.075 3.091 + 3.103 3.112 3.146 3.219 3.227 3.234 3.271 3.306 + 3.315 3.333 3.357 3.397 3.436 3.439 3.474 3.491 + 3.500 3.529 3.552 3.633 3.640 3.649 3.683 3.735 + 3.768 3.776 3.818 3.820 3.845 3.891 3.893 3.923 + 3.927 3.956 3.990 4.020 4.044 4.078 4.122 4.129 + 4.148 4.188 4.199 4.253 4.272 4.307 4.322 4.355 + 4.366 4.468 4.481 4.694 4.701 4.755 4.759 4.812 + 4.826 4.871 4.875 4.928 4.965 5.030 5.097 5.130 + 5.182 5.253 5.262 5.304 5.311 5.354 5.376 5.446 + 5.521 5.554 5.663 5.746 5.775 5.804 5.807 5.878 + 6.034 6.061 6.144 6.717 12.144 12.820 13.412 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.065 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.259 0.291 0.303 0.358 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.057 1.094 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.250 1.308 + 1.320 1.333 1.344 1.358 1.421 1.425 1.461 1.492 + 1.568 1.568 1.606 1.620 1.689 1.753 1.870 1.875 + 2.246 2.285 2.294 2.330 2.416 2.436 2.483 2.545 + 2.606 2.663 2.673 2.674 2.791 2.809 2.832 2.844 + 2.891 2.914 2.937 2.987 2.990 2.995 3.075 3.091 + 3.103 3.112 3.146 3.219 3.227 3.234 3.271 3.306 + 3.315 3.333 3.357 3.397 3.436 3.439 3.474 3.491 + 3.500 3.529 3.552 3.633 3.640 3.649 3.683 3.735 + 3.768 3.776 3.818 3.820 3.845 3.891 3.893 3.923 + 3.927 3.956 3.990 4.020 4.044 4.078 4.122 4.129 + 4.148 4.188 4.199 4.253 4.272 4.307 4.322 4.355 + 4.366 4.468 4.481 4.694 4.701 4.755 4.759 4.812 + 4.826 4.871 4.875 4.928 4.965 5.030 5.097 5.130 + 5.182 5.253 5.262 5.304 5.311 5.354 5.376 5.446 + 5.521 5.554 5.663 5.746 5.775 5.804 5.807 5.878 + 6.034 6.061 6.144 6.717 12.144 12.820 13.412 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322865 0.000000 + 2 C -0.135469 0.000000 + 3 N -0.419806 0.000000 + 4 H 0.099660 0.000000 + 5 H 0.101197 0.000000 + 6 H 0.101401 0.000000 + 7 H 0.117429 0.000000 + 8 H 0.116873 0.000000 + 9 H 0.170684 0.000000 + 10 H 0.170895 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8633 Y -0.4890 Z -0.8143 + Tot 1.2836 + Quadrupole Moments (Debye-Ang) + XX -23.4885 XY 0.9612 YY -19.4199 + XZ 2.6621 YZ -0.5801 ZZ -20.9252 + Octopole Moments (Debye-Ang^2) + XXX 1.5204 XXY -0.1507 XYY -2.7221 + YYY -0.9358 XXZ -5.8691 XYZ 0.2837 + YYZ -0.4971 XZZ -0.9993 YZZ 0.2205 + ZZZ -5.2450 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.8402 XXXY -2.9183 XXYY -34.7319 + XYYY -4.3982 YYYY -48.6986 XXXZ 27.1246 + XXYZ -1.4071 XYYZ 5.2134 YYYZ -5.6580 + XXZZ -40.2391 XYZZ -1.6418 YYZZ -19.8857 + XZZZ 20.1116 YZZZ -4.2486 ZZZZ -59.4822 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000425 0.0000116 -0.0000146 -0.0000154 -0.0000105 0.0000048 + 2 -0.0000228 0.0000423 0.0000015 0.0000311 0.0000231 0.0000195 + 3 -0.0000371 0.0001445 0.0001185 -0.0000014 -0.0000008 -0.0000117 + 7 8 9 10 + 1 -0.0000611 -0.0000003 -0.0000014 0.0000444 + 2 -0.0000343 0.0000348 -0.0000504 -0.0000449 + 3 -0.0001387 -0.0000257 0.0000012 -0.0000488 + Max gradient component = 1.445E-04 + RMS gradient = 5.102E-05 + Gradient time: CPU 6.01 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1653229547 -0.1032759238 -0.4196720153 + 2 C 0.0295798871 0.3951257011 0.4669247158 + 3 N -1.2429461023 -0.3024459801 0.2987340790 + 4 H 2.0870390613 0.4529743143 -0.2440737372 + 5 H 0.9031313793 0.0008068996 -1.4735386328 + 6 H 1.3661246523 -1.1588110220 -0.2290622419 + 7 H -0.1461151276 1.4558542414 0.2800018239 + 8 H 0.3190395116 0.3148569279 1.5156237463 + 9 H -1.5591776027 -0.2123068177 -0.6598599208 + 10 H -1.1180017605 -1.2943808080 0.4652799236 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152781426 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 180.000 180.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016971 0.030338 0.060413 0.075159 0.082424 0.083507 + 0.104958 0.137903 0.156382 0.159864 0.160040 0.161604 + 0.165267 0.228545 0.317982 0.345897 0.346947 0.347101 + 0.347321 0.348571 0.358579 0.453118 0.453857 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001912 + + Maximum Tolerance Cnvgd? + Gradient 0.000033 0.000300 YES + Displacement 0.001008 0.001200 YES + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524589 + N ( 3) 2.521019 1.460896 + H ( 4) 1.090784 2.177614 3.457470 + H ( 5) 1.090969 2.164250 2.799743 1.765694 + H ( 6) 1.091241 2.164594 2.796280 1.765728 1.762895 + H ( 7) 2.154136 1.091308 2.072440 2.503478 2.508582 3.063085 + H ( 8) 2.153230 1.090871 2.074050 2.498286 3.061843 2.512372 + H ( 9) 2.737240 2.040286 1.013425 3.729661 2.602010 3.104650 + H ( 10) 2.723131 2.042395 1.013550 3.718699 3.085694 2.582900 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744994 + H ( 9) 2.379674 2.922042 + H ( 10) 2.922787 2.399574 1.622178 + + Final energy is -135.152781426182 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1653229547 -0.1032759238 -0.4196720153 + 2 C 0.0295798871 0.3951257011 0.4669247158 + 3 N -1.2429461023 -0.3024459801 0.2987340790 + 4 H 2.0870390613 0.4529743143 -0.2440737372 + 5 H 0.9031313793 0.0008068996 -1.4735386328 + 6 H 1.3661246523 -1.1588110220 -0.2290622419 + 7 H -0.1461151276 1.4558542414 0.2800018239 + 8 H 0.3190395116 0.3148569279 1.5156237463 + 9 H -1.5591776027 -0.2123068177 -0.6598599208 + 10 H -1.1180017605 -1.2943808080 0.4652799236 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090871 +H 1 1.091308 2 106.194660 +N 1 1.460896 2 107.858992 3 115.235388 0 +H 4 1.013425 1 109.769424 2 -177.621520 0 +H 4 1.013550 1 109.938787 2 65.765673 0 +C 1 1.524589 2 109.713987 3 -118.556842 0 +H 7 1.090784 1 111.663819 2 57.817614 0 +H 7 1.090969 1 110.581116 2 178.174372 0 +H 7 1.091241 1 110.592225 2 -62.525496 0 +$end + +PES scan, value: 180.0000 energy: -135.1527814262 +------- Summary of potential scan: ------ + -180.0000 -135.1530246882 + -170.0000 -135.1527808087 + -160.0000 -135.1522696802 + -150.0000 -135.1514232686 + -140.0000 -135.1504979639 + -130.0000 -135.1497362635 + -120.0000 -135.1493694576 + -110.0000 -135.1495710409 + -100.0000 -135.1502898128 + -90.0000 -135.1511878321 + -80.0000 -135.1520137492 + -70.0000 -135.1525382143 + -60.0000 -135.1527093815 + -50.0000 -135.1524674668 + -40.0000 -135.1519588708 + -30.0000 -135.1512417831 + -20.0000 -135.1505250187 + -10.0000 -135.1498801864 + 0.0000 -135.1496133735 + 10.0000 -135.1497359046 + 20.0000 -135.1503181469 + 30.0000 -135.1511241299 + 40.0000 -135.1518782282 + 50.0000 -135.1524876100 + 60.0000 -135.1527111775 + 70.0000 -135.1525249614 + 80.0000 -135.1519014709 + 90.0000 -135.1511121379 + 100.0000 -135.1502424772 + 110.0000 -135.1495770613 + 120.0000 -135.1492674648 + 130.0000 -135.1494543722 + 140.0000 -135.1501311009 + 150.0000 -135.1510434843 + 160.0000 -135.1519221325 + 170.0000 -135.1525817761 + 180.0000 -135.1527814262 +----------------------------------------- +Archival summary: +1\1\node21\JobtypUnspecified\ProcedureUnspecified\BasisUnspecified\127\alongd\WedAug214:25:142017WedAug214:25:142017\0\\#,JobtypUnspecified,ProcedureUnspecified,BasisUnspecified,\\0,1\C\H,1,1.09087\H,1,1.09131,2,106.195\N,1,1.4609,2,107.859,3,115.235,0\H,4,1.01342,1,109.769,2,-177.622,0\H,4,1.01355,1,109.939,2,65.7657,0\C,1,1.52459,2,109.714,3,-118.557,0\H,7,1.09078,1,111.664,2,57.8176,0\H,7,1.09097,1,110.581,2,178.174,0\H,7,1.09124,1,110.592,2,-62.5255,0\\\@ + + Total job time: 10388.41s(wall), 8669.85s(cpu) + Wed Aug 2 14:25:14 2017 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + +0 sent ACK to 0 +now end server 0 ... +cleanup process ... done diff --git a/arkane/gaussian.py b/arkane/gaussian.py index 113a015085..a7da18695d 100644 --- a/arkane/gaussian.py +++ b/arkane/gaussian.py @@ -382,7 +382,7 @@ def loadScanEnergies(self): check_conformer_energy(Vlist, self.path) # Adjust energies to be relative to minimum energy conformer - # Also convert units from Hartree/particle to kJ/mol + # Also convert units from Hartree/particle to J/mol Vlist -= numpy.min(Vlist) Vlist *= constants.E_h * constants.Na diff --git a/arkane/statmech.py b/arkane/statmech.py index c560cdbcfc..7d6220a3bb 100644 --- a/arkane/statmech.py +++ b/arkane/statmech.py @@ -150,7 +150,7 @@ def save(self, angles, energies, angleUnits='radians', energyUnits='kJ/mol'): ################################################################################ -def hinderedRotor(scanLog, pivots, top, symmetry, fit='best'): +def hinderedRotor(scanLog, pivots, top, symmetry=None, fit='best'): return [scanLog, pivots, top, symmetry, fit] @@ -175,7 +175,7 @@ def __init__(self, species, path): self.atomEnergies = None self.supporting_info = [self.species.label] self.bonds = None - + def execute(self, outputFile=None, plot=False): """ Execute the statistical mechanics job, saving the results to the @@ -186,7 +186,7 @@ def execute(self, outputFile=None, plot=False): self.save(outputFile) logging.debug('Finished statmech job for species {0}.'.format(self.species)) logging.debug(repr(self.species)) - + def load(self): """ Load the statistical mechanics parameters for each conformer from @@ -195,10 +195,10 @@ def load(self): species object. """ logging.info('Loading statistical mechanics parameters for {0}...'.format(self.species.label)) - + path = self.path TS = isinstance(self.species, TransitionState) - + global_context = { '__builtins__': None, } @@ -215,9 +215,9 @@ def load(self): 'ScanLog': ScanLog, 'Log': Log } - + directory = os.path.abspath(os.path.dirname(path)) - + with open(path, 'r') as f: try: exec f in global_context, local_context @@ -230,7 +230,7 @@ def load(self): self.bonds = local_context['bonds'] except KeyError: self.bonds = {} - + try: linear = local_context['linear'] symfromlog = False @@ -244,17 +244,17 @@ def load(self): except KeyError: externalSymmetry = None symfromlog = True - + try: spinMultiplicity = local_context['spinMultiplicity'] except KeyError: spinMultiplicity = 0 - + try: opticalIsomers = local_context['opticalIsomers'] except KeyError: raise InputError('Required attribute "opticalIsomers" not found in species file {0!r}.'.format(path)) - + try: energy = local_context['energy'] except KeyError: @@ -300,7 +300,7 @@ def load(self): geomLog = geomLog.software_log else: geomLog.path = os.path.join(directory, geomLog.path) - + try: statmechLog = local_context['frequencies'] except KeyError: @@ -310,36 +310,37 @@ def load(self): statmechLog = statmechLog.software_log else: statmechLog.path = os.path.join(directory, statmechLog.path) - + if 'frequencyScaleFactor' in local_context: logging.warning('Ignoring frequency scale factor in species file {0!r}.'.format(path)) - - try: - rotors = local_context['rotors'] - except KeyError: - rotors = [] - # But don't consider hindered rotors if flag is not set - if not self.includeHinderedRotors: - rotors = [] + rotors = [] + if self.includeHinderedRotors: + try: + rotors = local_context['rotors'] + except KeyError: + pass - #If hindered/free rotors are included in Statmech job, ensure that the same (freq) log file is used for + # If hindered/free rotors are included in Statmech job, ensure that the same (freq) log file is used for # both the species's optimized geometry and Hessian. This approach guarantees that the geometry and Hessian - #will be defined in the same Cartesian coordinate system ("Input Orientation", as opposed to "Standard Orientation", - #or something else). Otherwise, if the geometry and Hessian are read from different log files, it is very easy - #for them to be defined in different coordinate systems, unless the user is very careful. The current implementation - #only performs this check for Gaussian logs. If QChem logs are used, only a warning is output reminding the user - #to ensure the geometry and Hessian are defined in consistent coordinates. + # will be defined in the same Cartesian coordinate system ("Input Orientation", as opposed to + # "Standard Orientation", or something else). Otherwise, if the geometry and Hessian are read from different + # log files, it is very easy for them to be defined in different coordinate systems, unless the user is very + # careful. The current implementation only performs this check for Gaussian logs. If QChem logs are used, only + # a warning is output reminding the user to ensure the geometry and Hessian are defined in consistent + # coordinates. if len(rotors) > 0: if isinstance(statmechLog, GaussianLog): if statmechLog.path != geomLog.path: raise InputError('For {0!r}, the geometry log, {1!r}, and frequency log, {2!r}, are not the same.' - ' In order to ensure the geometry and Hessian of {0!r} are defined in consistent coordinate systems' - ' for hindered/free rotor projection, either use the frequency log for both geometry and frequency,' - ' or remove rotors.'.format(self.species.label,geomLog.path,statmechLog.path)) + ' In order to ensure the geometry and Hessian of {0!r} are defined in consistent' + ' coordinate systems for hindered/free rotor projection, either use the frequency' + ' log for both geometry and frequency, or remove rotors.'.format( + self.species.label, geomLog.path, statmechLog.path)) elif isinstance(statmechLog, QChemLog): - logging.warning('QChem log will be used for Hessian of {0!r}. ' - 'Please verify that the geometry and Hessian of {0!r} are defined in the same coordinate system'.format(self.species.label)) + logging.warning('QChem log will be used for Hessian of {0!r}. Please verify that the geometry' + ' and Hessian of {0!r} are defined in the same coordinate system'.format( + self.species.label)) logging.debug(' Reading molecular degrees of freedom...') conformer, unscaled_frequencies = statmechLog.loadConformer(symmetry=externalSymmetry, @@ -406,9 +407,9 @@ def load(self): logging.debug(' Scaling factor used = {0:g}'.format(self.frequencyScaleFactor)) logging.debug(' ZPE (0 K) = {0:g} kcal/mol'.format(ZPE / 4184.)) logging.debug(' E0 (0 K) = {0:g} kcal/mol'.format(E0_withZPE / 4184.)) - + conformer.E0 = (E0_withZPE*0.001,"kJ/mol") - + # If loading a transition state, also read the imaginary frequency if TS: neg_freq = statmechLog.loadNegativeFrequency() @@ -422,96 +423,115 @@ def load(self): F = statmechLog.loadForceConstantMatrix() if F is not None and len(mass) > 1 and len(rotors) > 0: - + logging.debug(' Fitting {0} hindered rotors...'.format(len(rotors))) rotorCount = 0 for q in rotors: + symmetry = None if len(q) == 3: + # No potential scan is given, this is a free rotor pivots, top, symmetry = q inertia = conformer.getInternalReducedMomentOfInertia(pivots, top) * constants.Na * 1e23 - rotor = FreeRotor(inertia=(inertia,"amu*angstrom^2"),symmetry=symmetry) + rotor = FreeRotor(inertia=(inertia,"amu*angstrom^2"), symmetry=symmetry) conformer.modes.append(rotor) rotorCount += 1 - elif len(q) == 5: - scanLog, pivots, top, symmetry, fit = q + elif len(q) in [4, 5]: + # This is a hindered rotor + if len(q) == 5: + scanLog, pivots, top, symmetry, fit = q + elif len(q) == 4: + # the symmetry number will be derived from the scan + scanLog, pivots, top, fit = q # Load the hindered rotor scan energies if isinstance(scanLog, Log): scanLog.determine_qm_software(os.path.join(directory, scanLog.path)) scanLog = scanLog.software_log if isinstance(scanLog, GaussianLog): scanLog.path = os.path.join(directory, scanLog.path) - Vlist, angle = scanLog.loadScanEnergies() - scanLogOutput = ScanLog(os.path.join(directory, '{0}_rotor_{1}.txt'.format(self.species.label, rotorCount+1))) - scanLogOutput.save(angle, Vlist) + v_list, angle = scanLog.loadScanEnergies() + scanLogOutput = ScanLog(os.path.join(directory, '{0}_rotor_{1}.txt'.format( + self.species.label, rotorCount+1))) + scanLogOutput.save(angle, v_list) elif isinstance(scanLog, QChemLog): scanLog.path = os.path.join(directory, scanLog.path) - Vlist, angle = scanLog.loadScanEnergies() - scanLogOutput = ScanLog(os.path.join(directory, '{0}_rotor_{1}.txt'.format(self.species.label, rotorCount+1))) - scanLogOutput.save(angle, Vlist) + v_list, angle = scanLog.loadScanEnergies() + scanLogOutput = ScanLog(os.path.join(directory, '{0}_rotor_{1}.txt'.format( + self.species.label, rotorCount+1))) + scanLogOutput.save(angle, v_list) elif isinstance(scanLog, ScanLog): scanLog.path = os.path.join(directory, scanLog.path) - angle, Vlist = scanLog.load() + angle, v_list = scanLog.load() else: - raise Exception('Invalid log file type {0} for scan log.'.format(scanLog.__class__)) - + raise InputError('Invalid log file type {0} for scan log.'.format(scanLog.__class__)) + + if symmetry is None: + symmetry = determine_rotor_symmetry(v_list, self.species.label, pivots) inertia = conformer.getInternalReducedMomentOfInertia(pivots, top) * constants.Na * 1e23 - + cosineRotor = HinderedRotor(inertia=(inertia,"amu*angstrom^2"), symmetry=symmetry) - cosineRotor.fitCosinePotentialToData(angle, Vlist) + cosineRotor.fitCosinePotentialToData(angle, v_list) fourierRotor = HinderedRotor(inertia=(inertia,"amu*angstrom^2"), symmetry=symmetry) - fourierRotor.fitFourierPotentialToData(angle, Vlist) - + fourierRotor.fitFourierPotentialToData(angle, v_list) + Vlist_cosine = numpy.zeros_like(angle) Vlist_fourier = numpy.zeros_like(angle) for i in range(angle.shape[0]): Vlist_cosine[i] = cosineRotor.getPotential(angle[i]) Vlist_fourier[i] = fourierRotor.getPotential(angle[i]) - - if fit=='cosine': - rotor=cosineRotor + + if fit == 'cosine': + rotor = cosineRotor rotorCount += 1 conformer.modes.append(rotor) - elif fit =='fourier': - rotor=fourierRotor + elif fit == 'fourier': + rotor = fourierRotor rotorCount += 1 conformer.modes.append(rotor) - elif fit =='best': - - rms_cosine = numpy.sqrt(numpy.sum((Vlist_cosine - Vlist) * (Vlist_cosine - Vlist)) / (len(Vlist) - 1)) / 4184. - rms_fourier = numpy.sqrt(numpy.sum((Vlist_fourier - Vlist) * (Vlist_fourier - Vlist))/ (len(Vlist) - 1)) / 4184. - + elif fit == 'best': + rms_cosine = numpy.sqrt(numpy.sum((Vlist_cosine - v_list) * (Vlist_cosine - v_list)) / + (len(v_list) - 1)) / 4184. + rms_fourier = numpy.sqrt(numpy.sum((Vlist_fourier - v_list) * (Vlist_fourier - v_list))/ + (len(v_list) - 1)) / 4184. + # Keep the rotor with the most accurate potential rotor = cosineRotor if rms_cosine < rms_fourier else fourierRotor # However, keep the cosine rotor if it is accurate enough, the # fourier rotor is not significantly more accurate, and the cosine - # rotor has the correct symmetry - if rms_cosine < 0.05 and rms_cosine / rms_fourier < 2.0 and rms_cosine / rms_fourier < 4.0 and symmetry == cosineRotor.symmetry: + # rotor has the correct symmetry + if rms_cosine < 0.05 and rms_cosine / rms_fourier < 2.0 and rms_cosine / rms_fourier < 4.0\ + and symmetry == cosineRotor.symmetry: rotor = cosineRotor - + conformer.modes.append(rotor) - - self.plotHinderedRotor(angle, Vlist, cosineRotor, fourierRotor, rotor, rotorCount, directory) - + + self.plotHinderedRotor(angle, v_list, cosineRotor, fourierRotor, rotor, rotorCount, directory) + rotorCount += 1 - + logging.debug(' Determining frequencies from reduced force constant matrix...') frequencies = numpy.array(projectRotors(conformer, F, rotors, linear, TS)) elif len(conformer.modes) > 2: if len(rotors) > 0: - logging.warn('Force Constant Matrix Missing Ignoring rotors, if running Gaussian if not already present you need to add the keyword iop(7/33=1) in your Gaussian frequency job for Gaussian to generate the force constant matrix, if running Molpro include keyword print, hessian') + logging.warn('Force Constant Matrix Missing Ignoring rotors, if running Gaussian if not already' + ' present you need to add the keyword iop(7/33=1) in your Gaussian frequency job for' + ' Gaussian to generate the force constant matrix, if running Molpro include keyword print,' + ' hessian') frequencies = conformer.modes[2].frequencies.value_si rotors = numpy.array([]) else: if len(rotors) > 0: - logging.warn('Force Constant Matrix Missing Ignoring rotors, if running Gaussian if not already present you need to add the keyword iop(7/33=1) in your Gaussian frequency job for Gaussian to generate the force constant matrix, if running Molpro include keyword print, hessian') + logging.warn('Force Constant Matrix Missing Ignoring rotors, if running Gaussian if not already' + ' present you need to add the keyword iop(7/33=1) in your Gaussian frequency job for' + ' Gaussian to generate the force constant matrix, if running Molpro include keyword print,' + ' hessian') frequencies = numpy.array([]) rotors = numpy.array([]) for mode in conformer.modes: if isinstance(mode, HarmonicOscillator): mode.frequencies = (frequencies * self.frequencyScaleFactor,"cm^-1") - + self.species.conformer = conformer def save(self, outputFile): @@ -519,24 +539,24 @@ def save(self, outputFile): Save the results of the statistical mechanics job to the file located at `path` on disk. """ - + logging.info('Saving statistical mechanics parameters for {0}...'.format(self.species.label)) f = open(outputFile, 'a') conformer = self.species.conformer - + coordinates = conformer.coordinates.value_si * 1e10 number = conformer.number.value_si - + f.write('# Coordinates for {0} in Input Orientation (angstroms):\n'.format(self.species.label)) for i in range(coordinates.shape[0]): x = coordinates[i,0] y = coordinates[i,1] z = coordinates[i,2] f.write('# {0} {1:9.4f} {2:9.4f} {3:9.4f}\n'.format(symbol_by_number[number[i]], x, y, z)) - + string = 'conformer(label={0!r}, E0={1!r}, modes={2!r}, spinMultiplicity={3:d}, opticalIsomers={4:d}'.format( - self.species.label, + self.species.label, conformer.E0, conformer.modes, conformer.spinMultiplicity, @@ -546,12 +566,12 @@ def save(self, outputFile): string += ', frequency={0!r}'.format(self.species.frequency) except AttributeError: pass string += ')' - + f.write('{0}\n\n'.format(prettify(string))) - + f.close() - def plotHinderedRotor(self, angle, Vlist, cosineRotor, fourierRotor, rotor, rotorIndex, directory): + def plotHinderedRotor(self, angle, v_list, cosineRotor, fourierRotor, rotor, rotorIndex, directory): """ Plot the potential for the rotor, along with its cosine and Fourier series potential fits. The plot is saved to a set of files of the form @@ -561,16 +581,16 @@ def plotHinderedRotor(self, angle, Vlist, cosineRotor, fourierRotor, rotor, roto import pylab except ImportError: return - + phi = numpy.arange(0, 6.3, 0.02, numpy.float64) Vlist_cosine = numpy.zeros_like(phi) Vlist_fourier = numpy.zeros_like(phi) for i in range(phi.shape[0]): Vlist_cosine[i] = cosineRotor.getPotential(phi[i]) Vlist_fourier[i] = fourierRotor.getPotential(phi[i]) - + fig = pylab.figure(figsize=(6,5)) - pylab.plot(angle, Vlist / 4184., 'ok') + pylab.plot(angle, v_list / 4184., 'ok') linespec = '-r' if rotor is cosineRotor else '--r' pylab.plot(phi, Vlist_cosine / 4184., linespec) linespec = '-b' if rotor is fourierRotor else '--b' @@ -580,12 +600,12 @@ def plotHinderedRotor(self, angle, Vlist, cosineRotor, fourierRotor, rotor, roto pylab.xlabel('Angle') pylab.ylabel('Potential (kcal/mol)') pylab.title('{0} hindered rotor #{1:d}'.format(self.species.label, rotorIndex+1)) - + axes = fig.get_axes()[0] axes.set_xticks([float(j*constants.pi/4) for j in range(0,9)]) axes.set_xticks([float(j*constants.pi/8) for j in range(0,17)], minor=True) axes.set_xticklabels(['$0$', '$\pi/4$', '$\pi/2$', '$3\pi/4$', '$\pi$', '$5\pi/4$', '$3\pi/2$', '$7\pi/4$', '$2\pi$']) - + pylab.savefig(os.path.join(directory, '{0}_rotor_{1:d}.pdf'.format(self.species.label, rotorIndex+1))) pylab.close() @@ -600,9 +620,9 @@ def applyEnergyCorrections(E0, modelChemistry, atoms, bonds, is consistent with the normal gas-phase reference states. `atoms` is a dictionary associating element symbols with the number of that element in the molecule. The atom energies are in Hartrees, which are from single - atom calculations using corresponding model chemistries. - - The assumption for the multiplicity of each atom is: + atom calculations using corresponding model chemistries. + + The assumption for the multiplicity of each atom is: H doublet, C triplet, O triplet, N quartet, S triplet, P quartet, I doublet. `bonds` is a dictionary associating bond types with the number @@ -881,10 +901,10 @@ def projectRotors(conformer, F, rotors, linear, TS): constant matrix and use this to determine the vibrational frequencies. The list of vibrational frequencies is returned in cm^-1. - Refer to Gaussian whitepaper (http://gaussian.com/vib/) for procedure to calculate + Refer to Gaussian whitepaper (http://gaussian.com/vib/) for procedure to calculate harmonic oscillator vibrational frequencies using the force constant matrix. """ - + Nrotors = len(rotors) Natoms = len(conformer.mass.value) Nvib = 3 * Natoms - (5 if linear else 6) - Nrotors - (1 if (TS) else 0) @@ -909,7 +929,7 @@ def projectRotors(conformer, F, rotors, linear, TS): for i in range(Natoms): coordinates[i,0]-=xm - coordinates[i,1]-=ym + coordinates[i,1]-=ym coordinates[i,2]-=zm # Make vector with the root of the mass in amu for each atom amass=numpy.sqrt(mass/constants.amu) @@ -917,7 +937,7 @@ def projectRotors(conformer, F, rotors, linear, TS): # Rotation matrix I=conformer.getMomentOfInertiaTensor() PMoI, Ixyz = numpy.linalg.eigh(I) - + external=6 if linear: external=5 @@ -1005,7 +1025,7 @@ def projectRotors(conformer, F, rotors, linear, TS): # Get eigenvalues of internal force constant matrix, V = 3N-6 * 3N-6 eig, V = numpy.linalg.eigh(Fint) - logging.debug('Frequencies from internal Hessian') + logging.debug('Frequencies from internal Hessian') for i in range(3*Natoms-external): with numpy.warnings.catch_warnings(): numpy.warnings.filterwarnings('ignore', r'invalid value encountered in sqrt') @@ -1154,3 +1174,76 @@ def assign_frequency_scale_factor(model_chemistry): logging.info('Assigned a frequency scale factor of {0} for model chemistry {1}'.format( scale_factor,model_chemistry)) return scale_factor + + +def determine_rotor_symmetry(energies, label, pivots): + """ + Determine the rotor symmetry number from the potential scan given in :list:`energies` in J/mol units + Assumes the list represents a 360 degree scan + str:`label` is the species name, used for logging and error messages + list:`pivots` are the rotor's pivots, used for logging and error messages + The *worst* resolution for each peak and valley is determined. + The first criterion for a symmetric rotor is that the highest peak and the lowest peak must be within the + worst peak resolution (and the same is checked for valleys). + A second criterion for a symmetric rotor is that the highest and lowest peaks must be within 10% of + the highest peak value. This is only applied if the highest peak is above 2 kJ/mol. + """ + symmetry = None + min_e = min(energies) + max_e = max(energies) + if max_e > 2000: + tol = 0.10 * max_e # tolerance for the second criterion + else: + tol = max_e + peaks, valleys = list(), [energies[0]] # the peaks and valleys of the scan + worst_peak_resolution, worst_valley_resolution = 0, max(energies[1] - energies[0], energies[-2] - energies[-1]) + for i, e in enumerate(energies): + # identify peaks and valleys, and determine worst resolutions in the scan + if i != 0 and i != len(energies) - 1: + last_point = energies[i - 1] + next_point = energies[i + 1] + # this is an intermediate point in the scan + if e > last_point and e > next_point: + # this is a local peak + if any([diff > worst_peak_resolution for diff in [e - last_point, e - next_point]]): + worst_peak_resolution = max(e - last_point, e - next_point) + peaks.append(e) + elif e < last_point and e < next_point: + # this is a local valley + if any([diff > worst_valley_resolution for diff in [energies[i - 1] - e, next_point - e]]): + worst_valley_resolution = max(last_point - e, next_point - e) + valleys.append(e) + # The number of peaks and valley must always be the same (what goes up must come down), if it isn't then there's + # something seriously wrong with the scan + if len(peaks) != len(valleys): + raise InputError('Rotor of species {0} between pivots {1} does not have the same number' + ' of peaks and valleys.'.format(label, pivots)) + min_peak = min(peaks) + max_peak = max(peaks) + min_valley = min(valleys) + max_valley = max(valleys) + # Criterion 1: worst resolution + if max_peak - min_peak > worst_peak_resolution: + # The rotor cannot be symmetric + symmetry = 1 + reason = 'worst peak resolution criterion' + elif max_valley - min_valley > worst_valley_resolution: + # The rotor cannot be symmetric + symmetry = 1 + reason = 'worst valley resolution criterion' + # Criterion 2: 10% * max_peak + elif max_peak - min_peak > tol: + # The rotor cannot be symmetric + symmetry = 1 + reason = '10% of the maximum peak criterion' + else: + # We declare this rotor as symmetric and the symmetry number in the number of peaks (and valleys) + symmetry = len(peaks) + reason = 'number of peaks and valleys, all within the determined resolution criteria' + if symmetry not in [1, 2, 3]: + logging.warn('Determined symmetry number {0} for rotor of species {1} between pivots {2};' + ' you should make sure this makes sense'.format(symmetry, label, pivots)) + else: + logging.info('Determined a symmetry number of {0} for rotor of species {1} between pivots {2}' + ' based on the {3}.'.format(symmetry, label, pivots, reason)) + return symmetry diff --git a/arkane/statmechTest.py b/arkane/statmechTest.py new file mode 100644 index 0000000000..d75993d176 --- /dev/null +++ b/arkane/statmechTest.py @@ -0,0 +1,81 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + +""" +This script contains unit tests of the :mod:`arkane.main` module. +""" + +import unittest +import os + +from rmgpy.exceptions import InputError + +from arkane import Arkane +from arkane.statmech import StatMechJob, determine_rotor_symmetry +from arkane.qchem import QChemLog + +################################################################################ + + +class TestStatmech(unittest.TestCase): + """ + Contains unit tests of the StatmechJob class. + """ + @classmethod + def setUp(self): + arkane = Arkane() + self.job_list = arkane.loadInputFile(os.path.join(os.path.dirname(os.path.abspath(__file__)), + 'data', 'Benzyl', 'input.py')) + + def test_gaussian_log_file_error(self): + """Test that the proper error is raised if gaussian geometry and frequency file paths are not the same""" + job = self.job_list[-2] + self.assertTrue(isinstance(job, StatMechJob)) + with self.assertRaises(InputError): + job.load() + + def test_rotor_symmetry_determination(self): + """ + Test that the correct symmetry number is determined for rotor potential scans. + """ + path1 = os.path.join(os.path.dirname(os.path.abspath(__file__)), 'data', 'NCC_NRotor.out') + path2 = os.path.join(os.path.dirname(os.path.abspath(__file__)), 'data', 'NCC_CRotor.out') + scan_log1 = QChemLog(path1) + scan_log2 = QChemLog(path2) + v_list1, angle = scan_log1.loadScanEnergies() + v_list2, angle = scan_log2.loadScanEnergies() + symmetry1 = determine_rotor_symmetry(energies=v_list1, label='NCC', pivots=[]) + symmetry2 = determine_rotor_symmetry(energies=v_list2, label='NCC', pivots=[]) + self.assertEqual(symmetry1, 1) + self.assertEqual(symmetry2, 3) + + +if __name__ == '__main__': + unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/documentation/source/users/arkane/input.rst b/documentation/source/users/arkane/input.rst index 4e08df0179..801c06f5e9 100644 --- a/documentation/source/users/arkane/input.rst +++ b/documentation/source/users/arkane/input.rst @@ -306,8 +306,10 @@ scan in the following format:: The ``Energy`` can be in units of ``kJ/mol``, ``J/mol``, ``cal/mol``, ``kcal/mol``, ``cm^-1`` or ``hartree``. -The ``symmetry`` parameter will usually equal either 1, 2 or 3. Below are examples of internal rotor scans with these -commonly encountered symmetry numbers. First, ``symmetry = 3``: +The ``symmetry`` parameter will usually equal either 1, 2 or 3. It could be determined automatically by Arkane +(by simply not specifying it altogether), however it is always better to explicitly specify it if it is known. If it is +determined by Arkane, the log file will specify the determined value and what it was based on. Below are examples of +internal rotor scans with these commonly encountered symmetry numbers. First, ``symmetry = 3``: .. image:: symmetry_3_example.png diff --git a/documentation/source/users/arkane/input_pdep.rst b/documentation/source/users/arkane/input_pdep.rst index 9e3e7730f6..240ea7dae5 100644 --- a/documentation/source/users/arkane/input_pdep.rst +++ b/documentation/source/users/arkane/input_pdep.rst @@ -351,8 +351,10 @@ scan in the following format:: The ``Energy`` can be in units of ``kJ/mol``, ``J/mol``, ``cal/mol``, ``kcal/mol``, ``cm^-1`` or ``hartree``. -The ``symmetry`` parameter will usually equal either 1, 2 or 3. Below are examples of internal rotor scans with these -commonly encountered symmetry numbers. First, ``symmetry = 3``: +The ``symmetry`` parameter will usually equal either 1, 2 or 3. It could be determined automatically by Arkane +(by simply not specifying it altogether), however it is always better to explicitly specify it if it is known. If it is +determined by Arkane, the log file will specify the determined value and what it was based on. Below are examples of +internal rotor scans with these commonly encountered symmetry numbers. First, ``symmetry = 3``: .. image:: symmetry_3_example.png diff --git a/examples/arkane/species/Benzyl/benzyl.py b/examples/arkane/species/Benzyl/benzyl.py index 4c87611059..5bcb605595 100755 --- a/examples/arkane/species/Benzyl/benzyl.py +++ b/examples/arkane/species/Benzyl/benzyl.py @@ -23,6 +23,4 @@ frequencies = Log('BenzylFreq.log') -rotors = [ - HinderedRotor(scanLog=Log('BenzylRot1.log'), pivots=[12,4], top=[12,13,14], symmetry=2, fit='best'), - ] +rotors = [HinderedRotor(scanLog=Log('BenzylRot1.log'), pivots=[12,4], top=[12,13,14])] diff --git a/examples/arkane/species/C2H5/ethyl.py b/examples/arkane/species/C2H5/ethyl.py index cad5a79fa8..81fecf339b 100644 --- a/examples/arkane/species/C2H5/ethyl.py +++ b/examples/arkane/species/C2H5/ethyl.py @@ -19,14 +19,15 @@ 'Klip_2': -78.98344186, } -geometry = Log('ethyl_cbsqb3.log') +geometry = Log('ethyl_b3lyp.log') -frequencies = Log('ethyl_cbsqb3.log') +frequencies = Log('ethyl_b3lyp.log') """pivot are the two atoms that are attached to the rotor top contains the atoms that are being rotated including one of the atoms from pivots symmetry is the symmetry number of the scan -fit is fit of the scan data. It defaults to 'best', but can also be assigned as 'cosine' or 'fourier'""" -rotors = [ - HinderedRotor(scanLog=Log('ethyl_scan_72.log'), pivots=[1,2], top=[1,3,4], symmetry=6, fit='best') -] +fit is fit of the scan data. It defaults to 'best', but can also be assigned as 'cosine' or 'fourier' +Principally, the rotor symmetry can be automatically determined by Arkane, but could also be given by the user +(then the user's input overrides Arkane's determination): +rotors = [HinderedRotor(scanLog=Log('ethyl_scan_72.log'), pivots=[1,2], top=[1,3,4], symmetry=6, fit='best')]""" +rotors = [HinderedRotor(scanLog=Log('ethyl_scan_72.log'), pivots=[1,2], top=[1,3,4])] diff --git a/examples/arkane/species/C2H5/input.py b/examples/arkane/species/C2H5/input.py index 5de65faac4..2686bda120 100644 --- a/examples/arkane/species/C2H5/input.py +++ b/examples/arkane/species/C2H5/input.py @@ -7,5 +7,4 @@ species('C2H5', 'ethyl.py') -statmech('C2H5') thermo('C2H5', 'Wilhoit') diff --git a/examples/arkane/species/C2H6/C2H6.py b/examples/arkane/species/C2H6/C2H6.py index 73ce8aae86..e12c17bfa3 100644 --- a/examples/arkane/species/C2H6/C2H6.py +++ b/examples/arkane/species/C2H6/C2H6.py @@ -28,7 +28,8 @@ """pivot are the two atoms that are attached to the rotor top contains the atoms that are being rotated including one of the atoms from pivots symmetry is the symmetry number of the scan -fit is fit of the scan data. It defaults to 'best', but can also be assigned as 'cosine' or 'fourier'""" -rotors = [ - HinderedRotor(scanLog=Log('ethane_scan_1.log'), pivots=[1,5], top=[1,2,3,4], symmetry=3, fit='best'), -] +fit is fit of the scan data. It defaults to 'best', but can also be assigned as 'cosine' or 'fourier' +Principally, the rotor symmetry can be automatically determined by Arkane, but could also be given by the user +(then the user's input overrides Arkane's determination): +rotors = [HinderedRotor(scanLog=Log('ethane_scan_1.log'), pivots=[1,5], top=[1,2,3,4], symmetry=3, fit='best')]""" +rotors = [HinderedRotor(scanLog=Log('ethane_scan_1.log'), pivots=[1,5], top=[1,2,3,4], fit='best')]